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Sample records for monograph electronic computers

  1. The Learning Disabled and Computer Based Education: Program Design Strategies. CREATE Monograph Series.

    Science.gov (United States)

    Rubin, David; And Others

    Third in a series of six monographs on the use of new technologies in the instruction of learning disabled students, the paper explores program design strategies for computer-based instructional materials. Section 1 summarizes ideas related to models of perception and cognition, theories of instruction, and key characteristics of intelligent…

  2. Electronics and computer acronyms

    CERN Document Server

    Brown, Phil

    1988-01-01

    Electronics and Computer Acronyms presents a list of almost 2,500 acronyms related to electronics and computers. The material for this book is drawn from a number of subject areas, including electrical, electronics, computers, telecommunications, fiber optics, microcomputers/microprocessors, audio, video, and information technology. The acronyms also encompass avionics, military, data processing, instrumentation, units, measurement, standards, services, organizations, associations, and companies. This dictionary offers a comprehensive and broad view of electronics and all that is associated wi

  3. Computational Electronics and Electromagnetics

    Energy Technology Data Exchange (ETDEWEB)

    DeFord, J.F.

    1993-03-01

    The Computational Electronics and Electromagnetics thrust area is a focal point for computer modeling activities in electronics and electromagnetics in the Electronics Engineering Department of Lawrence Livermore National Laboratory (LLNL). Traditionally, they have focused their efforts in technical areas of importance to existing and developing LLNL programs, and this continues to form the basis for much of their research. A relatively new and increasingly important emphasis for the thrust area is the formation of partnerships with industry and the application of their simulation technology and expertise to the solution of problems faced by industry. The activities of the thrust area fall into three broad categories: (1) the development of theoretical and computational models of electronic and electromagnetic phenomena, (2) the development of useful and robust software tools based on these models, and (3) the application of these tools to programmatic and industrial problems. In FY-92, they worked on projects in all of the areas outlined above. The object of their work on numerical electromagnetic algorithms continues to be the improvement of time-domain algorithms for electromagnetic simulation on unstructured conforming grids. The thrust area is also investigating various technologies for conforming-grid mesh generation to simplify the application of their advanced field solvers to design problems involving complicated geometries. They are developing a major code suite based on the three-dimensional (3-D), conforming-grid, time-domain code DSI3D. They continue to maintain and distribute the 3-D, finite-difference time-domain (FDTD) code TSAR, which is installed at several dozen university, government, and industry sites.

  4. Advanced computing in electron microscopy

    CERN Document Server

    Kirkland, Earl J

    2010-01-01

    This book features numerical computation of electron microscopy images as well as multislice methods High resolution CTEM and STEM image interpretation are included in the text This newly updated second edition will bring the reader up to date on new developments in the field since the 1990's The only book that specifically addresses computer simulation methods in electron microscopy

  5. Molecular phylogeny, biogeography, and an e-monograph of the papaya family (Caricaceae) as an example of taxonomy in the electronic age

    OpenAIRE

    Antunes Carvalho, Fernanda

    2014-01-01

    This dissertation addresses an issue of key importance to the field of systematics, namely how to foster taxonomic work and the dissemination of knowledge about species by taking full advantage of electronic data and bioinformatic tools. I tested and applied modern systematic tools to produce an electronic monograph of a family of flowering plants, Caricaceae. In addition to a taxonomic revision, a molecular phylogeny of the family that includes representatives of all biological species clari...

  6. Introduction to electronic analogue computers

    CERN Document Server

    Wass, C A A

    1965-01-01

    Introduction to Electronic Analogue Computers, Second Revised Edition is based on the ideas and experience of a group of workers at the Royal Aircraft Establishment, Farnborough, Hants. This edition is almost entirely the work of Mr. K. C. Garner, of the College of Aeronautics, Cranfield. As various advances have been made in the technology involving electronic analogue computers, this book presents discussions on the said progress, including some acquaintance with the capabilities of electronic circuits and equipment. This text also provides a mathematical background including simple differen

  7. Computer electronics made simple computerbooks

    CERN Document Server

    Bourdillon, J F B

    1975-01-01

    Computer Electronics: Made Simple Computerbooks presents the basics of computer electronics and explains how a microprocessor works. Various types of PROMs, static RAMs, dynamic RAMs, floppy disks, and hard disks are considered, along with microprocessor support devices made by Intel, Motorola and Zilog. Bit slice logic and some AMD bit slice products are also described. Comprised of 14 chapters, this book begins with an introduction to the fundamentals of hardware design, followed by a discussion on the basic building blocks of hardware (NAND, NOR, AND, OR, NOT, XOR); tools and equipment that

  8. Quantum Computation and Spin Electronics

    OpenAIRE

    DiVincenzo, David P.; Burkard, Guido; Loss, Daniel; Sukhorukov, Eugene V.

    1999-01-01

    In this chapter we explore the connection between mesoscopic physics and quantum computing. After giving a bibliography providing a general introduction to the subject of quantum information processing, we review the various approaches that are being considered for the experimental implementation of quantum computing and quantum communication in atomic physics, quantum optics, nuclear magnetic resonance, superconductivity, and, especially, normal-electron solid state physics. We discuss five ...

  9. Cooling Technology for Electronic Computers

    Science.gov (United States)

    Nakayama, Wataru

    The rapid growth of data processing speed in computers has been sustained by the advances in cooling technology. This article first presents a review of the published data of heat loads in recent Japanese large-scale computers. The survey indicates that, since around 1980, the high-level integration of microelectronic circuits has brought about almost four fold increase in the power dissipation from logic chips. The integration also has invited the evolutions of multichip modules and new schemes of electronic interconnections. Forced convection air-cooling and liquid cooling coupled with thermal connectors are discussed with reference to the designs employed in actual computers. More advanced cooling schemes are also discussed. Finally, the importance of thermal environmental control of computer rooms is emphasized.

  10. RSC Chromatography Monographs Quantitative In Silico Chromatography Computational Modelling of Molecular Interactions.

    Science.gov (United States)

    Hanai, Toshihiko

    2014-07-29

    All early chromatographic techniques, starting from the primitive "ancient" chromatography introduced by Tswett in the very early twentieth century, perfected in partition chromatography in the 1940s by Martin and Synge, and extended to a variety of additional separation mechanisms later, were first entirely experimental trial-and-error methods. The early years can also be characterized by searching for theoretical base of various separation techniques that would allow establishing relation between the structure of the analytes and their chromatographic behavior. The advent of computers followed by development of the new software then revolutionized the theoretical approaches and enabled detailed modeling instead of tedious experimentation. This book introduces the readers to the era of computational modeling in which molecular interactions are used to analyze the mechanisms of general molecular interactions with a special focus on biological applications. This article is protected by copyright. All rights reserved.

  11. IARC Monographs

    DEFF Research Database (Denmark)

    Pearce, Neil E; Blair, Aaron; Vineis, Paolo

    2015-01-01

    BACKGROUND: Recently the International Agency for Research on Cancer (IARC) Programme for the Evaluation of Carcinogenic Risks to Humans has been criticized for several of its evaluations, and also the approach used to perform these evaluations. Some critics have claimed that IARC Working Groups...... carcinogens. We have examined here criticisms of the IARC classification process to determine the validity of these concerns. We review the history of IARC evaluations and describe how the IARC evaluations are performed. DISCUSSION: We conclude that these recent criticisms are unconvincing. The procedures....... This does not mean, however, that the current procedures are flawed. CONCLUSIONS: The IARC Monographs have made, and continue to make, major contributions to the scientific underpinning for societal actions to improve the public's health....

  12. Comparing Usage Patterns Recorded between an Electronic Reference and an Electronic Monograph Collection: The Differences in Searches and Full-Text Content Viewings

    Science.gov (United States)

    Lamothe, Alain R.

    2012-01-01

    This paper presents the results from a quantitative and systematic analysis comparing the online usage of an e-reference and an e-monograph collection. A very strong relationship exists between size and usage: the larger the collection, the greater the usage. An equally strong relationship exists between searches and viewings, meaning that the…

  13. Comparing Usage Patterns Recorded between an Electronic Reference and an Electronic Monograph Collection: The Differences in Searches and Full-Text Content Viewings

    Science.gov (United States)

    Lamothe, Alain R.

    2012-01-01

    This paper presents the results from a quantitative and systematic analysis comparing the online usage of an e-reference and an e-monograph collection. A very strong relationship exists between size and usage: the larger the collection, the greater the usage. An equally strong relationship exists between searches and viewings, meaning that the…

  14. An Analog Computer for Electronic Engineering Education

    Science.gov (United States)

    Fitch, A. L.; Iu, H. H. C.; Lu, D. D. C.

    2011-01-01

    This paper describes a compact analog computer and proposes its use in electronic engineering teaching laboratories to develop student understanding of applications in analog electronics, electronic components, engineering mathematics, control engineering, safe laboratory and workshop practices, circuit construction, testing, and maintenance. The…

  15. An Analog Computer for Electronic Engineering Education

    Science.gov (United States)

    Fitch, A. L.; Iu, H. H. C.; Lu, D. D. C.

    2011-01-01

    This paper describes a compact analog computer and proposes its use in electronic engineering teaching laboratories to develop student understanding of applications in analog electronics, electronic components, engineering mathematics, control engineering, safe laboratory and workshop practices, circuit construction, testing, and maintenance. The…

  16. Computational Complexity in Electronic Structure

    CERN Document Server

    Whitfield, James D; Aspuru-Guzik, Alan

    2012-01-01

    In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere shortcomings of the algorithm designers and programmers but could stem from the inherent difficulty of simulating quantum systems. Extensions of computer science and information processing exploiting quantum mechanics has led to new ways of understanding the ultimate limitations of computational power. Interestingly, this perspective helps us understand widely used model chemistries in a new light. In this article, the fundamentals of computational complexity will be reviewed and motivated from the vantage point of chemistry. Then recent results from the computational complexity literature regarding common model chemistries including Hartree-Fock and density functional theory are discussed.

  17. Computational Chemistry Using Modern Electronic Structure Methods

    Science.gov (United States)

    Bell, Stephen; Dines, Trevor J.; Chowdhry, Babur Z.; Withnall, Robert

    2007-01-01

    Various modern electronic structure methods are now days used to teach computational chemistry to undergraduate students. Such quantum calculations can now be easily used even for large size molecules.

  18. Computational Nanotechnology Molecular Electronics, Materials and Machines

    Science.gov (United States)

    Srivastava, Deepak; Biegel, Bryan A. (Technical Monitor)

    2002-01-01

    This presentation covers research being performed on computational nanotechnology, carbon nanotubes and fullerenes at the NASA Ames Research Center. Topics cover include: nanomechanics of nanomaterials, nanotubes and composite materials, molecular electronics with nanotube junctions, kinky chemistry, and nanotechnology for solid-state quantum computers using fullerenes.

  19. Single electron tunneling based arithmetic computation

    NARCIS (Netherlands)

    Lageweg, C.R.

    2004-01-01

    In this dissertation we investigate the implementation of computer arithmetic operations with Single Electron Tunneling (SET) technology based circuits. In our research we focus on the effective utilization of the SET technologys specific characteristic, i.e., the ability to control the transport of

  20. Monographs and Open Access

    Directory of Open Access Journals (Sweden)

    Geoffrey Crossick

    2016-03-01

    Full Text Available This article presents the project that I led for HEFCE on the implications of OA (open access for monographs and other long-form research publications. The likely requirement that books should be OA if submitted to the REF (Research Excellence Framework after next means that OA development must be based on an understanding of the importance of the monograph in the AHSS (arts, humanities and social sciences as well as the challenges involved in making the transition to online OA. The project focused on three issues and each is summarized in turn in the article: What is the place of the monograph and other long-form publications in AHSS disciplines that makes it so important? What is happening to the monograph and is there a crisis as some suggest? What are the issues involved in moving monographs into a digital and OA environment – not just the challenge of effective business models but also many other aspects of sustaining and enhancing the qualities of the monograph? These include third-party rights, technical challenges, licences and the need for international collaboration.

  1. Neuro-Inspired Computing with Stochastic Electronics

    KAUST Repository

    Naous, Rawan

    2016-01-06

    The extensive scaling and integration within electronic systems have set the standards for what is addressed to as stochastic electronics. The individual components are increasingly diverting away from their reliable behavior and producing un-deterministic outputs. This stochastic operation highly mimics the biological medium within the brain. Hence, building on the inherent variability, particularly within novel non-volatile memory technologies, paves the way for unconventional neuromorphic designs. Neuro-inspired networks with brain-like structures of neurons and synapses allow for computations and levels of learning for diverse recognition tasks and applications.

  2. Stackable Electronic Computer Modules And Interconnections

    Science.gov (United States)

    Bolotin, Gary S.

    1996-01-01

    Design concept for multiprocessor computer system calls for digital electronic processing circuits of various functionalities contained within identically shaped and sized regular polygonal modules interconnected and stacked by use of rings around edges. Rings contain wide-band bus circuits configured to provide connections to adjacent modules in same layer of stack and/or to modules in different layers. Provides flexibility of configuration to implement any of large variety of designs.

  3. Computer simulation of electronic excitations in beryllium

    CERN Document Server

    Popov, A V

    2016-01-01

    An effective method for the quantitative description of the electronic excited states of polyatomic systems is developed by using computer technology. The proposed method allows calculating various properties of matter at the atomic level within the uniform scheme. A special attention is paid to the description of beryllium atoms interactions with the external fields, comparable by power to the fields in atoms, molecules and clusters.

  4. GPU-accelerated computation of electron transfer.

    Science.gov (United States)

    Höfinger, Siegfried; Acocella, Angela; Pop, Sergiu C; Narumi, Tetsu; Yasuoka, Kenji; Beu, Titus; Zerbetto, Francesco

    2012-11-05

    Electron transfer is a fundamental process that can be studied with the help of computer simulation. The underlying quantum mechanical description renders the problem a computationally intensive application. In this study, we probe the graphics processing unit (GPU) for suitability to this type of problem. Time-critical components are identified via profiling of an existing implementation and several different variants are tested involving the GPU at increasing levels of abstraction. A publicly available library supporting basic linear algebra operations on the GPU turns out to accelerate the computation approximately 50-fold with minor dependence on actual problem size. The performance gain does not compromise numerical accuracy and is of significant value for practical purposes. Copyright © 2012 Wiley Periodicals, Inc.

  5. Analog and hybrid computing

    CERN Document Server

    Hyndman, D E

    2013-01-01

    Analog and Hybrid Computing focuses on the operations of analog and hybrid computers. The book first outlines the history of computing devices that influenced the creation of analog and digital computers. The types of problems to be solved on computers, computing systems, and digital computers are discussed. The text looks at the theory and operation of electronic analog computers, including linear and non-linear computing units and use of analog computers as operational amplifiers. The monograph examines the preparation of problems to be deciphered on computers. Flow diagrams, methods of ampl

  6. Electronic Mail: Another Justification for Using Computers in the Classroom.

    Science.gov (United States)

    Murranka, Patricia A.

    1982-01-01

    Various electronic mail systems are described (facsimile, communicating word processors, and computer-based message systems); applications of the computer-based message systems are examined; and the classroom applications of electronic mail are discussed. (CT)

  7. Interacting electrons theory and computational approaches

    CERN Document Server

    Martin, Richard M; Ceperley, David M

    2016-01-01

    Recent progress in the theory and computation of electronic structure is bringing an unprecedented level of capability for research. Many-body methods are becoming essential tools vital for quantitative calculations and understanding materials phenomena in physics, chemistry, materials science and other fields. This book provides a unified exposition of the most-used tools: many-body perturbation theory, dynamical mean field theory and quantum Monte Carlo simulations. Each topic is introduced with a less technical overview for a broad readership, followed by in-depth descriptions and mathematical formulation. Practical guidelines, illustrations and exercises are chosen to enable readers to appreciate the complementary approaches, their relationships, and the advantages and disadvantages of each method. This book is designed for graduate students and researchers who want to use and understand these advanced computational tools, get a broad overview, and acquire a basis for participating in new developments.

  8. Analyzing Workforce Education. Monograph.

    Science.gov (United States)

    Texas Community & Technical Coll. Workforce Education Consortium.

    This monograph examines the issue of task analysis as used in workplace literacy programs, debating the need for it and how to perform it in a rapidly changing environment. Based on experiences of community colleges in Texas, the report analyzes ways that task analysis can be done and how to implement work force education programs more quickly.…

  9. Multiple Primary Cancer Monograph

    Science.gov (United States)

    To identify groups of cancer survivors that are at increased risk for multiple primary cancers, investigators led an effort to provide the first comprehensive population-based analysis of the risk of subsequent cancer in the U.S., resulting in a monograph.

  10. Electronic Circuit Design Using HEP Computational Tools

    Science.gov (United States)

    Vaz, MÁRio

    CPSPICE is an eletronic circuit statistical simulation program develloped to run in a parallel environment under UNIX operating system and TCP/IP communications protocol, using CPS - Cooperative Processes Software, SPICE program and CERNLIB software package. It is part of a set of tools being devellop, intended to help electronic engineers to design, model and simulate complex systems and circuits for High Energy Physics detectors, based on statistical methods, using the same software and methodology used by HEP physicists for data analysis. CPSPICE simulates electronic circuits by Monte Carlo method, through several different processes running simultaneously SPICE in UNIX paralell computers or workstation farms. Data transfer between CPS processes for a modified version of SPICE2G6 is done by RAM memory, but can also be done through hard disk files if no source files are available for the simulator, and for bigger simulation output files. Simulation results are written in a HBOOK file as a NTUPLE, to be examined by HBOOK in batch model or interactevely by PAW - Physics Analysis Workstation -programs. The results can be visualized through histograms and graphics, and analyzed by statistical procedures available. The HBOOK file can be stored on hard disk for small amount of data, or into Exabyte tape file for large amount of data. HEP tools also helps circuit or component modelling, like MINUIT program from CERNLIB, that implements Nelder & Mead Simplex and Gradient with or without derivatives algorithms, and can be used for design optimization. This paper presents CPSPICE program implementation. The scheme adopted is suitable to make parallel other electronic circuit simulators.

  11. Intravenous coronary angiography using electron beam computed tomography

    NARCIS (Netherlands)

    Rensing, B J; Bongaerts, A H; van Geuns, R J; van Ooijen, P M; Oudkerk, M; de Feyter, P J

    1999-01-01

    Intravenous coronary angiography with electron beam computed tomography (EBCT) allows for the noninvasive visualisation of coronary arteries. With dedicated computer hardware and software, three-dimensional renderings of the coronary arteries, veins, and other cardiac structures can be constructed f

  12. A great disappearing act: the electronic analogue computer

    OpenAIRE

    Bissell, C.C.

    2004-01-01

    One historian of technology has called the analogue computer 'one of the great disappearing acts of the Twentieth Century'. This paper will look briefly at the origins, development and decline of the electronic analogue computer ..

  13. Electronic Mail for Personal Computers: Development Issues.

    Science.gov (United States)

    Tomer, Christinger

    1994-01-01

    Examines competing, commercially developed electronic mail programs and how these technologies will affect the functionality and quality of electronic mail. How new standards for client-server mail systems are likely to enhance messaging capabilities and the use of electronic mail for information retrieval are considered. (Contains eight…

  14. Electronic digital computers their use in science and engineering

    CERN Document Server

    Alt, Franz L

    1958-01-01

    Electronic Digital Computers: Their Use in Science and Engineering describes the principles underlying computer design and operation. This book describes the various applications of computers, the stages involved in using them, and their limitations. The machine is composed of the hardware which is run by a program. This text describes the use of magnetic drum for storage of data and some computing. The functions and components of the computer include automatic control, memory, input of instructions by using punched cards, and output from resulting information. Computers operate by using numbe

  15. Preface to the third monograph

    Directory of Open Access Journals (Sweden)

    Ajai R. Singh

    2004-05-01

    Full Text Available Fashions come and go. Filmstars have their hey days and sink into oblivion. Technological gadgets become outdated sometimes even before they enter the market. Everyone wants the latest in TVs, computers, mobiles, cars, household appliances, industrial machinery, the works.We want to hear the latest news. Nobody prefers to read yesterday's newspaper today out of choice. We also want to read the latest edition of a book, and look up recent references and research work.We want the latest in treatments as well. The most recent is always considered an advancement over what was available earlier. Newer therapies, newer investigations, newer procedures.But, at the some time, we want to go to the senior consultant. And, given a choice, the older the better. Even elsewhere, we do not go to the junior most person to solve our problems if we can approach the senior man, and he is amenable. The recent graduate or postgraduate has the latest information, but it is the senior man who sits on the panel of examiners.We want the most recent in some cases, and the older and more experienced in others. Why should this happen? How should we handle our great need to update our knowledge on the latest, and yet not neglect the old and time-tested?This dilemma occurs in the research field as well, and psychiatry is no exception.What can be a healthy way of resolving this issue is the subject matter of this monograph.

  16. National electronic medical records integration on cloud computing system.

    Science.gov (United States)

    Mirza, Hebah; El-Masri, Samir

    2013-01-01

    Few Healthcare providers have an advanced level of Electronic Medical Record (EMR) adoption. Others have a low level and most have no EMR at all. Cloud computing technology is a new emerging technology that has been used in other industry and showed a great success. Despite the great features of Cloud computing, they haven't been utilized fairly yet in healthcare industry. This study presents an innovative Healthcare Cloud Computing system for Integrating Electronic Health Record (EHR). The proposed Cloud system applies the Cloud Computing technology on EHR system, to present a comprehensive EHR integrated environment.

  17. Quantum Computing with an Electron Spin Ensemble

    DEFF Research Database (Denmark)

    Wesenberg, Janus; Ardavan, A.; Briggs, G.A.D.

    2009-01-01

    We propose to encode a register of quantum bits in different collective electron spin wave excitations in a solid medium. Coupling to spins is enabled by locating them in the vicinity of a superconducting transmission line cavity, and making use of their strong collective coupling to the quantized...

  18. Resolution Versus Error for Computational Electron Microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Luzi, Lorenzo; Stevens, Andrew; Yang, Hao; Browning, Nigel D.

    2017-07-01

    Images that are collected via scanning transmission electron microscopy (STEM) can be undersampled to avoid damage to the specimen while maintaining resolution [1, 2]. We have used BPFA to impute missing data and reduce noise [3]. The reconstruction is typically evaluated using the peak signal-to-noise ratio (PSNR). This measure is too conservative for STEM images and we propose that the Fourier ring correlation (FRC) is used instead to evaluate the reconstruction. We are not concerned with exact reconstruction of the truth image, and therefore PSNR is a conservative estimation of the quality of the reconstruction. Instead, we are concerned with the visual resolution of the image and whether atoms can be distinguished. We have evaluated the reconstruction of a simulated STEM image using the FRC and compared the results with the PSNR measurements. The FRC captures the resolution of the image and is not affected by a large MSE if the atom peaks are still distinguishable. The noisy and reconstructed images are shown in Figure 1. The simulated STEM image was sampled at 100%, 80%, 40%, and 20% of the original pixels to simulate an undersampled scan. The reconstruction was done using BPFA with a patch size of 10 x 10 and no overlapping patches. Not having overlapping patches produces inferior results but they are still acceptable. The dictionary size is 64 and 30 iterations were completed during each reconstruction. The 100% image was denoised instead of reconstructed. Poisson noise was applied to the simulated image with λ values of 500, 50, and 5 to simulate lower imaging dose. The original simulated STEM image was also included in our calculations and was generated using a dose of 1000. The simulated STEM image is 100 by 100 pixels and has essentially no high frequency components. The image reconstruction tends to smooth the data, also resulting in no high frequency components. This causes the FRC of the two images to be large at higher resolutions and may be

  19. Monograph of Coccinia (Cucurbitaceae).

    Science.gov (United States)

    Holstein, Norbert

    2015-01-01

    This monograph deals with all 95 names described in the Cucurbitaceae genus Coccinia and recognizes 25 species. Taxonomic novelties are Cocciniaadoensisvar.aurantiaca (C.Jeffrey) Holstein, stat. nov., Cocciniasessilifoliavar.variifolia (A.Meeuse) Holstein, stat. nov., and Cocciniaadoensisvar.jeffreyana Holstein, var. nov. For the 25 species 3157 collections were examined, of which 2024 were georeferenced to produce distribution maps. All species are distributed in sub-Saharan Africa with one species, Cocciniagrandis, extending from Senegal in West Africa east to Indonesia and being naturalized on Pacific Islands, in Australia, the Caribbean, and South America. Coccinia species are dioecious creepers or climbers with simple or bifid tendrils that occupy a range of habitats from arid scrubland, woodlands to lowland rainforest and mist forest. The corolla of Coccinia species is sympetalous, usually pale yellow to orange, and 1 to 4.5 cm long. Pollination is by bees foraging for pollen or nectar. After pollination, the developing ovary often exhibits longitudinal mottling, which usually disappears during maturation. All species produce berries with a pericarp in reddish colors (orange-red through to scarlet red), hence the generic name. The globose to cylindrical fruits contain numerous grayish-beige flat to lenticular seeds. Chromosome numbers are 2n = 20, 24, and 22 + XX/XY. Many Coccinia species are used for food, either as roasted tubers, greens as spinach, or the fruits as vegetables. Medicinal value is established in Cocciniagrandis, of which leaves and sap are used against diabetes.

  20. Computer Friends and Foes: Content of Undergraduates' Electronic Mail.

    Science.gov (United States)

    McCormick, Naomi B.; McCormick, John W.

    1992-01-01

    Discussion of computer-mediated communication focuses on a study of undergraduates in computer science courses that used observational and self-report techniques to examine the content of electronic mail messages. Work-related and various social uses are described, and examples of messages are included. (42 references) (LRW)

  1. Computational Study of Electron Delocalization in Hexaarylbenzenes

    Directory of Open Access Journals (Sweden)

    Citlalli Rios

    2014-03-01

    Full Text Available A number of hexaarylbenzene compounds were studied theoretically, in order to compare energy changes as a result of the toroidal delocalization effect that is characteristic of all these species. The energy was studied taking advantage of locally designed isodesmic reactions. Results indicate that the amount of aromaticity manifested by each substituent is a factor that should be considered when assessing the quantity of energy dissipated from each aromatic center. The influence of different substituents on electronic delocalization is also analyzed, as well as the role played by their frontier molecular orbitals.

  2. Quantum computing with an electron spin ensemble.

    Science.gov (United States)

    Wesenberg, J H; Ardavan, A; Briggs, G A D; Morton, J J L; Schoelkopf, R J; Schuster, D I; Mølmer, K

    2009-08-14

    We propose to encode a register of quantum bits in different collective electron spin wave excitations in a solid medium. Coupling to spins is enabled by locating them in the vicinity of a superconducting transmission line cavity, and making use of their strong collective coupling to the quantized radiation field. The transformation between different spin waves is achieved by applying gradient magnetic fields across the sample, while a Cooper pair box, resonant with the cavity field, may be used to carry out one- and two-qubit gate operations.

  3. Computer Simulation of Electron Positron Annihilation Processes

    Energy Technology Data Exchange (ETDEWEB)

    Chen, y

    2003-10-02

    With the launching of the Next Linear Collider coming closer and closer, there is a pressing need for physicists to develop a fully-integrated computer simulation of e{sup +}e{sup -} annihilation process at center-of-mass energy of 1TeV. A simulation program acts as the template for future experiments. Either new physics will be discovered, or current theoretical uncertainties will shrink due to more accurate higher-order radiative correction calculations. The existence of an efficient and accurate simulation will help us understand the new data and validate (or veto) some of the theoretical models developed to explain new physics. It should handle well interfaces between different sectors of physics, e.g., interactions happening at parton levels well above the QCD scale which are described by perturbative QCD, and interactions happening at much lower energy scale, which combine partons into hadrons. Also it should achieve competitive speed in real time when the complexity of the simulation increases. This thesis contributes some tools that will be useful for the development of such simulation programs. We begin our study by the development of a new Monte Carlo algorithm intended to perform efficiently in selecting weight-1 events when multiple parameter dimensions are strongly correlated. The algorithm first seeks to model the peaks of the distribution by features, adapting these features to the function using the EM algorithm. The representation of the distribution provided by these features is then improved using the VEGAS algorithm for the Monte Carlo integration. The two strategies mesh neatly into an effective multi-channel adaptive representation. We then present a new algorithm for the simulation of parton shower processes in high energy QCD. We want to find an algorithm which is free of negative weights, produces its output as a set of exclusive events, and whose total rate exactly matches the full Feynman amplitude calculation. Our strategy is to create

  4. Computation of electron energy loss spectra by an iterative method

    Energy Technology Data Exchange (ETDEWEB)

    Koval, Peter [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, E-20018 San Sebastián (Spain); Centro de Física de Materiales CFM-MPC, Centro Mixto CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, E-20018 San Sebastián (Spain); Ljungberg, Mathias Per [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, E-20018 San Sebastián (Spain); Foerster, Dietrich [LOMA, Université de Bordeaux 1, 351 Cours de la Liberation, 33405 Talence (France); Sánchez-Portal, Daniel [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, E-20018 San Sebastián (Spain); Centro de Física de Materiales CFM-MPC, Centro Mixto CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, E-20018 San Sebastián (Spain)

    2015-07-01

    A method is presented to compute the dielectric function for extended systems using linear response time-dependent density functional theory. Localized basis functions with finite support are used to expand both eigenstates and response functions. The electron-energy loss function is directly obtained by an iterative Krylov-subspace method. We apply our method to graphene and silicon and compare it to plane-wave based approaches. Finally, we compute electron-energy loss spectrum of C{sub 60} crystal to demonstrate the merits of the method for molecular crystals, where it will be most competitive.

  5. Efficient computation of electron-electron bremsstrahlung emission in a hot thermal plasma

    Science.gov (United States)

    Haug, E.

    1989-07-01

    A formula for the cross section of electron-electron bremsstrahlung (EEB) in the center-of-mass system is used to calculate the spectrum of EEB in a hot thermal plasma as well as the total rate of energy loss due to EEB with a minimum amount of computing time.

  6. Simulation of scanning transmission electron microscope images on desktop computers

    Energy Technology Data Exchange (ETDEWEB)

    Dwyer, C., E-mail: christian.dwyer@mcem.monash.edu.au [Monash Centre for Electron Microscopy, Department of Materials Engineering, Monash University, Victoria 3800 (Australia)

    2010-02-15

    Two independent strategies are presented for reducing the computation time of multislice simulations of scanning transmission electron microscope (STEM) images: (1) optimal probe sampling, and (2) the use of desktop graphics processing units. The first strategy is applicable to STEM images generated by elastic and/or inelastic scattering, and requires minimal effort for its implementation. Used together, these two strategies can reduce typical computation times from days to hours, allowing practical simulation of STEM images of general atomic structures on a desktop computer.

  7. Computational aspects of electronic transport in nanoscale devices

    DEFF Research Database (Denmark)

    Sørensen, Hans Henrik Brandenborg

    2008-01-01

    This thesis is concerned with the modeling of electronic properties of nano-scale devices. In particular the computational aspects of calculating the transmission and current-voltage characteristics of Landauer-Büttiker two-probe systems are in focus. To begin with, the main existing methods...

  8. Coronary artery fly-through using electron beam computed tomography

    NARCIS (Netherlands)

    van Ooijen, P M; Oudkerk, M; van Geuns, R J; Rensing, B J; de Feyter, P J

    2000-01-01

    BACKGROUND: Virtual reality techniques have recently been introduced into clinical medicine. This study examines the possibility of coronary artery fly-through using a dataset obtained by noninvasive coronary angiography with contrast-enhanced electron-beam computed tomography. METHODS AND RESULTS:

  9. Coronary Artery Fly-Through Using Electron Beam Computed Tomography

    NARCIS (Netherlands)

    P.M.A. van Ooijen (Peter); M. Oudkerk (Matthijs); R.J.M. van Geuns (Robert Jan); B.J.W.M. Rensing (Benno); P.J. de Feyter (Pim)

    2000-01-01

    textabstractBACKGROUND: Virtual reality techniques have recently been introduced into clinical medicine. This study examines the possibility of coronary artery fly-through using a dataset obtained by noninvasive coronary angiography with contrast-enhanced electron-beam computed tom

  10. Databases for Computer Science and Electronics: COMPENDEX, ELCOM, and INSPEC.

    Science.gov (United States)

    Marsden, Tom; Laub, Barbara

    1981-01-01

    Describes the selection policies, subject access, search aids, indexing, coverage, and currency of three online databases in the fields of electronics and computer science: COMPENDEX, ELCOM, and INSPEC. Sample searches are displayed for each database. A bibliography cites five references. (FM)

  11. 78 FR 1247 - Certain Electronic Devices, Including Wireless Communication Devices, Tablet Computers, Media...

    Science.gov (United States)

    2013-01-08

    ... COMMISSION Certain Electronic Devices, Including Wireless Communication Devices, Tablet Computers, Media... importation of certain electronic devices, including wireless communication devices, tablet computers, media... United States after importation of certain electronic devices, including wireless communication...

  12. The Research Use of Astronomical Monographs

    Science.gov (United States)

    Abt, Helmut A.

    2014-04-01

    I explored the use of astronomical monographs used for research. After scanning 135 monographs (excluding conference proceedings and textbooks) listed in 2000-2003 issues of Physics Today and counting citations of them in 2000-2013 in ADS (Astrophysics Data System), I found that 67% of the monographs received fewer than 2 citations per year. The average citation rate for the 135 monographs is statistically the same as for ApJ papers. In contrast, only 41% of the ApJ papers produce fewer than 2 citations per year. ADS also counts the number of times each book or paper is read on-line. The average in 14 years is 181 ± 27 times for the monographs and 633 ± 47 times for ApJ papers. The total numbers of citations in 14 years for the monographs ranged from 0 to 711. I explored reasons for this range and only learned that it did not depend on (1) the numbers of book reviews published or (2) the scientific stature of the authors. I am unable to predict whether a monograph will be successful or not. The decreasing of references to monographs seems to be due to (1) monographs becoming so expensive that individuals and libraries cannot afford many of them, (2) readers seeming to prefer concise reviews, such as online searches and the Annual Reviews, and (3) most of the monographs having not been available free online.

  13. Computer modeling of electron and proton transport in chloroplasts.

    Science.gov (United States)

    Tikhonov, Alexander N; Vershubskii, Alexey V

    2014-07-01

    Photosynthesis is one of the most important biological processes in biosphere, which provides production of organic substances from atmospheric CO2 and water at expense of solar energy. In this review, we contemplate computer models of oxygenic photosynthesis in the context of feedback regulation of photosynthetic electron transport in chloroplasts, the energy-transducing organelles of the plant cell. We start with a brief overview of electron and proton transport processes in chloroplasts coupled to ATP synthesis and consider basic regulatory mechanisms of oxygenic photosynthesis. General approaches to computer simulation of photosynthetic processes are considered, including the random walk models of plastoquinone diffusion in thylakoid membranes and deterministic approach to modeling electron transport in chloroplasts based on the mass action law. Then we focus on a kinetic model of oxygenic photosynthesis that includes key stages of the linear electron transport, alternative pathways of electron transfer around photosystem I (PSI), transmembrane proton transport and ATP synthesis in chloroplasts. This model includes different regulatory processes: pH-dependent control of the intersystem electron transport, down-regulation of photosystem II (PSII) activity (non-photochemical quenching), the light-induced activation of the Bassham-Benson-Calvin (BBC) cycle. The model correctly describes pH-dependent feedback control of electron transport in chloroplasts and adequately reproduces a variety of experimental data on induction events observed under different experimental conditions in intact chloroplasts (variations of CO2 and O2 concentrations in atmosphere), including a complex kinetics of P700 (primary electron donor in PSI) photooxidation, CO2 consumption in the BBC cycle, and photorespiration. Finally, we describe diffusion-controlled photosynthetic processes in chloroplasts within the framework of the model that takes into account complex architecture of

  14. Quantum Computing with Electron Spins in Quantum Dots

    CERN Document Server

    Vandersypen, L M K; Van Beveren, L H W; Elzerman, J M; Greidanus, J S; De Franceschi, S; Kouwenhoven, Leo P

    2002-01-01

    We present a set of concrete and realistic ideas for the implementation of a small-scale quantum computer using electron spins in lateral GaAs/AlGaAs quantum dots. Initialization is based on leads in the quantum Hall regime with tunable spin-polarization. Read-out hinges on spin-to-charge conversion via spin-selective tunneling to or from the leads, followed by measurement of the number of electron charges on the dot via a charge detector. Single-qubit manipulation relies on a microfabricated wire located close to the quantum dot, and two-qubit interactions are controlled via the tunnel barrier connecting the respective quantum dots. Based on these ideas, we have begun a series of experiments in order to demonstrate unitary control and to measure the coherence time of individual electron spins in quantum dots.

  15. Many-electron correlations in computations of sodium atom photoabsorption

    Directory of Open Access Journals (Sweden)

    Alexey V. Konovalov

    2016-03-01

    Full Text Available The role of many-electron correlations in photoabsorption processes has been investigated. The results of numerical computations of photoionization cross sections of sodium atom are presented. The many-body effects such as interchannel correlations resulting in autoionization resonance peaks, as well as effects of atomic core polarization were taken into account in the computations in terms of RPAE. Polarization corrections were accounted for using both static and dynamic polarization potentials. The influence of correlations on the position and the form of resonance peaks was studied. The obtained results demonstrate necessity of taking into account polarization effects, especially for clarification of autoionization resonance peaks position and the cross-section magnitudes in the low energy range. The best agreement with experimental data was reached with the model of dynamic polarization potential based on Dyson equation.

  16. [Computer-aided electronic prescribing in Spanish hospitals].

    Science.gov (United States)

    Rubio Fernández, M; Aldaz Francés, R; García Gómez, C; Valladolid Walsh, A

    2005-01-01

    To describe electronic prescribing in a sample of Spanish hospitals and activities derived from its implementation in Hospital Pharmacy Departments, software features and acceptance. A survey that included data related to program implantation and performance in hospitals with diverse characteristics was designed. It was posted at the Sociedad Española de Farmacia Hospitalaria website for a 6-month period and completed by phone. A total of 47 hospitals answered the survey. 13 (27.7%) had electronic prescribing systems, and of these, 8 of them had more than 75% of beds included in the system. In 15 (31.9%) hospitals that did not have it, its implementation was in project in the near future. Software applications used in this new health technology were not homogeneous, while integration of applications that facilitate Pharmaceutical Care tasks was infrequent. In 61.5% of the hospitals with electronic prescribing, transcription used to be the pharmacist s task. In 92.3% of these hospitals, order validation is currently carried out by pharmacists. The degree of satisfaction with the system was rated as good or very good by 92.3% of pharmacists. Computer-aided electronic prescribing appears to be a helpful tool for restructuring Department organization and investing time in new activities. A more ambitious and effective approach to clinical activities will therefore be possible. System optimization requires taking into account factors such as worker time investment, since new activities will be developed, along with the need for training courses.

  17. Design of Carborane Molecular Architectures via Electronic Structure Computations

    Directory of Open Access Journals (Sweden)

    Josep M. Oliva

    2009-01-01

    Full Text Available Quantum-mechanical electronic structure computations were employed to explore initial steps towards a comprehensive design of polycarborane architectures through assembly of molecular units. Aspects considered were (i the striking modification of geometrical parameters through substitution, (ii endohedral carboranes and proposed ejection mechanisms for energy/ion/atom/energy storage/transport, (iii the excited state character in single and dimeric molecular units, and (iv higher architectural constructs. A goal of this work is to find optimal architectures where atom/ion/energy/spin transport within carborane superclusters is feasible in order to modernize and improve future photoenergy processes.

  18. Computational electronics semiclassical and quantum device modeling and simulation

    CERN Document Server

    Vasileska, Dragica; Klimeck, Gerhard

    2010-01-01

    Starting with the simplest semiclassical approaches and ending with the description of complex fully quantum-mechanical methods for quantum transport analysis of state-of-the-art devices, Computational Electronics: Semiclassical and Quantum Device Modeling and Simulation provides a comprehensive overview of the essential techniques and methods for effectively analyzing transport in semiconductor devices. With the transistor reaching its limits and new device designs and paradigms of operation being explored, this timely resource delivers the simulation methods needed to properly model state-of

  19. 25 CFR 502.7 - Electronic, computer or other technologic aid.

    Science.gov (United States)

    2010-04-01

    ... 25 Indians 2 2010-04-01 2010-04-01 false Electronic, computer or other technologic aid. 502.7... DEFINITIONS OF THIS CHAPTER § 502.7 Electronic, computer or other technologic aid. (a) Electronic, computer or other technologic aid means any machine or device that: (1) Assists a player or the playing of a...

  20. Collaborative Computational Project for Electron cryo-Microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Wood, Chris; Burnley, Tom [Science and Technology Facilities Council, Research Complex at Harwell, Didcot OX11 0FA (United Kingdom); Patwardhan, Ardan [European Molecular Biology Laboratory, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD (United Kingdom); Scheres, Sjors [MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge Biomedical Campus, Cambridge CB2 0QH (United Kingdom); Topf, Maya [University of London, Malet Street, London WC1E 7HX (United Kingdom); Roseman, Alan [University of Manchester, Oxford Road, Manchester M13 9PT (United Kingdom); Winn, Martyn, E-mail: martyn.winn@stfc.ac.uk [Science and Technology Facilities Council, Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); Science and Technology Facilities Council, Research Complex at Harwell, Didcot OX11 0FA (United Kingdom)

    2015-01-01

    The Collaborative Computational Project for Electron cryo-Microscopy (CCP-EM) is a new initiative for the structural biology community, following the success of CCP4 for macromolecular crystallography. Progress in supporting the users and developers of cryoEM software is reported. The Collaborative Computational Project for Electron cryo-Microscopy (CCP-EM) has recently been established. The aims of the project are threefold: to build a coherent cryoEM community which will provide support for individual scientists and will act as a focal point for liaising with other communities, to support practising scientists in their use of cryoEM software and finally to support software developers in producing and disseminating robust and user-friendly programs. The project is closely modelled on CCP4 for macromolecular crystallography, and areas of common interest such as model fitting, underlying software libraries and tools for building program packages are being exploited. Nevertheless, cryoEM includes a number of techniques covering a large range of resolutions and a distinct project is required. In this article, progress so far is reported and future plans are discussed.

  1. Quantum computing by optical control of electron spins

    CERN Document Server

    Liu, Ren-Bao; Sham, L J

    2010-01-01

    We review the progress and main challenges in implementing large-scale quantum computing by optical control of electron spins in quantum dots (QDs). Relevant systems include self-assembled QDs of III-V or II-VI compound semiconductors (such as InGaAs and CdSe), monolayer fluctuation QDs in compound semiconductor quantum wells, and impurity centers in solids such as P-donors in silicon and nitrogen-vacancy centers in diamond. The decoherence of the electron spin qubits is discussed and various schemes for countering the decoherence problem are reviewed. We put forward designs of local nodes consisting of a few qubits which can be individually addressed and controlled. Remotely separated local nodes are connected by photonic structures (microcavities and waveguides) to form a large-scale distributed quantum system or a quantum network. The operation of the quantum network consists of optical control of a single electron spin, coupling of two spins in a local nodes, optically controlled quantum interfacing betwe...

  2. Computational Electronic Structure of Antiferromagnetic Centers in Metalloproteins.

    Science.gov (United States)

    Rodriguez, Jorge H.

    2003-03-01

    Nature uses the properties of transition metal ions to carry out a variety of functions associated with vital life processes such as respiration and the transport of oxygen. Oxo-bridged diiron centers are intriguing structural motifs which are present in dioxygen transporting proteins and display antiferromagnetic ordering. We have performed a comprehensive study of the electronic structure and magnetic properties of structurally characterized models for diiron-oxo proteins. Results from Kohn-Sham density functional theory show that the models are antiferromagnetically coupled in agreement with experiment. The physical origin of the spin coupling has been elucidated as the main superexchange pathways responsible for magnetic ordering have been identified. In addition, the exchange constants that parameterize the Heisenberg Hamiltonian, H=JS_1.S_2, have been predicted in excellent agreement with experiment. Our results are important for establishing correlations between electronic structure and biomolecular function and show that computational electronic structure can be used as a powerful tool for the investigation of biomolecular magnetism.

  3. Effects of passive computer use time and non-computer work time on the performance of electronic activity monitoring.

    Science.gov (United States)

    Hwang, Yaw-Huei; Chen, Yen-Ting; Yeh, Jao-Yu; Liang, Huey-Wen

    2010-10-01

    This study aimed to examine the effects of passive and non-computer work time on the estimation of computer use times by electronic activity monitoring. A total of 20 subjects with computers were monitored for 3 h. Average relative error for total computer use time estimation was about 4%, given that non-computer work time was 20% of the 3-h monitored period. No significant impact of passive computer use time was found in this study. Non-computer work time of 40% or less is suggested as criteria for the application of electronic activity monitoring to ensure reliability in the physical work loading assessment. Statement of Relevance: This research studied the criteria of non-computer work time for the appropriate use of electronic activity monitoring to ensure reliability in the assessment of physical work loading. It is suggested that it should be set to 40% or less of the 3-h monitoring period.

  4. Force Limited Vibration Testing Monograph

    Science.gov (United States)

    Scharton, Terry D.

    1997-01-01

    The practice of limiting the shaker force in vibration tests was investigated at the NASA Jet Propulsion Laboratory (JPL) in 1990 after the mechanical failure of an aerospace component during a vibration test. Now force limiting is used in almost every major vibration test at JPL and in many vibration tests at NASA Goddard Space Flight Center (GSFC) and at many aerospace contractors. The basic ideas behind force limiting have been in the literature for several decades, but the piezo-electric force transducers necessary to conveniently implement force limiting have been available only in the last decade. In 1993, funding was obtained from the NASA headquarters Office of Chief Engineer to develop and document the technology needed to establish force limited vibration testing as a standard approach available to all NASA centers and aerospace contractors. This monograph is the final report on that effort and discusses the history, theory, and applications of the method in some detail.

  5. Computing environmental life of electronic products based on failure physics

    Institute of Scientific and Technical Information of China (English)

    Yongqiang Zhang; Zongchang Xu; Chunyang Hu

    2016-01-01

    In some situations, the accelerated life test on en-vironmental stress for electronic products is not easily imple-mented due to various restrictions, and thus engineers are lacking of data of the product life test. Concerning this prob-lem, environmental life of the printed circuit board (PCB) board is calculated by way of physics of failure. Influences of thermal cycle and vibration on PCB and its components are studied. Based on the analysis of force and stress between components and the PCB board in thermal cycle events and vibration events, four life computing models of pins and sol-dered dots are established. The miler damage ratio is used to calculate the accumulated damage of a pin or a soldered dot, and then the environment life of the PCB board can be de-termined by the first failed one. Finaly, an example is used to ilustrate the models and their calculations.

  6. Computational studies of model disordered and strongly correlated electronic systems

    Science.gov (United States)

    Johri, Sonika

    cannot be achieved perfectly in experiments. A chapter of this thesis is devoted to studying signatures of incomplete localization in a disordered system with interacting particles which is coupled to a bath. . Strongly interacting particles can also give rise to topological phases of matter that have exotic emergent properties, such as quasiparticles with fractional charges and anyonic, or perhaps even non-Abelian statistics. In addition to their intrinsic novelty, these particles (e.g. Majorana fermions) may be the building blocks of future quantum computers. The third part of my thesis focuses on the best experimentally known realizations of such systems - the fractional quantum Hall effect (FQHE) which occurs in two-dimensional electron gases in a strong perpendicular magnetic field. It has been observed in systems such as semiconductor heterostructures and, more recently, graphene. I have developed software for exact diagonalization of the many-body FQHE problem on the surface of a cylinder, a hitherto unstudied type of geometry. This geometry turns out to be optimal for the DMRG algorithm. Using this new geometry, I have studied properties of various fractionally-filled states, computing the overlap between exact ground states and model wavefunctions, their edge excitations, and entanglement spectra. I have calculated the sizes and tunneling amplitudes of quasiparticles, information which is needed to design the interferometers used to experimentally measure their Aharanov-Bohm phase. I have also designed numerical probes of the recently discovered geometric degree of freedom of FQHE states.

  7. Insights into Proton-Coupled Electron Transfer from Computation

    Science.gov (United States)

    Provorse, Makenzie R.

    Proton-coupled electron transfer (PCET) is utilized throughout Nature to facilitate essential biological processes, such as photosynthesis, cellular respiration, and DNA replication and repair. The general approach to studying PCET processes is based on a two-dimensional More O'Ferrall-Jencks diagram in which electron transfer (ET) and proton transfer (PT) occur in a sequential or concerted fashion. Experimentally, it is difficult to discern the contributing factors of concerted PCET mechanisms. Several theoretical approaches have arisen to qualitatively and quantitatively investigate these reactions. Here, we present a multistate density functional theory (MSDFT) method to efficiently and accurately model PCET mechanisms. The MSDFT method is validated against experimental and computational data previously reported on an isoelectronic series of small molecule self-exchange hydrogen atom transfer reactions and a model complex specifically designed to study long-range ET through a hydrogen-bonded salt-bridge interface. Further application of this method to the hydrogen atom abstraction of ascorbate by a nitroxyl radical demonstrates the sensitivity of the thermodynamic and kinetic properties to solvent effects. In particular, the origin of the unusual kinetic isotope effect is investigated. Lastly, the MSDFT is employed in a combined quantum mechanical/molecular mechanical (QM/MM) approach to explicitly model PCET in condensed phases.

  8. A Crafts-Oriented Approach to Computing in High School: Introducing Computational Concepts, Practices, and Perspectives with Electronic Textiles

    Science.gov (United States)

    Kafai, Yasmin B.; Lee, Eunkyoung; Searle, Kristin; Fields, Deborah; Kaplan, Eliot; Lui, Debora

    2014-01-01

    In this article, we examine the use of electronic textiles (e-textiles) for introducing key computational concepts and practices while broadening perceptions about computing. The starting point of our work was the design and implementation of a curriculum module using the LilyPad Arduino in a pre-AP high school computer science class. To…

  9. Monograph on prospective developments in oceanology

    Science.gov (United States)

    Monin, A. S.

    1986-01-01

    Excerpts from a chapter of a monograph, Oceanology in the Year 2000, which has been prepared for publication at the USSR Academy of Sciences' Institute of Oceanology, is presented. The author of this chapter is A. S. Morin, corresponding member of the USSR Academy of Sciences and director of the oceanology institute. The monograph is said to be the collective work of a group of specialists. Monin views prospective developments of oceanology and oceanology related research and development, technology and expedition research.

  10. 77 FR 50726 - Software Requirement Specifications for Digital Computer Software and Complex Electronics Used in...

    Science.gov (United States)

    2012-08-22

    ... COMMISSION Software Requirement Specifications for Digital Computer Software and Complex Electronics Used in... Digital Computer Software and Complex Electronics used in Safety Systems of Nuclear Power Plants.'' The DG... National Standards Institute and Institute of Electrical and Electronics Engineers (ANSI/IEEE) Standard...

  11. Computer simulation of electronic excitation in atomic collision cascades

    Energy Technology Data Exchange (ETDEWEB)

    Duvenbeck, A.

    2007-04-05

    The impact of an keV atomic particle onto a solid surface initiates a complex sequence of collisions among target atoms in a near-surface region. The temporal and spatial evolution of this atomic collision cascade leads to the emission of particles from the surface - a process usually called sputtering. In modern surface analysis the so called SIMS technology uses the flux of sputtered particles as a source of information on the microscopical stoichiometric structure in the proximity of the bombarded surface spots. By laterally varying the bombarding spot on the surface, the entire target can be scanned and chemically analyzed. However, the particle detection, which bases upon deflection in electric fields, is limited to those species that leave the surface in an ionized state. Due to the fact that the ionized fraction of the total flux of sputtered atoms often only amounts to a few percent or even less, the detection is often hampered by rather low signals. Moreover, it is well known, that the ionization probability of emitted particles does not only depend on the elementary species, but also on the local environment from which a particle leaves the surface. Therefore, the measured signals for different sputtered species do not necessarily represent the stoichiometric composition of the sample. In the literature, this phenomenon is known as the Matrix Effect in SIMS. In order to circumvent this principal shortcoming of SIMS, the present thesis develops an alternative computer simulation concept, which treats the electronic energy losses of all moving atoms as excitation sources feeding energy into the electronic sub-system of the solid. The particle kinetics determining the excitation sources are delivered by classical molecular dynamics. The excitation energy calculations are combined with a diffusive transport model to describe the spread of excitation energy from the initial point of generation. Calculation results yield a space- and time-resolved excitation

  12. 77 FR 27078 - Certain Electronic Devices, Including Mobile Phones and Tablet Computers, and Components Thereof...

    Science.gov (United States)

    2012-05-08

    ... Trade Commission has received a complaint entitled Certain Electronic Devices, Including Mobile Phones... From the Federal Register Online via the Government Publishing Office INTERNATIONAL TRADE COMMISSION Certain Electronic Devices, Including Mobile Phones and Tablet Computers, and Components...

  13. Phase II Final Report Computer Optimization of Electron Guns

    Energy Technology Data Exchange (ETDEWEB)

    R. Lawrence Ives; Thuc Bui; Hien Tran; Michael Read; Adam Attarian; William Tallis

    2011-04-15

    This program implemented advanced computer optimization into an adaptive mesh, finite element, 3D, charged particle code. The routines can optimize electron gun performance to achieve a specified current, beam size, and perveance. It can also minimize beam ripple and electric field gradients. The magnetics optimization capability allows design of coil geometries and magnetic material configurations to achieve a specified axial magnetic field profile. The optimization control program, built into the charged particle code Beam Optics Analyzer (BOA) utilizes a 3D solid modeling package to modify geometry using design tables. Parameters within the graphical user interface (currents, voltages, etc.) can be directly modified within BOA. The program implemented advanced post processing capability for the optimization routines as well as the user. A Graphical User Interface allows the user to set up goal functions, select variables, establish ranges of variation, and define performance criteria. The optimization capability allowed development of a doubly convergent multiple beam gun that could not be designed using previous techniques.

  14. Noninvasive coronary artery angiography using electron beam computed tomography

    Science.gov (United States)

    Rumberger, John A.; Rensing, Benno J.; Reed, Judd E.; Ritman, Erik L.; Sheedy, Patrick F., II

    1996-04-01

    Electron beam computed tomography (EBCT), also known as ultrafast-CT or cine-CT, uses a unique scanning architecture which allows for multiple high spatial resolution electrocardiographic triggered images of the beating heart. A recent study has demonstrated the feasibility of qualitative comparisons between EBCT derived 3D coronary angiograms and invasive angiography. Stenoses of the proximal portions of the left anterior descending and right coronary arteries were readily identified, but description of atherosclerotic narrowing in the left circumflex artery (and distal epicardial disease) was not possible with any degree of confidence. Although these preliminary studies support the notion that this approach has potential, the images overall were suboptimal for clinical application as an adjunct to invasive angiography. Furthermore, these studies did not examine different methods of EBCT scan acquisition, tomographic slice thicknesses, extent of scan overlap, or other segmentation, thresholding, and interpolation algorithms. Our laboratory has initiated investigation of these aspects and limitations of EBCT coronary angiography. Specific areas of research include defining effects of cardiac orientation; defining the effects of tomographic slice thickness and intensity (gradient) versus positional (shaped based) interpolation; and defining applicability of imaging each of the major epicardial coronary arteries for quantitative definition of vessel size, cross-sectional area, taper, and discrete vessel narrowing.

  15. Computational Nanotechnology of Molecular Materials, Electronics, and Actuators with Carbon Nanotubes and Fullerenes

    Science.gov (United States)

    Srivastava, Deepak; Menon, Madhu; Cho, Kyeongjae; Biegel, Bryan (Technical Monitor)

    2001-01-01

    The role of computational nanotechnology in developing next generation of multifunctional materials, molecular scale electronic and computing devices, sensors, actuators, and machines is described through a brief review of enabling computational techniques and few recent examples derived from computer simulations of carbon nanotube based molecular nanotechnology.

  16. Existing and Emerging Technologies in Education: A Descriptive Overview. CREATE Monograph Series.

    Science.gov (United States)

    Bakke, Thomas W.

    Second in a series of six monographs on the use of new technologies in the instruction of learning disabled students, the paper offers a descriptive overview of new technologies. Topics addressed include the following: (1) techniques for sharing computer resources (including aspects of networking, sharing information through databases, and the use…

  17. Optimal Approaches to Microcomputer Implementation in the Schools. [CREATS Monograph Series.

    Science.gov (United States)

    Bakke, Thomas W.

    Fifth in a series of six monographs on the use of new technologies in the instruction of learning disabled students, the paper describes how schools can plan for the acquisition of computer hardware and software, and how they can provide district-level staff training in its use. Discussion focuses on the development of a technology implementation…

  18. Human computer interaction using hand gestures

    CERN Document Server

    Premaratne, Prashan

    2014-01-01

    Human computer interaction (HCI) plays a vital role in bridging the 'Digital Divide', bringing people closer to consumer electronics control in the 'lounge'. Keyboards and mouse or remotes do alienate old and new generations alike from control interfaces. Hand Gesture Recognition systems bring hope of connecting people with machines in a natural way. This will lead to consumers being able to use their hands naturally to communicate with any electronic equipment in their 'lounge.' This monograph will include the state of the art hand gesture recognition approaches and how they evolved from their inception. The author would also detail his research in this area for the past 8 years and how the future might turn out to be using HCI. This monograph will serve as a valuable guide for researchers (who would endeavour into) in the world of HCI.

  19. Preface to the seventh monograph

    Directory of Open Access Journals (Sweden)

    Ajai R. Singh

    2005-01-01

    Full Text Available Like all good neighbours, competing schools of psychiatry claw at each other. Like all good samaritans, some people try to play arbiters and douse the fires. The tradition of fights and retaliation is not new to psy­chiatry, neither is it unique to the branch. Competing schools of thought exist almost everywhere. And it is tempting to say that the more intellec­tually robust a field, the greater the controversies and fights in it.In fact if intellectuals were to come together and not voice differences, either they are not intellectuals, or they have no opinions. (Or they may be simply scared, or silenced for other reasons.Ofcourse we must note that while in other fields of thought there can be controversies, there is one essential difference. They may not be dealing with patients and their lives. And to that the corollary is that psychiatric controversies should not be carried out at the expense of patient welfare.Having said that, let us also note that when there are fights, arbiters become very active. As do advocates, of one or the other approach.In this monograph we have tried to act the arbiters. Maybe because it is appropriate. Maybe also because that's the only thing we can do (and may be do well: atleast that's what we would love to believe.Why not advocates ? Well, for one, there are so many already. For another, we run the risk of doing a poor job of it.Not that we have necessarily done a good job of being arbiters.

  20. 21 CFR 330.11 - NDA deviations from applicable monograph.

    Science.gov (United States)

    2010-04-01

    ... 21 Food and Drugs 5 2010-04-01 2010-04-01 false NDA deviations from applicable monograph. 330.11... EFFECTIVE AND NOT MISBRANDED Administrative Procedures § 330.11 NDA deviations from applicable monograph. A new drug application requesting approval of an OTC drug deviating in any respect from a monograph that...

  1. Application of advanced electronics to a future spacecraft computer design

    Science.gov (United States)

    Carney, P. C.

    1980-01-01

    Advancements in hardware and software technology are summarized with specific emphasis on spacecraft computer capabilities. Available state of the art technology is reviewed and candidate architectures are defined.

  2. Bibliometrics of NIHR HTA monographs and their related journal articles.

    Science.gov (United States)

    Royle, Pamela; Waugh, Norman

    2015-02-18

    A bibliometric analysis of the UK National Institute for Health Research (NIHR) Health Technology Assessment (HTA) monographs and their related journal articles by: (1) exploring the differences in citations to the HTA monographs in Google Scholar (GS), Scopus and Web of Science (WoS), and (2) comparing Scopus citations to the monographs with their related journal articles. A study of 111 HTA monographs published in 2010 and 2011, and their external journal articles. Citations to the monographs in GS, Scopus and WoS, and to their external journal articles in Scopus. The number of citations varied among the three databases, with GS having the highest and WoS the lowest; however, the citation-based rankings among the databases were highly correlated. Overall, 56% of monographs had a related publication, with the highest proportion for primary research (76%) and lowest for evidence syntheses (43%). There was a large variation in how the monographs were cited, compared to journal articles, resulting in more frequent problems, with unlinked citations in Scopus and WoS. When comparing differences in the number of citations between monograph publications with their related journal articles from the same project, we found that monographs received more citations than their journal articles for evidence syntheses and methodology projects; by contrast, journal articles related to primary research monographs were more highly cited than their monograph. The numbers of citations to the HTA monographs differed considerably between the databases, but were highly correlated. When a HTA monograph had a journal article from the same study, there were more citations to the journal article for primary research, but more to the monographs for evidence syntheses. Citations to the related journal articles were more reliably recorded than citations to the HTA monographs. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please

  3. The Development of Monograph with 3-Dimentional Illustrations Titled “Augmented Chemistry: Hydrocarbon” as Learning Enrichment Materials

    Science.gov (United States)

    Ernawati, D.; Ikhsan, J.

    2017-02-01

    The development of 3D technology provides more advantages in education sectors. In chemistry, the 3D technology makes chemistry objects look more tangible. This research developed a monograph titled “Augmented Chemistry: Hydrocarbon” as learning enrichment materials. The development model consisted of 5 steps, which were the adaptation of the ADDIE model. The 3D objects of chemistry were built using the computer applications of Chem Sketch, and Google Sketch Up with AR Plugin. The 3D objects were displayed by relevant markers on the texts of the monograph from which the visualizations of the 3D objects appeared when they were captured by digital camera of laptop or smartphone, and were possibly viewed with free-rotation. Not only were 3D chemistry objects included in the monograph, but also graphics, videos, audios, and animations, which facilitated more fun learning for readers of the monograph. After the reviews by the experts of subject matter, of media, of instruction, and by peers, the monograph was revised, and then rated by chemistry teachers. The analysis of the data showed that the monograph titled “Augmented Chemistry: Hydrocarbon” was in the criteria of very good for the enrichment materials of Chemistry learning.

  4. When Teachers Lead. UCEA Monograph Series.

    Science.gov (United States)

    Astuto, Terry A., Ed.

    This document contains six chapters that examine the role of teacher leadership in the school-restructuring process. Chapter 1, "When--Teachers Lead" (Bruce S. Cooper), provides a general introduction to the content and purpose of the monograph. Chapter 2, "When--Teachers Share School-Level Decision-Making" (Sharon Conley and Justo Robles),…

  5. Computer programs: Electronic circuit design criteria: A compilation

    Science.gov (United States)

    1973-01-01

    A Technology Utilization Program for the dissemination of information on technological developments which have potential utility outside the aerospace community is presented. The 21 items reported herein describe programs that are applicable to electronic circuit design procedures.

  6. Computer Aided Design Tools for Extreme Environment Electronics Project

    Data.gov (United States)

    National Aeronautics and Space Administration — This project aims to provide Computer Aided Design (CAD) tools for radiation-tolerant, wide-temperature-range digital, analog, mixed-signal, and radio-frequency...

  7. Taking Computer-Mediated Communication(CMC) As Electronic Genre

    Institute of Scientific and Technical Information of China (English)

    黄静雅

    2009-01-01

    The concept of genre has changed considerably over the last several decades. Computer-mediated communica-tion (CMC) refers to any form of communication enabled through the use of computers. It includes not only person-to-person and person-to-group communication, but also person-to-remote-computer contacts, as when individuals read or download documents on the World Wide Web. The following essay is looking at on-line discourse through the frame of genre suggests a focus on:he regularities of form and content of the communication;the nature of the discourse communi- ty;the underlying expectations and conventions.From the view of situated genre theory, CMC has many defining characteristics distinguishing it from any other off-line genre.

  8. Overview of European technology in computers, telecommunications, and electronics

    Science.gov (United States)

    Blackburn, J. F.

    1990-05-01

    The emergence of the personal computer, the growing use of distributed systems, and the increasing demand for supercomputers and mini-supercomputers are causing a profound impact on the European computer market. An equally profound development in telecommunications is the integration of voice, data, and images in the public network systems - the Integrated Service Digital Network (ISDN). The programs being mounted in Europe to meet the challenges of these technologies are described. The Europe-wide trends and actions with respect to computers, telecommunications, and microelectronics are discussed, and the major European collaborative programs in these fields are described. Specific attention is given to the European Strategic Programme for Research and Development in Information (ESPRIT); Research in Advanced Communications for Europe (RACE); European Research Coordination Agency (Eureka) programs; Joint European Submicron Silicon Initiative (JESSI); and the recently combined programs Basic Research Industrial Technologies in Europe/European Research in Advanced Materials (BRITE/EURAM).

  9. International Conference on Emerging Research in Electronics, Computer Science and Technology

    CERN Document Server

    Sheshadri, Holalu; Padma, M

    2014-01-01

    PES College of Engineering is organizing an International Conference on Emerging Research in Electronics, Computer Science and Technology (ICERECT-12) in Mandya and merging the event with Golden Jubilee of the Institute. The Proceedings of the Conference presents high quality, peer reviewed articles from the field of Electronics, Computer Science and Technology. The book is a compilation of research papers from the cutting-edge technologies and it is targeted towards the scientific community actively involved in research activities.

  10. On accurate computations of bound state properties in three- and four-electron atomic systems

    CERN Document Server

    Frolov, Alexei M

    2016-01-01

    Results of accurate computations of bound states in three- and four-electron atomic systems are discussed. Bound state properties of the four-electron lithium ion Li$^{-}$ in its ground $2^{2}S-$state are determined from the results of accurate, variational computations. We also consider a closely related problem of accurate numerical evaluation of the half-life of the beryllium-7 isotope. This problem is of paramount importance for modern radiochemistry.

  11. Information Technology in project-organized electronic and computer technology engineering education

    DEFF Research Database (Denmark)

    Nielsen, Kirsten Mølgaard; Nielsen, Jens Frederik Dalsgaard

    1999-01-01

    This paper describes the integration of IT in the education of electronic and computer technology engineers at Institute of Electronic Systems, Aalborg Uni-versity, Denmark. At the Institute Information Technology is an important tool in the aspects of the education as well as for communication...

  12. Effectiveness of an Electronic Performance Support System on Computer Ethics and Ethical Decision-Making Education

    Science.gov (United States)

    Kert, Serhat Bahadir; Uz, Cigdem; Gecu, Zeynep

    2014-01-01

    This study examined the effectiveness of an electronic performance support system (EPSS) on computer ethics education and the ethical decision-making processes. There were five different phases to this ten month study: (1) Writing computer ethics scenarios, (2) Designing a decision-making framework (3) Developing EPSS software (4) Using EPSS in a…

  13. Electronic Service Architecture Model Assessment of Conformity to Cloud Computing Key Features

    OpenAIRE

    Stipravietis, P; Žeiris, E; Ziema, M

    2013-01-01

    The research examines electronic service execution possibilities in cloud computing environment and the key features of cloud computing. It also offers a method which allows quantitatively assess the conformity of existing e-service architecture model to cloud computing key features.The method allows evaluating the amount of necessary transformations and their efficiency. The offered solution is verified using the business process administered by Motor Insurance Bureau...

  14. Computation of electron quantum transport in graphene nanoribbons using GPU

    CERN Document Server

    Ihnatsenka, S

    2011-01-01

    The performance potential for simulating quantum electron transport on graphical processing units (GPUs) is studied. Using graphene ribbons of realistic sizes as an example it is shown that GPUs provide significant speed-ups in comparison to central processing units as the transverse dimension of the ribbon grows. The recursive Green's function algorithm is employed and implementation details on GPUs are discussed. Calculated conductances were found to accumulate significant numerical error due to single-precision floating-point arithmetic at energies close to the charge neutrality point of the graphene.

  15. 76 FR 51034 - Availability of Draft NTP Monograph on Potential Developmental Effects of Cancer Chemotherapy...

    Science.gov (United States)

    2011-08-17

    ... HUMAN SERVICES Availability of Draft NTP Monograph on Potential Developmental Effects of Cancer... Monograph AGENCY: Division of the National Toxicology Program (DNTP), National Institute of Environmental Health Sciences (NIEHS), National Institutes of Health. ACTION: Availability of Draft Monograph; Request...

  16. Electron Scattering in Solid Matter A Theoretical and Computational Treatise

    CERN Document Server

    Zabloudil, Jan; Szunyogh, Laszlo

    2005-01-01

    Addressing graduate students and researchers, this book gives a very detailed theoretical and computational description of multiple scattering in solid matter. Particular emphasis is placed on solids with reduced dimensions, on full potential approaches and on relativistic treatments. For the first time approaches such as the Screened Korringa-Kohn-Rostoker method that have emerged during the last 5 – 10 years are reviewed, considering all formal steps such as single-site scattering, structure constants and screening transformations, and also the numerical point of view. Furthermore, a very general approach is presented for solving the Poisson equation, needed within density functional theory in order to achieve self-consistency. Going beyond ordered matter and translationally invariant systems, special chapters are devoted to the Coherent Potential Approximation and to the Embedded Cluster Method, used, for example, for describing nanostructured matter in real space. In a final chapter, physical properties...

  17. Computational Molecular Electronic Spectroscopy with TD-DFT.

    Science.gov (United States)

    Jacquemin, Denis; Adamo, Carlo

    2016-01-01

    In this chapter we present applications of TD-DFT aiming at reproducing and rationalizing the optical signatures of molecules, and, more precisely, the absorption and fluorescence spectra of conjugated compounds belonging to both organic and inorganic families. We particularly focus on the computations going beyond the vertical approximation, i.e., on the calculation of 0-0 energies and vibronic spectra with TD-DFT, and on large applications performed for "real-life" structures (organic and inorganic dyes, optimization of charge-transfer structures, rationalization of excited-state proton transfer, etc.). We present a series of recent applications of TD-DFT methodology for these different aspects. The main conclusions of TD-DFT benchmarks aiming at pinpointing the most suited exchange-correlation functionals are also discussed.

  18. Two-parametric model of electron beam in computational dosimetry for radiation processing

    Science.gov (United States)

    Lazurik, V. M.; Lazurik, V. T.; Popov, G.; Zimek, Z.

    2016-07-01

    Computer simulation of irradiation process of various materials with electron beam (EB) can be applied to correct and control the performances of radiation processing installations. Electron beam energy measurements methods are described in the international standards. The obtained results of measurements can be extended by implementation computational dosimetry. Authors have developed the computational method for determination of EB energy on the base of two-parametric fitting of semi-empirical model for the depth dose distribution initiated by mono-energetic electron beam. The analysis of number experiments show that described method can effectively consider random displacements arising from the use of aluminum wedge with a continuous strip of dosimetric film and minimize the magnitude uncertainty value of the electron energy evaluation, calculated from the experimental data. Two-parametric fitting method is proposed for determination of the electron beam model parameters. These model parameters are as follow: E0 - energy mono-energetic and mono-directional electron source, X0 - the thickness of the aluminum layer, located in front of irradiated object. That allows obtain baseline data related to the characteristic of the electron beam, which can be later on applied for computer modeling of the irradiation process. Model parameters which are defined in the international standards (like Ep- the most probably energy and Rp - practical range) can be linked with characteristics of two-parametric model (E0, X0), which allows to simulate the electron irradiation process. The obtained data from semi-empirical model were checked together with the set of experimental results. The proposed two-parametric model for electron beam energy evaluation and estimation of accuracy for computational dosimetry methods on the base of developed model are discussed.

  19. Computational method for general multicenter electronic structure calculations.

    Science.gov (United States)

    Batcho, P F

    2000-06-01

    Here a three-dimensional fully numerical (i.e., chemical basis-set free) method [P. F. Batcho, Phys. Rev. A 57, 6 (1998)], is formulated and applied to the calculation of the electronic structure of general multicenter Hamiltonian systems. The numerical method is presented and applied to the solution of Schrödinger-type operators, where a given number of nuclei point singularities is present in the potential field. The numerical method combines the rapid "exponential" convergence rates of modern spectral methods with the multiresolution flexibility of finite element methods, and can be viewed as an extension of the spectral element method. The approximation of cusps in the wave function and the formulation of multicenter nuclei singularities are efficiently dealt with by the combination of a coordinate transformation and a piecewise variational spectral approximation. The complete system can be efficiently inverted by established iterative methods for elliptical partial differential equations; an application of the method is presented for atomic, diatomic, and triatomic systems, and comparisons are made to the literature when possible. In particular, local density approximations are studied within the context of Kohn-Sham density functional theory, and are presented for selected subsets of atomic and diatomic molecules as well as the ozone molecule.

  20. Electronic Quality of Life Assessment Using Computer-Adaptive Testing

    Science.gov (United States)

    2016-01-01

    Background Quality of life (QoL) questionnaires are desirable for clinical practice but can be time-consuming to administer and interpret, making their widespread adoption difficult. Objective Our aim was to assess the performance of the World Health Organization Quality of Life (WHOQOL)-100 questionnaire as four item banks to facilitate adaptive testing using simulated computer adaptive tests (CATs) for physical, psychological, social, and environmental QoL. Methods We used data from the UK WHOQOL-100 questionnaire (N=320) to calibrate item banks using item response theory, which included psychometric assessments of differential item functioning, local dependency, unidimensionality, and reliability. We simulated CATs to assess the number of items administered before prespecified levels of reliability was met. Results The item banks (40 items) all displayed good model fit (P>.01) and were unidimensional (fewer than 5% of t tests significant), reliable (Person Separation Index>.70), and free from differential item functioning (no significant analysis of variance interaction) or local dependency (residual correlations banks were between 45% and 75% shorter than paper-based WHOQOL measures. Across the four domains, a high standard of reliability (alpha>.90) could be gained with a median of 9 items. Conclusions Using CAT, simulated assessments were as reliable as paper-based forms of the WHOQOL with a fraction of the number of items. These properties suggest that these item banks are suitable for computerized adaptive assessment. These item banks have the potential for international development using existing alternative language versions of the WHOQOL items. PMID:27694100

  1. Electronic Quality of Life Assessment Using Computer-Adaptive Testing.

    Science.gov (United States)

    Gibbons, Chris; Bower, Peter; Lovell, Karina; Valderas, Jose; Skevington, Suzanne

    2016-09-30

    Quality of life (QoL) questionnaires are desirable for clinical practice but can be time-consuming to administer and interpret, making their widespread adoption difficult. Our aim was to assess the performance of the World Health Organization Quality of Life (WHOQOL)-100 questionnaire as four item banks to facilitate adaptive testing using simulated computer adaptive tests (CATs) for physical, psychological, social, and environmental QoL. We used data from the UK WHOQOL-100 questionnaire (N=320) to calibrate item banks using item response theory, which included psychometric assessments of differential item functioning, local dependency, unidimensionality, and reliability. We simulated CATs to assess the number of items administered before prespecified levels of reliability was met. The item banks (40 items) all displayed good model fit (P>.01) and were unidimensional (fewer than 5% of t tests significant), reliable (Person Separation Index>.70), and free from differential item functioning (no significant analysis of variance interaction) or local dependency (residual correlations .90) could be gained with a median of 9 items. Using CAT, simulated assessments were as reliable as paper-based forms of the WHOQOL with a fraction of the number of items. These properties suggest that these item banks are suitable for computerized adaptive assessment. These item banks have the potential for international development using existing alternative language versions of the WHOQOL items.

  2. Alan Turing's electronic brain the struggle to build the ACE, the world's fastest computer

    CERN Document Server

    Copeland, B Jack

    2012-01-01

    The mathematical genius Alan Turing, now well known for his crucial wartime role in breaking the ENIGMA code, was the first to conceive of the fundamental principle of the modern computer-the idea of controlling a computing machine's operations by means of a program of coded instructions, stored in the machine's 'memory'. In 1945 Turing drew up his revolutionary design for an electronic computing machine-his Automatic Computing Engine ('ACE'). A pilot model of the ACE ran its firstprogram in 1950 and the production version, the 'DEUCE', went on to become a cornerstone of the fledgling British

  3. Electronic Commerce and Developing Countries: a Computable General Equilibrium Analysis

    Directory of Open Access Journals (Sweden)

    Juan Pizarro Ríos

    2002-06-01

    Full Text Available Es ampliamente reconocido que el comercio electrónico reduce costos de transacción,incrementa la eficiencia y produce importantes cambios en la administración ylos procesos productivos de los negocios. Asimismo, en el ámbito macroeconómico,un creciente número de economistas reconocen que el comercio electrónicoBusiness-to-Business puede tener un impacto positivo en la productividad y el crecimientode los paises desarrollados. Este articulo hace un análisis cuantitativo delimpacto del comercio electrónico sobre la economía global cuando las economías endesarrollo se atrasan tecnológicamente y cuando alcanzan a los países desarrollados.El análisis se centra en la reducción de costos y asume que el comercio electrónicopuede reducir costos de servicios, particularmente, en el comercio al por mayory por menor, transporte, así como en el sector financiero. Los experimentos se basanen un modelo computable de equilibrio general, ei GTAP, de trece sectores y seisregiones. Las reducciones de costos en el sector servicios son simuladas por un crecimientode la productividad. A excepción de los servicios de transporte acuático, losresultados en general revelan que cuando los países en desarrollo se atrasan tecnológicamente,la brecha entre el ingreso de los paises en desarrollo y los países desarrolladosse incrementará. Los países en desarrollo perderán bienestar y verán deterioradossus términos de intercambio y reducidos sus salarios. Los resultadostambién indican que una convergencia en la productividad del sector servicios ofrecela posibilidad a los países en desarrollo de incrementar su competitividad e incrementarla producción, los salarios y el bienestar.

  4. Quantum Computing Using Pulse-Based Electron-Nuclear Double Resonance (endor):. Molecular Spin-Qubits

    Science.gov (United States)

    Sato, Kazuo; Nakazawa, Shigeki; Rahimi, Robabeh D.; Nishida, Shinsuke; Ise, Tomoaki; Shimoi, Daisuke; Toyota, Kazuo; Morita, Yasushi; Kitagawa, Masahiro; Carl, Parick; Höfner, Peter; Takui, Takeji

    2009-06-01

    Electrons with the spin quantum number 1/2, as physical qubits, have naturally been anticipated for implementing quantum computing and information processing (QC/QIP). Recently, electron spin-qubit systems in organic molecular frames have emerged as a hybrid spin-qubit system along with a nuclear spin-1/2 qubit. Among promising candidates for QC/QIP from the materials science side, the reasons for why electron spin-qubits such as molecular spin systems, i.e., unpaired electron spins in molecular frames, have potentialities for serving for QC/QIP will be given in the lecture (Chapter), emphasizing what their advantages or disadvantages are entertained and what technical and intrinsic issues should be dealt with for the implementation of molecular-spin quantum computers in terms of currently available spin manipulation technology such as pulse-based electron-nuclear double resonance (pulsed or pulse ENDOR) devoted to QC/QIP. Firstly, a general introduction and introductory remarks to pulsed ENDOR spectroscopy as electron-nuclear spin manipulation technology is given. Super dense coding (SDC) experiments by the use of pulsed ENDOR are also introduced to understand differentiating QC ENDOR from QC NMR based on modern nuclear spin technology. Direct observation of the spinor inherent in an electron spin, detected for the first time, will be shown in connection with the entanglement of an electron-nuclear hybrid system. Novel microwave spin manipulation technology enabling us to deal with genuine electron-electron spin-qubit systems in the molecular frame will be introduced, illustrating, from the synthetic strategy of matter spin-qubits, a key-role of the molecular design of g-tensor/hyperfine-(A-)tensor molecular engineering for QC/QIP. Finally, important technological achievements of recently-emerging CD ELDOR (Coherent-Dual ELectron-electron DOuble Resonance) spin technology enabling us to manipulate electron spin-qubits are described.

  5. Report on carcinogens monograph on 1-bromopropane.

    Science.gov (United States)

    2013-09-01

    The National Toxicology Program conducted a cancer evaluation on 1 bromopropane for possible listing in the Report on Carcinogens (RoC). The cancer evaluation is captured in the RoC monograph, which was peer reviewed in a public forum. The monograph consists of two components: (Part 1) the cancer evaluation, which reviews the relevant scientific information, assesses its quality, applies the RoC listing criteria to the scientific information, and provides the NTP recommendation for listing status for 1 bromopropane in the RoC, and (Part 2) the substance profile proposed for the RoC, containing the NTP's listing status recommendation, a summary of the scientific evidence considered key to reaching that decision, and data on properties, use, production, exposure, and Federal regulations and guidelines to reduce exposure to 1-bromopropane. This monograph provides an assessment of the available scientific information on 1 bromopropane, including human exposure and properties, disposition and toxicokinetics, cancer studies in experimental animals, and studies of mechanisms and other related effects, including relevant toxicological effects, genetic toxicology, and mechanisms of carcinogenicity. From this assessment, the NTP recommended that 1 bromopropane be listed as reasonably anticipated to be a human carcinogen in the RoC based on sufficient evidence from studies in experimental animals, which found inhalation exposure to 1-bromopropane caused skin tumors in male rats, large intestine tumors in female and male rats, and lung tumors in female mice. Also noted was that 1 bromopropane, either directly or via reactive metabolites, caused molecular alterations that typically are associated with carcinogenesis, including genotoxicity, oxidative stress, and glutathione depletion. These alterations, observed in mainly in vitro and toxicity studies in rodents, are relevant to possible mechanisms of human carcinogenicity and support the relevance of the cancer studies in

  6. Report on carcinogens monograph on cumene.

    Science.gov (United States)

    2013-09-01

    The National Toxicology Program conducted a cancer evaluation on cumene for possible listing in the Report on Carcinogens (RoC). The cancer evaluation is captured in the RoC monograph, which was peer reviewed in a public forum. The monograph consists of two components: (Part 1) the cancer evaluation, which reviews the relevant scientific information, assesses its quality, applies the RoC listing criteria to the scientific information, and provides the NTP recommendation for listing status for cumene in the RoC, and (Part 2) the substance profile proposed for the RoC, containing the NTP's listing status recommendation, a summary of the scientific evidence considered key to reaching that decision, and data on properties, use, production, exposure, and Federal regulations and guidelines to reduce exposure to cumene. This monograph provides an assessment of the available scientific information on cumene, including human exposure and properties, disposition and toxicokinetics, cancer studies in experimental animals, and studies of mechanisms and other related effects, including relevant toxicological effects, genetic toxicology, and mechanisms of carcinogenicity. From this assessment, the NTP recommended that cumene be listed as reasonably anticipated to be a human carcinogen in the RoC based on sufficient evidence from studies in experimental animals, which found that cumene exposure caused lung tumors in male and female mice and liver tumors in female mice. Several proposed mechanisms of carcinogenesis support the relevance to humans of the lung and liver tumors observed in experimental animals. Specifically, there is evidence that humans and experimental animals metabolize cumene through similar metabolic pathways. In addition, mutations of the K-ras oncogene and p53 tumor-suppressor gene observed in cumene-induced lung tumors in mice, along with altered expression of many other genes, resemble molecular alterations found in human lung and other cancers.

  7. Creative Drama as a Resource, K-12. Language Arts Monograph.

    Science.gov (United States)

    Sharpham, John R.

    Defining creative drama as a teaching process that uses the inherent ability of each person to explore ideas, behavior patterns, and human relationships, this monograph is designed to help teachers create a working environment within which this process can be most productive. Various sections of the monograph provide information about how creative…

  8. [Leon Daraszkiewicz and his monograph on hebephrenia].

    Science.gov (United States)

    Marcinowski, Filip

    2012-01-01

    Leon Daraszkiewicz (1866-1931) was a Polish psychiatrist, a pupil and co-worker of E. Kraepelin and V. Tsiz on the University of Dorpat (now Tartu, Estonia), the author of highly regarded monograph on hebephrenia (1891). In his work on the basis of over 20 case histories, he described a natural history of hebephrenia and his own views on its aetiology and prognosis. Hebephrenia as described by Daraszkiewicz, served as a clinical model for the Kraepelinian concept of dementia praecox. In the article, the life and career of Daraszkiewicz is covered, with particular emphasis on the role of his doctoral dissertation on hebephrenia in the history of the concept of schizophrenia.

  9. Evaluating Electronic Customer Relationship Management Performance: Case Studies from Persian Automotive and Computer Industry

    OpenAIRE

    Safari, Narges; Safari, Fariba; Olesen, Karin; Shahmehr, Fatemeh

    2016-01-01

    This research paper investigates the influence of industry on electronic customer relationship management (e-CRM) performance. A case study approach with two cases was applied to evaluate the influence of e-CRM on customer behavioral and attitudinal loyalty along with customer pyramid. The cases covered two industries consisting of computer and automotive industries. For investigating customer behavioral loyalty and customer pyramid companies database were computed while for examining custome...

  10. Monograph for using paleoflood data in Water Resources Applications

    Science.gov (United States)

    Swain, R.E.; Jarrett, R.D.

    2004-01-01

    The Environmental and Water Resources Institute (EWRI) Technical Committee on Surface Water Hydrology is sponsoring a Task Committee on Paleoflood Hydrology to prepare a monograph entitled, "Use of Paleoflood and Historical Data in Water Resources Applications." This paper introduces the subject of paleoflood hydrology and discusses the topics, which are expected to be included in the monograph. The procedure for preparing and reviewing the monograph will also be discussed. The paleoflood hydrology monograph will include a discussion of types of hydrologic and paleoflood data, paleostage indicators, flood chronology, modeling methods, interpretation issues, water resources applications and case studies, and research needs. Paleoflood data collection and analysis techniques will be presented, and various applications in water-resources investigations will be provided. An overview of several flood frequency analysis approaches, which consider historical and paleoflood data along with systematic streamflow records, will be presented. The monograph is scheduled for completion and publication in 2001. Copyright ASCE 2004.

  11. Quantum computers based on electron spins controlled by ultrafast off-resonant single optical pulses.

    Science.gov (United States)

    Clark, Susan M; Fu, Kai-Mei C; Ladd, Thaddeus D; Yamamoto, Yoshihisa

    2007-07-27

    We describe a fast quantum computer based on optically controlled electron spins in charged quantum dots that are coupled to microcavities. This scheme uses broadband optical pulses to rotate electron spins and provide the clock signal to the system. Nonlocal two-qubit gates are performed by phase shifts induced by electron spins on laser pulses propagating along a shared waveguide. Numerical simulations of this scheme demonstrate high-fidelity single-qubit and two-qubit gates with operation times comparable to the inverse Zeeman frequency.

  12. Simulation of electronic structure Hamiltonians in a superconducting quantum computer architecture

    Energy Technology Data Exchange (ETDEWEB)

    Kaicher, Michael; Wilhelm, Frank K. [Theoretical Physics, Saarland University, 66123 Saarbruecken (Germany); Love, Peter J. [Department of Physics, Haverford College, Haverford, Pennsylvania 19041 (United States)

    2015-07-01

    Quantum chemistry has become one of the most promising applications within the field of quantum computation. Simulating the electronic structure Hamiltonian (ESH) in the Bravyi-Kitaev (BK)-Basis to compute the ground state energies of atoms/molecules reduces the number of qubit operations needed to simulate a single fermionic operation to O(log(n)) as compared to O(n) in the Jordan-Wigner-Transformation. In this work we will present the details of the BK-Transformation, show an example of implementation in a superconducting quantum computer architecture and compare it to the most recent quantum chemistry algorithms suggesting a constant overhead.

  13. Methods, algorithms and computer codes for calculation of electron-impact excitation parameters

    CERN Document Server

    Bogdanovich, P; Stonys, D

    2015-01-01

    We describe the computer codes, developed at Vilnius University, for the calculation of electron-impact excitation cross sections, collision strengths, and excitation rates in the plane-wave Born approximation. These codes utilize the multireference atomic wavefunctions which are also adopted to calculate radiative transition parameters of complex many-electron ions. This leads to consistent data sets suitable in plasma modelling codes. Two versions of electron scattering codes are considered in the present work, both of them employing configuration interaction method for inclusion of correlation effects and Breit-Pauli approximation to account for relativistic effects. These versions differ only by one-electron radial orbitals, where the first one employs the non-relativistic numerical radial orbitals, while another version uses the quasirelativistic radial orbitals. The accuracy of produced results is assessed by comparing radiative transition and electron-impact excitation data for neutral hydrogen, helium...

  14. A computationally assisted spectroscopic technique to measure secondary electron emission coefficients in radio frequency plasmas

    CERN Document Server

    Daksha, M; Schuengel, E; Korolov, I; Derzsi, A; Koepke, M; Donko, Z; Schulze, J

    2016-01-01

    A Computationally Assisted Spectroscopic Technique to measure secondary electron emission coefficients ($\\gamma$-CAST) in capacitively-coupled radio-frequency plasmas is proposed. This non-intrusive, sensitive diagnostic is based on a combination of Phase Resolved Optical Emission Spectroscopy and particle-based kinetic simulations. In such plasmas (under most conditions in electropositive gases) the spatio-temporally resolved electron-impact excitation/ionization rate features two distinct maxima adjacent to each electrode at different times within each RF period. While one maximum is the consequence of the energy gain of electrons due to sheath expansion, the second maximum is produced by secondary electrons accelerated towards the plasma bulk by the sheath electric field at the time of maximum voltage drop across the adjacent sheath. Due to these different excitation/ionization mechanisms, the ratio of the intensities of these maxima is very sensitive to the secondary electron emission coefficient $\\gamma$...

  15. Psychiatrists’ Comfort Using Computers and Other Electronic Devices in Clinical Practice

    Science.gov (United States)

    Fochtmann, Laura J.; Clarke, Diana E.; Barber, Keila; Hong, Seung-Hee; Yager, Joel; Mościcki, Eve K.; Plovnick, Robert M.

    2015-01-01

    This report highlights findings from the Study of Psychiatrists’ Use of Informational Resources in Clinical Practice, a cross-sectional Web- and paper-based survey that examined psychiatrists’ comfort using computers and other electronic devices in clinical practice. One-thousand psychiatrists were randomly selected from the American Medical Association Physician Masterfile and asked to complete the survey between May and August, 2012. A total of 152 eligible psychiatrists completed the questionnaire (response rate 22.2 %). The majority of psychiatrists reported comfort using computers for educational and personal purposes. However, 26 % of psychiatrists reported not using or not being comfortable using computers for clinical functions. Psychiatrists under age 50 were more likely to report comfort using computers for all purposes than their older counterparts. Clinical tasks for which computers were reportedly used comfortably, specifically by psychiatrists younger than 50, included documenting clinical encounters, prescribing, ordering laboratory tests, accessing read-only patient information (e.g., test results), conducting internet searches for general clinical information, accessing online patient educational materials, and communicating with patients or other clinicians. Psychiatrists generally reported comfort using computers for personal and educational purposes. However, use of computers in clinical care was less common, particularly among psychiatrists 50 and older. Information and educational resources need to be available in a variety of accessible, user-friendly, computer and non-computer-based formats, to support use across all ages. Moreover, ongoing training and technical assistance with use of electronic and mobile device technologies in clinical practice is needed. Research on barriers to clinical use of computers is warranted. PMID:26667248

  16. An approach to first principles electronic structure calculation by symbolic-numeric computation

    Directory of Open Access Journals (Sweden)

    Akihito Kikuchi

    2013-04-01

    Full Text Available There is a wide variety of electronic structure calculation cooperating with symbolic computation. The main purpose of the latter is to play an auxiliary role (but not without importance to the former. In the field of quantum physics [1-9], researchers sometimes have to handle complicated mathematical expressions, whose derivation seems almost beyond human power. Thus one resorts to the intensive use of computers, namely, symbolic computation [10-16]. Examples of this can be seen in various topics: atomic energy levels, molecular dynamics, molecular energy and spectra, collision and scattering, lattice spin models and so on [16]. How to obtain molecular integrals analytically or how to manipulate complex formulas in many body interactions, is one such problem. In the former, when one uses special atomic basis for a specific purpose, to express the integrals by the combination of already known analytic functions, may sometimes be very difficult. In the latter, one must rearrange a number of creation and annihilation operators in a suitable order and calculate the analytical expectation value. It is usual that a quantitative and massive computation follows a symbolic one; for the convenience of the numerical computation, it is necessary to reduce a complicated analytic expression into a tractable and computable form. This is the main motive for the introduction of the symbolic computation as a forerunner of the numerical one and their collaboration has won considerable successes. The present work should be classified as one such trial. Meanwhile, the use of symbolic computation in the present work is not limited to indirect and auxiliary part to the numerical computation. The present work can be applicable to a direct and quantitative estimation of the electronic structure, skipping conventional computational methods.

  17. Psychiatrists' Comfort Using Computers and Other Electronic Devices in Clinical Practice.

    Science.gov (United States)

    Duffy, Farifteh F; Fochtmann, Laura J; Clarke, Diana E; Barber, Keila; Hong, Seung-Hee; Yager, Joel; Mościcki, Eve K; Plovnick, Robert M

    2016-09-01

    This report highlights findings from the Study of Psychiatrists' Use of Informational Resources in Clinical Practice, a cross-sectional Web- and paper-based survey that examined psychiatrists' comfort using computers and other electronic devices in clinical practice. One-thousand psychiatrists were randomly selected from the American Medical Association Physician Masterfile and asked to complete the survey between May and August, 2012. A total of 152 eligible psychiatrists completed the questionnaire (response rate 22.2 %). The majority of psychiatrists reported comfort using computers for educational and personal purposes. However, 26 % of psychiatrists reported not using or not being comfortable using computers for clinical functions. Psychiatrists under age 50 were more likely to report comfort using computers for all purposes than their older counterparts. Clinical tasks for which computers were reportedly used comfortably, specifically by psychiatrists younger than 50, included documenting clinical encounters, prescribing, ordering laboratory tests, accessing read-only patient information (e.g., test results), conducting internet searches for general clinical information, accessing online patient educational materials, and communicating with patients or other clinicians. Psychiatrists generally reported comfort using computers for personal and educational purposes. However, use of computers in clinical care was less common, particularly among psychiatrists 50 and older. Information and educational resources need to be available in a variety of accessible, user-friendly, computer and non-computer-based formats, to support use across all ages. Moreover, ongoing training and technical assistance with use of electronic and mobile device technologies in clinical practice is needed. Research on barriers to clinical use of computers is warranted.

  18. Easy-to-Implement Project Integrates Basic Electronics and Computer Programming

    Science.gov (United States)

    Johnson, Richard; Shackelford, Ray

    2008-01-01

    The activities described in this article give students excellent experience with both computer programming and basic electronics. During the activities, students will work in small groups, using a BASIC Stamp development board to fabricate digital circuits and PBASIC to write program code that will control the circuits they have built. The…

  19. Development and Evaluation of Computer Assisted Instruction for Navy Electronics Training. Two, Inductance.

    Science.gov (United States)

    Hurlock, Richard E.

    A computer-assisted instruction (CAI) curriculum module covering the area of electrical inductance was developed and evaluated. This module was a part of a program in which a series of CAI modules are being developed and tested for a Navy training course in basic electronics. After the module was written, it was given three tryout tests.…

  20. Assessment of coronary artery bypass graft patency by multidetector computed tomography and electron-beam tomography

    NARCIS (Netherlands)

    Piers, LH; Dorgelo, J; Tio, RA; Jessurun, GAJ; Oudkerk, M; Zijlstra, F

    2005-01-01

    This case report describes the use of retrospectively ECG-gated 16-slice multidetector computed tomography (MDCT) and electron-beam tomography (EBT) for assessing bypass graft patency in two patients with recurrent angina after coronary artery bypass graft surgery. The results of each tomographic mo

  1. COMPUTATIONAL ELECTROCHEMISTRY: AQUEOUS ONE-ELECTRON OXIDATION POTENTIALS FOR SUBSTITUTED ANILINES

    Science.gov (United States)

    Semiempirical molecular orbital theory and density functional theory are used to compute one-electron oxidation potentials for aniline and a set of 21 mono- and di-substituted anilines in aqueous solution. Linear relationships between theoretical predictions and experiment are co...

  2. Comparison of coronary imaging between magnetic resonance imaging and electron beam computed tomography

    NARCIS (Netherlands)

    van Geuns, RJM; Oudkerk, M; Rensing, BJWM; Bongaerts, AHH; de Bruin, Hein G.; Wielopolski, PA; van Ooijen, P; de Feyter, PJ; Serruys, PW

    2002-01-01

    In 27 patients, we compared the diagnostic value of magnetic resonance imaging (MRI) and electron beam computed tomography (EBCT) for noninvasive detection of coronary artery stenosis using conventional coronary angiography as the "gold standard." The overall sensitivity and specificity for EBCT to

  3. Solving Human Performance Problems with Computers. A Case Study: Building an Electronic Performance Support System.

    Science.gov (United States)

    Raybould, Barry

    1990-01-01

    Describes the design of an electronic performance support system (PSS) that was developed to help sales and support personnel access relevant information needed for good job performance. Highlights include expert systems, databases, interactive video discs, formatting information online, information retrieval techniques, HyperCard, computer-based…

  4. Computer automation on an electron-beam welder with automatic, stored seam tracking

    Energy Technology Data Exchange (ETDEWEB)

    Burkhardt, J.H. Jr.; Bowers, G.L.; Davenport, C.M.; Turner, P.C.; Greene, L.M.

    1978-05-10

    A Hamilton Standard 7.5-kW electron-beam welder has been extensively rebuilt, upgraded, and computer automated to provide accurate, repeatable, multipass, wirefed welds with stored seam tracking. Tests have shown that the seam-tracking system can keep the beam on a true line within approximately +-0.05 millimeter, even in the presence of a strongly deflecting magnet.

  5. Easy-to-Implement Project Integrates Basic Electronics and Computer Programming

    Science.gov (United States)

    Johnson, Richard; Shackelford, Ray

    2008-01-01

    The activities described in this article give students excellent experience with both computer programming and basic electronics. During the activities, students will work in small groups, using a BASIC Stamp development board to fabricate digital circuits and PBASIC to write program code that will control the circuits they have built. The…

  6. CIRCUS--A digital computer program for transient analysis of electronic circuits

    Science.gov (United States)

    Moore, W. T.; Steinbert, L. L.

    1968-01-01

    Computer program simulates the time domain response of an electronic circuit to an arbitrary forcing function. CIRCUS uses a charge-control parameter model to represent each semiconductor device. Given the primary photocurrent, the transient behavior of a circuit in a radiation environment is determined.

  7. FINITE ELEMENT APPROXIMATIONS FOR SCHR(O)DINGER EQUATIONS WITH APPLICATIONS TO ELECTRONIC STRUCTURE COMPUTATIONS

    Institute of Scientific and Technical Information of China (English)

    Xin-Gao Gong; Lihua Shen; Dier Zhang; Aihui Zhou

    2008-01-01

    In this paper, both the standard finite element discretization and a two-scale finite element discretization for SchrSdinger equations are studied. The numerical analysis is based on the regularity that is also obtained in this paper for the Schrodinger equations. Very satisfying applications to electronic structure computations are provided, too.

  8. 77 FR 48995 - Draft National Toxicology Program (NTP) Monograph on Developmental Effects and Pregnancy Outcomes...

    Science.gov (United States)

    2012-08-15

    ... HUMAN SERVICES National Institutes of Health Draft National Toxicology Program (NTP) Monograph on... of the draft monograph. Topic: Peer review of the draft NTP Monograph on Developmental Effects and... scheduled for oral public comment. The NTP also invites written comments on the draft monograph, submission...

  9. Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

    Science.gov (United States)

    Guido, Ciro A.; Cortona, Pietro; Adamo, Carlo

    2014-03-01

    We extend our previous definition of the metric Δr for electronic excitations in the framework of the time-dependent density functional theory [C. A. Guido, P. Cortona, B. Mennucci, and C. Adamo, J. Chem. Theory Comput. 9, 3118 (2013)], by including a measure of the difference of electronic position variances in passing from occupied to virtual orbitals. This new definition, called Γ, permits applications in those situations where the Δr-index is not helpful: transitions in centrosymmetric systems and Rydberg excitations. The Γ-metric is then extended by using the Natural Transition Orbitals, thus providing an intuitive picture of how locally the electron density changes during the electronic transitions. Furthermore, the Γ values give insight about the functional performances in reproducing different type of transitions, and allow one to define a "confidence radius" for GGA and hybrid functionals.

  10. Reconciliation of the cloud computing model with US federal electronic health record regulations.

    Science.gov (United States)

    Schweitzer, Eugene J

    2012-01-01

    Cloud computing refers to subscription-based, fee-for-service utilization of computer hardware and software over the Internet. The model is gaining acceptance for business information technology (IT) applications because it allows capacity and functionality to increase on the fly without major investment in infrastructure, personnel or licensing fees. Large IT investments can be converted to a series of smaller operating expenses. Cloud architectures could potentially be superior to traditional electronic health record (EHR) designs in terms of economy, efficiency and utility. A central issue for EHR developers in the US is that these systems are constrained by federal regulatory legislation and oversight. These laws focus on security and privacy, which are well-recognized challenges for cloud computing systems in general. EHRs built with the cloud computing model can achieve acceptable privacy and security through business associate contracts with cloud providers that specify compliance requirements, performance metrics and liability sharing.

  11. Computation of the electronic flux density in the Born-Oppenheimer approximation.

    Science.gov (United States)

    Diestler, D J; Kenfack, A; Manz, J; Paulus, B; Pérez-Torres, J F; Pohl, V

    2013-09-12

    A molecule in the electronic ground state described in the Born–Oppenheimer approximation (BOA) by the wave function ΨBO = Φ0χ0 (where Φ0 is the time-independent electronic energy eigenfunction and χ0 is a time-dependent nuclear wave packet) exhibits a nonzero nuclear flux density, whereas it always displays zero electronic flux density (EFD), because the electrons are in a stationary state. A hierarchical approach to the computation of the EFD within the context of the BOA, which utilizes only standard techniques of quantum chemistry (to obtain Φ0) and quantum dynamics (to describe the evolution of χ0 on the ground-state potential energy surface), provides a resolution of this puzzling, nonintuitive result. The procedure is applied to H2(+) oriented parallel with the z-axis and vibrating in the ground state (2)Σg(+). First, Φ0 and χ0 are combined by the coupled-channels technique to give the normally dominant z-component of the EFD. Imposition of the constraints of electronic continuity, cylindrical symmetry of Φ0 and two boundary conditions on the EFD through a scaling procedure yields an improved z-component, which is then used to compute the complementary orthogonal ρ-component. The resulting EFD agrees with its highly accurate counterpart furnished by a non-BOA treatment of the system.

  12. A revised version of the program VEC (visual computing in electron crystallography)

    Institute of Scientific and Technical Information of China (English)

    Li Xue-Ming; Li Fang-Hua; Fan Hai-Fu

    2009-01-01

    The program package VEC (Visual computing in Electron Crystallography) has been revised such that (i) a program converting one-line symbols to two-line symbols of (3+1)-dimensional superspace groups has been incorporated into VEC so that the latter can interpret both kinds of symbols; (ii) a bug in calculating structure factors of one-dimensionally incommensurate modulated crystals has been fixed. The correction has been verified by successfully matching the experimental electron microscopy image of an incommensurate crystal with a series of simulated images.The precompiled revised version of VEC and relevant materials are available on the Web at http://cryst.iphy.ac.cn.

  13. Electron transport parameters in CO$_2$: scanning drift tube measurements and kinetic computations

    CERN Document Server

    Vass, M; Loffhagen, D; Pinhao, N; Donko, Z

    2016-01-01

    This work presents transport coefficients of electrons (bulk drift velocity, longitudinal diffusion coefficient, and effective ionization frequency) in CO2 measured under time-of-flight conditions over a wide range of the reduced electric field, 15Td <= E/N <= 2660Td in a scanning drift tube apparatus. The data obtained in the experiments are also applied to determine the effective steady-state Townsend ionization coefficient. These parameters are compared to the results of previous experimental studies, as well as to results of various kinetic computations: solutions of the electron Boltzmann equation under different approximations (multiterm and density gradient expansions) and Monte Carlo simulations. The experimental data extend the range of E/N compared with previous measurements and are consistent with most of the transport parameters obtained in these earlier studies. The computational results point out the range of applicability of the respective approaches to determine the different measured tr...

  14. Computational study of topological effects on intramolecular electron transfer in mixed-valence compounds

    Institute of Scientific and Technical Information of China (English)

    Yinxi YU; Haobin WANG

    2011-01-01

    The constrained density functional theory (CDFT) was used to investigate the topological effects on intramolecular electron transfer processes that have been reported in previous experimental work [Inorg.Chem.,1997,36 (22),pp 5037-50491.The computation mainly focused on three isomers of diferrocenylbenzenes (ortho,para,and meta) and 5-substituted derivatives of m-diferrocencylbenzenes with R =NH2,Cl,CH3,CN,NO2,N(CH3)3+3,and N+2.The influence of a third group R' (R' =NH2 and N+2) was introduced to the ortho and para isomers.The calculations were compared with the experimental results.The relation between the substituted functional groups and the effectiveness of intramolecular electron transfer was discussed on the basis of CDFT computational results.

  15. Editor of COMPEL, the International Journal for Computation and Mathematics in Electrical and Electronic Engineering

    OpenAIRE

    Sykulski, J. K.

    2006-01-01

    COMPEL exists for the discussion and dissemination of computational and analytical methods in electrical and electronic engineering. The main emphasis of papers should be on methods and new techniques, or the application of existing techniques in a novel way. Whilst papers with immediate application to particular engineering problems are welcome, so too are papers that form a basis for further development in the area of study. A double-blind review process ensures the content's validity and r...

  16. Computations of longitudinal electron dynamics in the recirculating cw RF accelerator-recuperator for the high average power FEL

    Science.gov (United States)

    Sokolov, A. S.; Vinokurov, N. A.

    1994-03-01

    The use of optimal longitudinal phase-energy motion conditions for bunched electrons in a recirculating RF accelerator gives the possibility to increase the final electron peak current and, correspondingly, the FEL gain. The computer code RECFEL, developed for simulations of the longitudinal compression of electron bunches with high average current, essentially loading the cw RF cavities of the recirculator-recuperator, is briefly described and illustrated by some computational results.

  17. Maximal thickness of the normal human pericardium assessed by electron-beam computed tomography

    Energy Technology Data Exchange (ETDEWEB)

    Delille, J.P.; Hernigou, A.; Sene, V.; Chatellier, G.; Boudeville, J.C.; Challande, P.; Plainfosse, M.C. [Service de Radiologie Centrale, Hopital Broussais, Paris (France)

    1999-08-01

    The purpose of this study was to determine the maximal value of normal pericardial thickness with an electron-beam computed tomography unit allowing fast scan times of 100 ms to reduce cardiac motion artifacts. Electron-beam computed tomography was performed in 260 patients with hypercholesterolemia and/or hypertension, as these pathologies have no effect on pericardial thickness. The pixel size was 0.5 mm. Measurements could be performed in front of the right ventricle, the right atrioventricular groove, the right atrium, the left ventricle, and the interventricular groove. Maximal thickness of normal pericardium was defined at the 95th percentile. Inter-observer and intra-observer reproducibility studies were assessed from additional CT scans by the Bland and Altman method [24]. The maximal thickness of the normal pericardium was 2 mm for 95 % of cases. For the reproducibility studies, there was no significant relationship between the inter-observer and intra-observer measurements, but all pericardial thickness measurements were {<=} 1.6 mm. Using electron-beam computed tomography, which assists in decreasing substantially cardiac motion artifacts, the threshold of detection of thickened pericardium is statistically established as being 2 mm for 95 % of the patients with hypercholesterolemia and/or hypertension. However, the spatial resolution available prevents a reproducible measure of the real thickness of thin pericardium. (orig.) With 6 figs., 1 tab., 31 refs.

  18. NATO Advanced Study Institute on Methods in Computational Molecular Physics

    CERN Document Server

    Diercksen, Geerd

    1992-01-01

    This volume records the lectures given at a NATO Advanced Study Institute on Methods in Computational Molecular Physics held in Bad Windsheim, Germany, from 22nd July until 2nd. August, 1991. This NATO Advanced Study Institute sought to bridge the quite considerable gap which exist between the presentation of molecular electronic structure theory found in contemporary monographs such as, for example, McWeeny's Methods 0/ Molecular Quantum Mechanics (Academic Press, London, 1989) or Wilson's Electron correlation in moleeules (Clarendon Press, Oxford, 1984) and the realization of the sophisticated computational algorithms required for their practical application. It sought to underline the relation between the electronic structure problem and the study of nuc1ear motion. Software for performing molecular electronic structure calculations is now being applied in an increasingly wide range of fields in both the academic and the commercial sectors. Numerous applications are reported in areas as diverse as catalysi...

  19. A computationally assisted spectroscopic technique to measure secondary electron emission coefficients in radio frequency plasmas

    Science.gov (United States)

    Daksha, M.; Berger, B.; Schuengel, E.; Korolov, I.; Derzsi, A.; Koepke, M.; Donkó, Z.; Schulze, J.

    2016-06-01

    A computationally assisted spectroscopic technique to measure secondary electron emission coefficients (γ-CAST) in capacitively-coupled radio-frequency plasmas is proposed. This non-intrusive, sensitive diagnostic is based on a combination of phase resolved optical emission spectroscopy and particle-based kinetic simulations. In such plasmas (under most conditions in electropositive gases) the spatio-temporally resolved electron-impact excitation/ionization rate features two distinct maxima adjacent to each electrode at different times within each RF period. While one maximum is the consequence of the energy gain of electrons due to sheath expansion, the second maximum is produced by secondary electrons accelerated towards the plasma bulk by the sheath electric field at the time of maximum voltage drop across the adjacent sheath. Due to these different excitation/ionization mechanisms, the ratio of the intensities of these maxima is very sensitive to the secondary electron emission coefficient γ. This sensitvity, in turn, allows γ to be determined by comparing experimental excitation profiles and simulation data obtained with various γ-coefficients. The diagnostic, tested here in a geometrically symmetric argon discharge, yields an effective secondary electron emission coefficient of γ =0.066+/- 0.01 for stainless steel electrodes.

  20. Paper- and computer-based workarounds to electronic health record use at three benchmark institutions

    Science.gov (United States)

    Flanagan, Mindy E; Saleem, Jason J; Millitello, Laura G; Russ, Alissa L; Doebbeling, Bradley N

    2013-01-01

    Background Healthcare professionals develop workarounds rather than using electronic health record (EHR) systems. Understanding the reasons for workarounds is important to facilitate user-centered design and alignment between work context and available health information technology tools. Objective To examine both paper- and computer-based workarounds to the use of EHR systems in three benchmark institutions. Methods Qualitative data were collected in 11 primary care outpatient clinics across three healthcare institutions. Data collection methods included direct observation and opportunistic questions. In total, 120 clinic staff and providers and 118 patients were observed. All data were analyzed using previously developed workaround categories and examined for potential new categories. Additionally, workarounds were coded as either paper- or computer-based. Results Findings corresponded to 10 of 11 workaround categories identified in previous research. All 10 of these categories applied to paper-based workarounds; five categories also applied to computer-based workarounds. One new category, no correct path (eg, a desired option did not exist in the computer interface, precipitating a workaround), was identified for computer-based workarounds. The most consistent reasons for workarounds across the three institutions were efficiency, memory, and awareness. Conclusions Consistent workarounds across institutions suggest common challenges in outpatient clinical settings and failures to accommodate these challenges in EHR design. An examination of workarounds provides insight into how providers adapt to limiting EHR systems. Part of the design process for computer interfaces should include user-centered methods particular to providers and healthcare settings to ensure uptake and usability. PMID:23492593

  1. Analytical and numerical methods for computing electron partial intensities in the case of multilayer systems

    Energy Technology Data Exchange (ETDEWEB)

    Afanas’ev, Victor P., E-mail: afanasyevvip@gmail.com [Department of General Physics and Nuclear Fusion, National Research University “Moscow Power Engineering Institute”, Krasnokazarmennaya, 14, Moscow 111250 (Russian Federation); Efremenko, Dmitry S. [Deutsches Zentrum für Luft- und Raumfahrt (DLR), Institut für Methodik der Fernerkundung (IMF), 82234 Oberpfaffenhofen (Germany); Kaplya, Pavel S., E-mail: pavel@kaplya.com [Department of General Physics and Nuclear Fusion, National Research University “Moscow Power Engineering Institute”, Krasnokazarmennaya, 14, Moscow 111250 (Russian Federation)

    2016-07-15

    Highlights: • The OKG-model is extended to finite thickness layers. • An efficient matrix technique for computing partial intensities is proposed. • Good agreement is obtained for computed partial intensities and experimental data. - Abstract: We present two novel methods for computing energy spectra and angular distributions of electrons emitted from multi-layer solids. They are based on the Ambartsumian–Chandrasekhar (AC) equations obtained by using the invariant imbedding method. The first method is analytical and relies on a linearization of AC equations and the use of the small-angle approximation. The corresponding solution is in good agreement with that computed by using the Oswald–Kasper–Gaukler (OKG) model, which is extended to the case of layers of finite thickness. The second method is based on the discrete ordinate formalism and relies on a transformation of the AC equations to the algebraic Ricatti and Lyapunov equations, which are solved by using the backward differential formula. Unlike the previous approach, this method can handle both linear and nonlinear equations. We analyze the applicability of the proposed methods to practical problems of computing REELS spectra. To demonstrate the efficiency of the proposed methods, several computational examples are considered. Obtained numerical and analytical solutions show good agreement with the experimental data and Monte-Carlo simulations. In addition, the impact of nonlinear terms in the Ambartsumian–Chandrasekhar equations is analyzed.

  2. Soft Electronics Enabled Ergonomic Human-Computer Interaction for Swallowing Training

    Science.gov (United States)

    Lee, Yongkuk; Nicholls, Benjamin; Sup Lee, Dong; Chen, Yanfei; Chun, Youngjae; Siang Ang, Chee; Yeo, Woon-Hong

    2017-04-01

    We introduce a skin-friendly electronic system that enables human-computer interaction (HCI) for swallowing training in dysphagia rehabilitation. For an ergonomic HCI, we utilize a soft, highly compliant (“skin-like”) electrode, which addresses critical issues of an existing rigid and planar electrode combined with a problematic conductive electrolyte and adhesive pad. The skin-like electrode offers a highly conformal, user-comfortable interaction with the skin for long-term wearable, high-fidelity recording of swallowing electromyograms on the chin. Mechanics modeling and experimental quantification captures the ultra-elastic mechanical characteristics of an open mesh microstructured sensor, conjugated with an elastomeric membrane. Systematic in vivo studies investigate the functionality of the soft electronics for HCI-enabled swallowing training, which includes the application of a biofeedback system to detect swallowing behavior. The collection of results demonstrates clinical feasibility of the ergonomic electronics in HCI-driven rehabilitation for patients with swallowing disorders.

  3. BioEM: GPU-accelerated computing of Bayesian inference of electron microscopy images

    CERN Document Server

    Cossio, Pilar; Baruffa, Fabio; Rampp, Markus; Lindenstruth, Volker; Hummer, Gerhard

    2016-01-01

    In cryo-electron microscopy (EM), molecular structures are determined from large numbers of projection images of individual particles. To harness the full power of this single-molecule information, we use the Bayesian inference of EM (BioEM) formalism. By ranking structural models using posterior probabilities calculated for individual images, BioEM in principle addresses the challenge of working with highly dynamic or heterogeneous systems not easily handled in traditional EM reconstruction. However, the calculation of these posteriors for large numbers of particles and models is computationally demanding. Here we present highly parallelized, GPU-accelerated computer software that performs this task efficiently. Our flexible formulation employs CUDA, OpenMP, and MPI parallelization combined with both CPU and GPU computing. The resulting BioEM software scales nearly ideally both on pure CPU and on CPU+GPU architectures, thus enabling Bayesian analysis of tens of thousands of images in a reasonable time. The g...

  4. MSM 2010 Theme Monograph Psychopharmacology Today

    Directory of Open Access Journals (Sweden)

    Ajai R. Singh

    2010-01-01

    Full Text Available This theme monograph is called Psychopharmacology Today. It has some notable contributions on issues in psychopharmacology.MSM 2010 is dedicated to the fond memory of Dr V.N. Bagadia, who headed our Hon International Editorial Advisory Board. See Dedication, " Dr Bagadia, Sir, is no more"(p3.Thomas L. Schwartz, M.D. Associate Professor of Psychiatry, SUNY Upstate Medical University, Syracuse, NY, USA writes an editorial on, "Psychopharmacology today: where are we and where do we go from here?"(p6.Ajai R. Singh, MD. Editor, Mens Sana Monographs, writes the second editorial on, "Modern medicine: towards prevention, cure, well-being and longevity"(p17.Sannidhya Varma, Himanshu Sareen and J.K. Trivedi from CSM Medical University, Lucknow, India, write on, "The Geriatric Population and Psychiatric Medication"(p30.Amresh Shrivastava from The University of Western Ontario, Department of Psychiatry and Megan E. Johnston from University of Toronto, Department of Psychology, write on, "Weight Gain in Psychiatric Treatment: Risks, Implications, and Strategies for Prevention and Management"(p53.Avinash De Sousa, M.D. Consultant Psychiatrist& Psychotherapist, Mumbai, writes on, "The Pharmacotherapy of Alcohol Dependence: A State of the Art Review"(p69. Late B. M. Tripathi, M.D. Professor, Department of Psychiatry and National Drug Dependence and Treatment Center, All India Institute of Medical Sciences, and Pradipta Majumder, MBBS, Resident, Department of Psychiatry, All India Institute of Medical Sciences, New Delhi, write on, "Lactating Mother and Psychotropic Drugs"(p83.K.S. Latha PhD. Associate Professor, Department of Psychiatry, KMC Hospital, Manipal University, writes on, "The Noncompliant Patient in Psychiatry: The Case For and Against Covert/Surreptitious Medication"(p96. Neha Khetrapal, [M.A. Cognitive Science], Centre of Excellence "Cognitive Interaction Technology" (CITEC And Faculty of Psychology& Sport Sciences, University of Bielefeld, Germany

  5. Probing Electron Dynamics with the Laplacian of the Momentum Density

    Energy Technology Data Exchange (ETDEWEB)

    Sukumar, N.; MacDougall, Preston J. [Middle Tennessee State University; Levit, M. Creon [Nasa Ames Research Center

    2012-09-24

    This chapter in the above-titled monograph presents topological analysis of the Laplacian of the electron momentum density in organic molecules. It relates topological features in this distribution to chemical and physical properties, particularly aromaticity and electron transport.

  6. Electromagnetic field computation by network methods

    CERN Document Server

    Felsen, Leopold B; Russer, Peter

    2009-01-01

    This monograph proposes a systematic and rigorous treatment of electromagnetic field representations in complex structures. The book presents new strong models by combining important computational methods. This is the last book of the late Leopold Felsen.

  7. Essentials of Computational Electromagnetics

    CERN Document Server

    Sheng, Xin-Qing

    2012-01-01

    Essentials of Computational Electromagnetics provides an in-depth introduction of the three main full-wave numerical methods in computational electromagnetics (CEM); namely, the method of moment (MoM), the finite element method (FEM), and the finite-difference time-domain (FDTD) method. Numerous monographs can be found addressing one of the above three methods. However, few give a broad general overview of essentials embodied in these methods, or were published too early to include recent advances. Furthermore, many existing monographs only present the final numerical results without specifyin

  8. Computational Study of Electron-Molecule Collisions Related to Low-Temperature Plasmas.

    Science.gov (United States)

    Huo, Winifred M.

    1997-10-01

    Computational study of electron-molecule collisions not only complements experimental measurements, but can also be used to investigate processes not readily accessible experimentally. A number of ab initio computational methods are available for this type of calculations. Here we describe a recently developed technique, the finite element Z-matrix method. Analogous to the R-matrix method, it partitions the space into regions and employs real matrix elements. However, unlike the implementation of the R-matrix method commonly used in atomic and molecular physics,(C. J. Gillan, J. Tennyson, and P. G. Burke, Chapter 10 in Computational Methods for Electron-Molecule Collisions), W. M. Huo and F. A. Gianturco, Editors, Plenum, New York (1995), p. 239. the Z-matrix method is fully variational.(D. Brown and J. C. Light, J. Chem. Phys. 101), 3723 (1994). In the present implementation, a mixed basis of finite elements and Gaussians is used to represent the continuum electron, thus offering full flexibility without imposing fixed boundary conditions. Numerical examples include the electron-impact dissociation of N2 via the metastable A^3Σ_u^+ state, a process which may be important in the lower thermosphere, and the dissociation of the CF radical, a process of interest to plasma etching. To understand the dissociation pathways, large scale quantum chemical calculations have been carried out for all target states which dissociate to the lowest five limits in the case of N_2, and to the lowest two limits in the case of CF. For N_2, the structural calculations clearly show the preference for predissociation if the initial state is the ground X^1Σ_g^+ state, but direct dissociation appears to be preferable if the initial state is the A^3Σ_u^+ state. Multi-configuration SCF target functions are used in the collisional calculation,

  9. A computationally assisted spectroscopic technique to measure secondary electron emission coefficients in technological rf plasmas

    Science.gov (United States)

    Berger, Birk; Schulze, Julian; Daksha, Manaswi; Schuengel, Edmund; Koepke, Mark; Korolov, Ihor; Derzsi, Aranka; Donko, Zoltan

    2016-09-01

    A Computationally Assisted Spectroscopic Technique to measure secondary electron emission coefficients (y-CAST) in capacitive rf plasmas is proposed. This non-intrusive, sensitive diagnostic is based on a combination of Phase Resolved Optical Emission Spectroscopy and PIC simulations. Under most conditions in electropositive plasmas the spatio-temporally resolved electron-impact excitation rate features two distinct maxima adjacent to each electrode at different times within one rf period. One maximum is the consequence of an energy gain of the electrons due to sheath expansion. The second maximum is produced by electrons accelerated towards the plasma bulk by the sheath electric field at the time of maximum voltage drop across the sheath. Due to the different excitation mechanisms the ratio of the intensities of these maxima is very sensitive to y, which allows for its determination via comparing the experimentally measured excitation profiles with corresponding simulation data obtained with various y-coefficients. This diagnostic is tested here in a geometrically symmetric reactor, for stainless steel electrodes and argon gas. An effective secondary electron emission coefficient of y = 0.067+-0.010 is obtained, which is in excellent agreement with previous experimental results.

  10. Strategies to use tablet computers for collection of electronic patient-reported outcomes.

    Science.gov (United States)

    Schick-Makaroff, Kara; Molzahn, Anita

    2015-01-22

    Mobile devices are increasingly being used for data collection in research. However, many researchers do not have experience in collecting data electronically. Hence, the purpose of this short report was to identify issues that emerged in a study that incorporated electronic capture of patient-reported outcomes in clinical settings, and strategies used to address the issues. The issues pertaining to electronic patient-reported outcome data collection were captured qualitatively during a study on use of electronic patient-reported outcomes in two home dialysis units. Fifty-six patients completed three surveys on tablet computers, including the Kidney Disease Quality of Life-36, the Edmonton Symptom Assessment Scale, and a satisfaction measure. Issues that arose throughout the research process were recorded during ethics reviews, implementation process, and data collection. Four core issues emerged including logistics of technology, security, institutional and financial support, and electronic design. Although use of mobile devices for data collection has many benefits, it also poses new challenges for researchers. Advance consideration of possible issues that emerge in the process, and strategies that can help address these issues, may prevent disruption and enhance validity of findings.

  11. Could EU herbal monographs contribute to Malta's treatment armamentarium?

    Science.gov (United States)

    Micallef, B; Attard, E; Serracino-Inglott, A; Borg, J J

    2015-03-15

    Ten years have passed since Directive 2004/24/EC regulating herbal medicinal products across the EU were published. The directive created the Committee on Herbal Medicinal Products within the European Medicines Agency whose remit includes the creation and publishing of official EU monographs on herbal medicinal products. These monographs include the official uses of the products and their evidence for efficacy and safety. To this effect, we are interested in analysing the potential impact herbal product EU monographs could have on the therapeutic treatment options available for prescribers in Malta. Therefore our aim was two-fold. First, to rationalise the spread of indications of the herbal substances listed in the community herbal monograph inventory and subsequently determine if these herbal substances could potentially contribute to the treatment options available in our local scenario (Malta). 128 EU monographs were analysed resulting in a total of 230 indications which subsequently codified into 42 unique ATC codes. The Malta Medicines List contains 1456 unique ATC codes. Comparative analysis of the Malta Medicines List revealed that the 21 therapeutic areas had 4 or less pharmaceutically used substances (5th level ATC codes) registered and therefore in our opinion are areas with limited therapeutic choice. The following 4 therapeutic areas, A05 bile and liver therapy, A13 tonics, A15 appetite stimulants and D03 preparations for treatment of wounds and ulcers, could potentially benefit from the registration of herbal medicinal products according to the EU herbal monographs. If such registration is effected the aforementioned areas would no longer be considered limited because more than 4 therapeutic choices would be available to prescribers. This study is the first study across the EU to analyse the potential impact of published EU herbal monographs on therapeutic coverage in an EU member state and confirms the notion that herbal products could potentially

  12. Low-energy electron reflectivity from graphene: First-principles computations and approximate models

    Energy Technology Data Exchange (ETDEWEB)

    Feenstra, R.M., E-mail: feenstra@cmu.edu [Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213 (United States); Widom, M. [Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213 (United States)

    2013-07-15

    A computational method is developed whereby the reflectivity of low-energy electrons from a surface can be obtained from a first-principles solution of the electronic structure of the system. The method is applied to multilayer graphene. Two bands of reflectivity minima are found, one at 0–8 eV and the other at 14–22 eV above the vacuum level. For a free-standing slab with n layers of graphene, each band contains n−1 zeroes in the reflectivity. Two additional image-potential type states form at the ends of the graphene slab, with energies just below the vacuum level, hence producing a total of 2n states. A tight-binding model is developed, with basis functions localized in the spaces between the graphene planes (and at the ends of the slab). The spectrum of states produced by the tight-binding model is found to be in good agreement with the zeros of reflectivity (i.e. transmission resonances) of the first-principles results. - Highlights: ► Developed method for simulation of low-energy electron reflectivity spectra. ► Reflectivity spectra of graphene are computed by a first-principles method. ► Comparison is made between results from first-principles and from a tight-binding model.

  13. Quantum propagation of electronic excitations in macromolecules: A computationally efficient multiscale approach

    Science.gov (United States)

    Schneider, E.; a Beccara, S.; Mascherpa, F.; Faccioli, P.

    2016-07-01

    We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long-time intervals. All the parameters of the underlying microscopic Hamiltonian are obtained from ab initio electronic structure calculations, ensuring chemical detail. In the short-time regime, the theory is solvable using a diagrammatic perturbation theory, enabling analytic insight. To compute the time evolution of the density matrix at intermediate times, typically ≲ps , we develop a Monte Carlo algorithm free from any sign or phase problem, hence computationally efficient. Finally, the dynamics in the long-time and large-distance limit can be studied combining the microscopic calculations with renormalization group techniques to define a rigorous low-resolution effective theory. We benchmark our Monte Carlo algorithm against the results obtained in perturbation theory and using a semiclassical nonperturbative scheme. Then, we apply it to compute the intrachain charge mobility in a realistic conjugated polymer.

  14. Far-infrared Michelson interferometer for tokamak electron density measurements using computer-generated reference fringes

    Energy Technology Data Exchange (ETDEWEB)

    Krug, P.A.; Stimson, P.A.; Falconer, I.S.

    1986-11-01

    A simple far-infrared interferometer which uses the 394 ..mu..m laser line from optically-pumped formic acid vapour to measure tokamak electron density is described. This interferometer is unusual in requiring only one detector and a single probing beam since reference fringes during the plasma shot are obtained by computer interpolation between the fringes observed immediately before and after the shot. Electron density has been measured with a phase resolution corresponding to + - 1/20 wavelength fringe shift, which is equivalent to a central density resolution of + - 0.1 x 10/sup 19/ m/sup -3/ for an assumed parabolic density distribution in a plasma of diameter of 0.2 m, and with a time resolution of 0.2 ms.

  15. A computational study of the electronic properties of one-dimensional armchair phosphorene nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Sheng; Zhu, Hao; Eshun, Kwesi; Arab, Abbas; Badwan, Ahmad; Li, Qiliang [Department of Electrical and Computer Engineering, George Mason University, Fairfax, Virginia 22033 (United States)

    2015-10-28

    We have performed a comprehensive first-principle computational study of the electronic properties of one-dimensional phosphorene nanotubes (PNTs), and the strain effect on the mechanical and electrical properties of PNTs, including the elastic modulus, energy bandstructure, and carrier effective mass. The study has demonstrated that the armchair PNTs have semiconducting properties along the axial direction and the carrier mobility can be significantly improved by compressive strain. The hole mobility increases from 40.7 cm{sup 2}/V s to 197.0 cm{sup 2}/V s as the compressive strain increases to −5% at room temperature. The investigations of size effect on armchair PNTs indicated that the conductance increases significantly as the increasing diameter. Overall, this study indicated that the PNTs have very attractive electronic properties for future application in nanomaterials and devices.

  16. An Improved Electron Pre-Sheath Model for TSS-1R Current Enhancement Computations

    Directory of Open Access Journals (Sweden)

    Chunpei Cai

    2017-03-01

    Full Text Available This report presents improvements of investigations on the Tethered Satellite System (TSS-1R electron current enhancement due to magnetic limited collections. New analytical expressions are obtained for the potential and temperature changes across the pre-sheath. The mathematical treatments in this work are more rigorous than one past approach. More experimental measurements collected in the ionosphere during the TSS-1R mission are adopted for validations. The relations developed in this work offer two bounding curves for these data points quite successfully; the average of these two curves is close to the curve-fitting results for the measurements; and an average of 2.95 times larger than the Parker-Murphy theory is revealed. The results indicate that including the pre-sheath analysis is important to compute the electron current enhancement due to magnetic limitations.

  17. The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science.

    Science.gov (United States)

    Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H-J; Lederer, H

    2014-05-28

    Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic structure theory and many other areas of computational science. The computational effort formally scales as O(N(3)) with the size of the investigated problem, N (e.g. the electron count in electronic structure theory), and thus often defines the system size limit that practical calculations cannot overcome. In many cases, more than just a small fraction of the possible eigenvalue/eigenvector pairs is needed, so that iterative solution strategies that focus only on a few eigenvalues become ineffective. Likewise, it is not always desirable or practical to circumvent the eigenvalue solution entirely. We here review some current developments regarding dense eigenvalue solvers and then focus on the Eigenvalue soLvers for Petascale Applications (ELPA) library, which facilitates the efficient algebraic solution of symmetric and Hermitian eigenvalue problems for dense matrices that have real-valued and complex-valued matrix entries, respectively, on parallel computer platforms. ELPA addresses standard as well as generalized eigenvalue problems, relying on the well documented matrix layout of the Scalable Linear Algebra PACKage (ScaLAPACK) library but replacing all actual parallel solution steps with subroutines of its own. For these steps, ELPA significantly outperforms the corresponding ScaLAPACK routines and proprietary libraries that implement the ScaLAPACK interface (e.g. Intel's MKL). The most time-critical step is the reduction of the matrix to tridiagonal form and the corresponding backtransformation of the eigenvectors. ELPA offers both a one-step tridiagonalization (successive Householder transformations) and a two-step transformation that is more efficient especially towards larger matrices and larger numbers of CPU cores. ELPA is based on the MPI standard, with an early hybrid MPI-OpenMPI implementation available as well. Scalability beyond 10,000 CPU cores for problem

  18. An Electron-Nucleon Double Spin Solid-State Quantum Computer

    CERN Document Server

    Long, G L; Chen, H M; Long, Gui Lu; Ma, Ying-Jun; Chen, Hao-Ming

    2003-01-01

    An electron-nucleon double spin(ENDOS) solid-state quantum computer scheme is proposed. In this scheme, the qubits are the nuclear spins of phosphorus ion implanted on the (111) surface of $^{28}$Si substrate. An $^{13}$C atom on a scanning tunnelling probe tip is used both to complete single qubit and two-qubit control-not operation, and single qubit measurement. The scheme does not require interactions between qubits, and can accomplish two qubits without the use of SWAP gate. This scheme is scalable, and can be implemented with present-day or near-future technologies.

  19. Computer-automated tuning of semiconductor double quantum dots into the single-electron regime

    Science.gov (United States)

    Baart, T. A.; Eendebak, P. T.; Reichl, C.; Wegscheider, W.; Vandersypen, L. M. K.

    2016-05-01

    We report the computer-automated tuning of gate-defined semiconductor double quantum dots in GaAs heterostructures. We benchmark the algorithm by creating three double quantum dots inside a linear array of four quantum dots. The algorithm sets the correct gate voltages for all the gates to tune the double quantum dots into the single-electron regime. The algorithm only requires (1) prior knowledge of the gate design and (2) the pinch-off value of the single gate T that is shared by all the quantum dots. This work significantly alleviates the user effort required to tune multiple quantum dot devices.

  20. Classical Emulation of a Two-Qubit Quantum Computer with Analog Electronics

    Science.gov (United States)

    La Cour, Brian; Ostrove, Corey; Ott, Granville; Starkey, Michael; Wilson, Gary

    Abstract: The Hilbert space mathematical structure of a gate-based quantum computer may be reproduced by mapping the computational basis states to corresponding functions in the space of complex exponentials and identifying an inner product between any two such functions. The span of these complex basis exponentials may then identified with the finite-dimensional Hilbert space of a gate-based quantum computer. By using classical analog electronic components, such as four-quadrant multipliers and operational amplifiers, voltage signals representing arbitrary four-dimensional quantum states, along with the equivalent gate and measurement operations of a quantum computer have been physically realized through the corresponding circuitry. The fidelity of the emulation is measured using both a direct evaluation of the signal as well as through an emulation of quantum state tomography to infer the quantum state. We demonstrate that for both state synthesis and gate operations, our quantum emulation device is capable of achieving over 99% fidelity. This work was supported by the Office of Naval Research under Grant No. N00014-14-1-0323.

  1. Development of Computer-Based Training to Supplement Lessons in Fundamentals of Electronics

    Directory of Open Access Journals (Sweden)

    Ian P. Benitez

    2016-05-01

    Full Text Available Teaching Fundamentals of Electronics allow students to familiarize with basic electronics concepts, acquire skills in the use of multi-meter test instrument, and develop mastery in testing basic electronic components. Actual teaching and doing observations during practical activities on components pin identification and testing showed that the lack of skills of new students in testing components can lead to incorrect fault diagnosis and wrong pin connection during in-circuit replacement of the defective parts. With the aim of reinforcing students with concrete understanding of the concepts of components applied in the actual test and measurement, a Computer-Based Training was developed. The proponent developed the learning modules (courseware utilizing concept mapping and storyboarding instructional design. Developing a courseware as simulated, activity-based and interactive as possible was the primary goal to resemble the real-world process. A Local area network (LAN-based learning management system was also developed to use in administering the learning modules. The Paired Sample T-Test based on the pretest and post-test result was used to determine whether the students achieved learning after taking the courseware. The result revealed that there is a significant achievement of the students after studying the learning module. The E-learning content was validated by the instructors in terms of contents, activities, assessment and format with a grand weighted mean of 4.35 interpreted as Sufficient. Based from the evaluation result, supplementing with the proposed computer-based training can enhance the teachinglearning process in electronic fundamentals.

  2. A monograph of Otidea (Pyronemataceae, Pezizomycetes).

    Science.gov (United States)

    Olariaga, I; Van Vooren, N; Carbone, M; Hansen, K

    2015-12-01

    The easily recognised genus Otidea is subjected to numerous problems in species identification. A number of old names have undergone various interpretations, materials from different continents have not been compared and misidentifications occur commonly. In this context, Otidea is monographed, based on our multiple gene phylogenies assessing species boundaries and comparative morphological characters (see Hansen & Olariaga 2015). All names combined in or synonymised with Otidea are dealt with. Thirty-three species are treated, with full descriptions and colour illustrations provided for 25 of these. Five new species are described, viz. O. borealis, O. brunneoparva, O. oregonensis, O. pseudoleporina and O. subformicarum. Otidea cantharella var. minor and O. onotica var. brevispora are elevated to species rank. Otideopsis kaushalii is combined in the genus Otidea. A key to the species of Otidea is given. An LSU dataset containing 167 sequences (with 44 newly generated in this study) is analysed to place collections and determine whether the named Otidea sequences in GenBank were identified correctly. Fourty-nine new ITS sequences were generated in this study. The ITS region is too variable to align across Otidea, but had low intraspecific variation and it aided in species identifications. Thirty type collections were studied, and ITS and LSU sequences are provided for 12 of these. A neotype is designated for O. cantharella and epitypes for O. concinna, O. leporina and O. onotica, along with several lectotypifications. The apothecial colour and shape, and spore characters are important for species identification. We conclude that to distinguish closely related or morphologically similar species, a combination of additional features are needed, i.e. the shape of the paraphyses, ectal excipulum structure, types of ectal excipulum resinous exudates and their reactions in Melzer's reagent and KOH, tomentum and basal mycelium colours and exudates. The KOH reaction of

  3. E-commerce, paper and energy use: a case study concerning a Dutch electronic computer retailer

    Energy Technology Data Exchange (ETDEWEB)

    Hoogeveen, M.J.; Reijnders, L. [Open University Netherlands, Heerlen (Netherlands)

    2002-07-01

    Impacts of the application of c-commerce on paper and energy use are analysed in a case study concerning a Dutch electronic retailer (e-tailer) of computers. The estimated use of paper associated with the e-tailer concerned was substantially reduced if compared with physical retailing or traditional mail-order retailing. However, the overall effect of e-tailing on paper use strongly depends on customer behaviour. Some characteristics of c-commerce, as practised by the e-tailer concerned, such as diminished floor space requirements, reduced need for personal transport and simplified logistics, improve energy efficiency compared with physical retailing. Substitution of paper information by online information has an energetic effect that is dependent on the time of online information perusal and the extent to which downloaded information is printed. Increasing distances from producers to consumers, outsourcing, and increased use of computers, associated equipment and electronic networks are characteristics of e-commerce that may have an upward effect on energy use. In this case study, the upward effects thereof on energy use were less than the direct energy efficiency gains. However, the indirect effects associated with increased buying power and the rebound effect on transport following from freefalling travel time, greatly exceeded direct energy efficiency gains. (author)

  4. Data mining technique for a secure electronic payment transaction using MJk-RSA in mobile computing

    Science.gov (United States)

    G. V., Ramesh Babu; Narayana, G.; Sulaiman, A.; Padmavathamma, M.

    2012-04-01

    Due to the evolution of the Electronic Learning (E-Learning), one can easily get desired information on computer or mobile system connected through Internet. Currently E-Learning materials are easily accessible on the desktop computer system, but in future, most of the information shall also be available on small digital devices like Mobile, PDA, etc. Most of the E-Learning materials are paid and customer has to pay entire amount through credit/debit card system. Therefore, it is very important to study about the security of the credit/debit card numbers. The present paper is an attempt in this direction and a security technique is presented to secure the credit/debit card numbers supplied over the Internet to access the E-Learning materials or any kind of purchase through Internet. A well known method i.e. Data Cube Technique is used to design the security model of the credit/debit card system. The major objective of this paper is to design a practical electronic payment protocol which is the safest and most secured mode of transaction. This technique may reduce fake transactions which are above 20% at the global level.

  5. 75 FR 30838 - Drometrizole Trisiloxane Eligibility for Potential Inclusion in Sunscreen Monograph; Over-the...

    Science.gov (United States)

    2010-06-02

    ... Eligibility for Potential Inclusion in Sunscreen Monograph; Over-the-Counter Sunscreen Drug Products for Human... monograph. We reviewed a time and extent application (TEA) for drometrizole trisiloxane and determined that it is eligible to be considered for inclusion in our OTC drug monograph system. We will evaluate the...

  6. Regulation and Education: Strategies for Solving the Bottle Feeding Problem. Monograph Series No. 4.

    Science.gov (United States)

    Greiner, Ted

    This book is the fourth monograph in the Cornell International Monograph Series, the second in the series to deal with the question of breast versus bottle feeding. The introduction to the monograph discusses the shift from breast to bottle feeding in both industrialized and developing nations. Some of the reasons for, and consequences of, the…

  7. 78 FR 4419 - Draft Report on Carcinogens Monographs for 1-Bromopropane and Cumene; Availability of Documents...

    Science.gov (United States)

    2013-01-22

    ... HUMAN SERVICES National Institutes of Health Draft Report on Carcinogens Monographs for 1-Bromopropane... meeting of the Draft Report on Carcinogens (RoC) Monographs for 1-Bromopropane and Cumene. These documents....m. until adjournment, approximately 2:00 p.m. EDT. Document Availability: Draft monographs will...

  8. The monographic sociology from the perspective of American critical ethnography

    Directory of Open Access Journals (Sweden)

    Șerban Văetiși

    2013-11-01

    Full Text Available The paper attempts to reconsider some theoretical and methodological principles practiced by the Bucharest School of Sociology by invoking some concepts put forward by the so called Critical Ethnography. It considers three major ideas of the Monographic Sociology, that can be also found as theoretical assumptions of the postmodern critical ethnographic theory, in an interesting parallel that can be, thus, reconstructed and further suggested as useful paradigm within current approaches in social sciences and policies: interdisciplinarity, activism and criticism. The paper concludes on the contribution that the Monographic School may have to the current social theory, research and policy developed today in Romania.

  9. Electron Beam Melting and Refining of Metals: Computational Modeling and Optimization

    Directory of Open Access Journals (Sweden)

    Veliko Donchev

    2013-10-01

    Full Text Available Computational modeling offers an opportunity for a better understanding and investigation of thermal transfer mechanisms. It can be used for the optimization of the electron beam melting process and for obtaining new materials with improved characteristics that have many applications in the power industry, medicine, instrument engineering, electronics, etc. A time-dependent 3D axis-symmetrical heat model for simulation of thermal transfer in metal ingots solidified in a water-cooled crucible at electron beam melting and refining (EBMR is developed. The model predicts the change in the temperature field in the casting ingot during the interaction of the beam with the material. A modified Pismen-Rekford numerical scheme to discretize the analytical model is developed. These equation systems, describing the thermal processes and main characteristics of the developed numerical method, are presented. In order to optimize the technological regimes, different criteria for better refinement and obtaining dendrite crystal structures are proposed. Analytical problems of mathematical optimization are formulated, discretized and heuristically solved by cluster methods. Using important for the practice simulation results, suggestions can be made for EBMR technology optimization. The proposed tool is important and useful for studying, control, optimization of EBMR process parameters and improving of the quality of the newly produced materials.

  10. Electron Beam Melting and Refining of Metals: Computational Modeling and Optimization.

    Science.gov (United States)

    Vutova, Katia; Donchev, Veliko

    2013-10-18

    Computational modeling offers an opportunity for a better understanding and investigation of thermal transfer mechanisms. It can be used for the optimization of the electron beam melting process and for obtaining new materials with improved characteristics that have many applications in the power industry, medicine, instrument engineering, electronics, etc. A time-dependent 3D axis-symmetrical heat model for simulation of thermal transfer in metal ingots solidified in a water-cooled crucible at electron beam melting and refining (EBMR) is developed. The model predicts the change in the temperature field in the casting ingot during the interaction of the beam with the material. A modified Pismen-Rekford numerical scheme to discretize the analytical model is developed. These equation systems, describing the thermal processes and main characteristics of the developed numerical method, are presented. In order to optimize the technological regimes, different criteria for better refinement and obtaining dendrite crystal structures are proposed. Analytical problems of mathematical optimization are formulated, discretized and heuristically solved by cluster methods. Using important for the practice simulation results, suggestions can be made for EBMR technology optimization. The proposed tool is important and useful for studying, control, optimization of EBMR process parameters and improving of the quality of the newly produced materials.

  11. Coronary artery disease in Chinese adults with type 2 diabetes mellitus estimated by electron beam computed tomography and electron beam computed tomography angiography

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Objective To assess the prevalence and risk of coronary artery disease (CAD) in Chinese adults with type 2 diabetes mellitus (T2DM) using electron beam computed tomography (EBCT) and EBCT angiography (EBCTA). Methods: Ninety-four cases were enrolled in this study including diabetes (n=28), impaired glucose tolerance (IGT, n=30), coronary heart disease (CHD, n=11), and control (n=25). Cardiac EBCT plain scanning and EBCTA were performed on all of these subjects to evaluate coronary artery calcification (CAC) scores, and number of segments of stenosed coronary arteries. Both CAC and/or coronary artery stenosis were defined as patients with coronary artery lesions (CAL). Results CAC scores were not different with the control, diabetes, IGT, or CHD (P>0.05)groups. Compared to control (0.520±1.295), more stenosed coronary arteries segments (P<0.05) were detected in diabetes (2.964±1.915), IGT (2.200±2.024), and CHD (2.273±1.679). Number of stenosed artery segments were correlated with age (r=0.215, P=0.019),postprandial glucose (r=0.224, P=0.015), total cholesterol (r=0.323, P=0.000), and duration of diabetes (r=0.208, P=0.004). The incidences of CAL in diabetes (96.43%), IGT (93.33%), and CHD (90.91%) was substantially higher than that in normal control (56.00%, P<0.01).The odds ratio of CAL associated with having diabetes was estimated to be 7.514 (95% CI: 1.885-63.778). Conclusions Coronary artery lesions are prevalent in Chinese adults with type 2 diabetes, implying a high CAD risk. EBCTA holds potential in depicting the details of CAL and can be used to track the progression of CAD in diabetes patients.

  12. A foundation monograph of Convolvulus L. (Convolvulaceae).

    Science.gov (United States)

    Wood, John R I; Williams, Bethany R M; Mitchell, Thomas C; Carine, Mark A; Harris, David J; Scotland, Robert W

    2015-01-01

    .R.I.Wood & R.W.Scotland, comb. et stat. nov., Convolvuluscalvertiisubsp.ruprechtii (Boiss.) J.R.I.Wood & R.W.Scotland, stat. nov., Convolvuluscephalopodussubsp.bushiricus (Bornm.) J.R.I.Wood & R.W.Scotland, stat. nov. The status of various infraspecific taxa is clarified and numerous taxa are lectotypified. This account represents a new initiative in terms of taxonomic monography, being an attempt to bring together the global approach of the traditional monograph with the more pragmatic and identification-focussed approach of most current floras while at the same time being informed by insights from molecular systematics.

  13. Desiderata for computable representations of electronic health records-driven phenotype algorithms

    Science.gov (United States)

    Mo, Huan; Thompson, William K; Rasmussen, Luke V; Pacheco, Jennifer A; Jiang, Guoqian; Kiefer, Richard; Zhu, Qian; Xu, Jie; Montague, Enid; Carrell, David S; Lingren, Todd; Mentch, Frank D; Ni, Yizhao; Wehbe, Firas H; Peissig, Peggy L; Tromp, Gerard; Larson, Eric B; Chute, Christopher G; Pathak, Jyotishman; Speltz, Peter; Kho, Abel N; Jarvik, Gail P; Bejan, Cosmin A; Williams, Marc S; Borthwick, Kenneth; Kitchner, Terrie E; Roden, Dan M; Harris, Paul A

    2015-01-01

    Background Electronic health records (EHRs) are increasingly used for clinical and translational research through the creation of phenotype algorithms. Currently, phenotype algorithms are most commonly represented as noncomputable descriptive documents and knowledge artifacts that detail the protocols for querying diagnoses, symptoms, procedures, medications, and/or text-driven medical concepts, and are primarily meant for human comprehension. We present desiderata for developing a computable phenotype representation model (PheRM). Methods A team of clinicians and informaticians reviewed common features for multisite phenotype algorithms published in PheKB.org and existing phenotype representation platforms. We also evaluated well-known diagnostic criteria and clinical decision-making guidelines to encompass a broader category of algorithms. Results We propose 10 desired characteristics for a flexible, computable PheRM: (1) structure clinical data into queryable forms; (2) recommend use of a common data model, but also support customization for the variability and availability of EHR data among sites; (3) support both human-readable and computable representations of phenotype algorithms; (4) implement set operations and relational algebra for modeling phenotype algorithms; (5) represent phenotype criteria with structured rules; (6) support defining temporal relations between events; (7) use standardized terminologies and ontologies, and facilitate reuse of value sets; (8) define representations for text searching and natural language processing; (9) provide interfaces for external software algorithms; and (10) maintain backward compatibility. Conclusion A computable PheRM is needed for true phenotype portability and reliability across different EHR products and healthcare systems. These desiderata are a guide to inform the establishment and evolution of EHR phenotype algorithm authoring platforms and languages. PMID:26342218

  14. COMPUTATIONAL EFFICIENCY OF A MODIFIED SCATTERING KERNEL FOR FULL-COUPLED PHOTON-ELECTRON TRANSPORT PARALLEL COMPUTING WITH UNSTRUCTURED TETRAHEDRAL MESHES

    Directory of Open Access Journals (Sweden)

    JONG WOON KIM

    2014-04-01

    In this paper, we introduce a modified scattering kernel approach to avoid the unnecessarily repeated calculations involved with the scattering source calculation, and used it with parallel computing to effectively reduce the computation time. Its computational efficiency was tested for three-dimensional full-coupled photon-electron transport problems using our computer program which solves the multi-group discrete ordinates transport equation by using the discontinuous finite element method with unstructured tetrahedral meshes for complicated geometrical problems. The numerical tests show that we can improve speed up to 17∼42 times for the elapsed time per iteration using the modified scattering kernel, not only in the single CPU calculation but also in the parallel computing with several CPUs.

  15. Computer Model for Electrode Plasma Generation by Electron and Ion Flows

    Science.gov (United States)

    Ryzhov, Victor V.; Bespalov, Valeri I.; Kirikov, Alexander V.; Turchanovskii, Igor. Yu.; Tarakanov, Vladimir P.

    2002-12-01

    A model is proposed for computer simulation of the electrode plasma generation by electron and ion flows. The distribution of the absorbed energy of particles in the electrode material is calculated by the Monte-Carlo codes. This provides a possibility to control the electrode temperature by solving the heat conductivity equation for specified distributions of thermal sources and to calculate the rate of plasma generation. The behavior of the plasma in the gap can be modeled based on simple model where the velocity, the density, and the temperature of the plasma can be given by some dependence. Within the framework of the model proposed, numerical study is performed on the effect of the plasma flows in Rod Pinch Diodes and in the Insulator Stack of the Z-accelerator.

  16. Concepts and techniques: Active electronics and computers in safety-critical accelerator operation

    Energy Technology Data Exchange (ETDEWEB)

    Frankel, R.S.

    1995-12-31

    The Relativistic Heavy Ion Collider (RHIC) under construction at Brookhaven National Laboratory, requires an extensive Access Control System to protect personnel from Radiation, Oxygen Deficiency and Electrical hazards. In addition, the complicated nature of operation of the Collider as part of a complex of other Accelerators necessitates the use of active electronic measurement circuitry to ensure compliance with established Operational Safety Limits. Solutions were devised which permit the use of modern computer and interconnections technology for Safety-Critical applications, while preserving and enhancing, tried and proven protection methods. In addition a set of Guidelines, regarding required performance for Accelerator Safety Systems and a Handbook of design criteria and rules were developed to assist future system designers and to provide a framework for internal review and regulation.

  17. Electronic Structure Calculations and Adaptation Scheme in Multi-core Computing Environments

    Energy Technology Data Exchange (ETDEWEB)

    Seshagiri, Lakshminarasimhan; Sosonkina, Masha; Zhang, Zhao

    2009-05-20

    Multi-core processing environments have become the norm in the generic computing environment and are being considered for adding an extra dimension to the execution of any application. The T2 Niagara processor is a very unique environment where it consists of eight cores having a capability of running eight threads simultaneously in each of the cores. Applications like General Atomic and Molecular Electronic Structure (GAMESS), used for ab-initio molecular quantum chemistry calculations, can be good indicators of the performance of such machines and would be a guideline for both hardware designers and application programmers. In this paper we try to benchmark the GAMESS performance on a T2 Niagara processor for a couple of molecules. We also show the suitability of using a middleware based adaptation algorithm on GAMESS on such a multi-core environment.

  18. A monograph of the Vochysiaceae ̶ I. Salvertia and Vochysia

    NARCIS (Netherlands)

    Stafleu, F.A.

    1948-01-01

    This publication is intended to be the first part of a taxonomic monograph of the family Vochysiaceae and deals with the genera Salvertia and Vochysia. Since Warming’s excellent treatise of the Brazilian species of this family in the Flora Brasiliensis (Vol. XIII, II,1875) a large number of new spec

  19. The Chemistry of Food Dyes. Palette of Color Monograph Series.

    Science.gov (United States)

    Epp, Dianne N.

    Dyes aren't just for fabrics--colorants have been added to food for centuries to enhance its appearance. This monograph and teaching guide investigates both the compounds that give foods their natural color and synthetic colorants currently approved for use in foods. Problem-solving inquiry based activities involve high school level students in…

  20. The Chemistry of Food Dyes. Palette of Color Monograph Series.

    Science.gov (United States)

    Epp, Dianne N.

    Dyes aren't just for fabrics--colorants have been added to food for centuries to enhance its appearance. This monograph and teaching guide investigates both the compounds that give foods their natural color and synthetic colorants currently approved for use in foods. Problem-solving inquiry based activities involve high school level students in…

  1. Safety in Team Sports. Sports Safety Series, Monograph No. 3.

    Science.gov (United States)

    Borozne, Joseph, Ed.; And Others

    This monograph examines methods of promoting safe practices in the conduct of selected team sports with the aim of reducing and eliminating the occurrance of injuries. The team sports discussed are baseball and softball, basketball, field hockey, tackle football, touch and flag football, ice hockey, lacrosse, and soccer. (MJB)

  2. Use of High Throughput Screening Data in IARC Monograph ...

    Science.gov (United States)

    Purpose: Evaluation of carcinogenic mechanisms serves a critical role in IARC monograph evaluations, and can lead to “upgrade” or “downgrade” of the carcinogenicity conclusions based on human and animal evidence alone. Three recent IARC monograph Working Groups (110, 112, and 113) pioneered analysis of high throughput in vitro screening data from the U.S. Environmental Protection Agency’s ToxCast program in evaluations of carcinogenic mechanisms. Methods: For monograph 110, ToxCast assay data across multiple nuclear receptors were used to test the hypothesis that PFOA acts exclusively through the PPAR family of receptors, with activity profiles compared to several prototypical nuclear receptor-activating compounds. For monographs 112 and 113, ToxCast assays were systematically evaluated and used as an additional data stream in the overall evaluation of the mechanistic evidence. Specifically, ToxCast assays were mapped to 10 “key characteristics of carcinogens” recently identified by an IARC expert group, and chemicals’ bioactivity profiles were evaluated both in absolute terms (number of relevant assays positive for bioactivity) and relative terms (ranking with respect to other compounds evaluated by IARC, using the ToxPi methodology). Results: PFOA activates multiple nuclear receptors in addition to the PPAR family in the ToxCast assays. ToxCast assays offered substantial coverage for 5 of the 10 “key characteristics,” with the greates

  3. A monograph of the Vochysiaceae ̶ I. Salvertia and Vochysia

    NARCIS (Netherlands)

    Stafleu, F.A.

    1948-01-01

    This publication is intended to be the first part of a taxonomic monograph of the family Vochysiaceae and deals with the genera Salvertia and Vochysia. Since Warming’s excellent treatise of the Brazilian species of this family in the Flora Brasiliensis (Vol. XIII, II,1875) a large number of new

  4. Baby Boom Equals Career Bust. Monographs on Career Education.

    Science.gov (United States)

    Moore, Charles Guy

    Presenting the Baby Boom (1946-1965) as both a potential social problem and opportunity for American leadership, this monograph discusses the following aspects of this population concern: (1) its immediate and long-term impact on career opportunities for those college graduates who make up the baby boom generation; (2) its impact on those whose…

  5. Sex Bias in ASAT? ACER Research Monograph No. 24.

    Science.gov (United States)

    Adams, Raymond J.

    The Australian Scholastic Test (ASAT) was first used as a moderating device in the Australian Capitol Territory in 1977. Differences have been observed in the average performance of males and females on the test. The study reported in this monograph investigated the nature and origin of the score differences recorded for ASAT The research focused…

  6. Systematic organization of medicinal plant information: a monograph template proposal

    Directory of Open Access Journals (Sweden)

    Ana C.B. Carvalho

    2014-01-01

    Full Text Available The use of medicinal plants in Brazil is widespread and is supported by public policies; it has the objective of providing the population with safe and effective herbal medicines of adequate quality. An action in these policies is to develop medicinal plant monographs to gather published information and decide which medicinal plants should be financed by the Brazilian government and distributed by the public health system. Currently, the monographs published worldwide do not present unified information regarding medicinal plants, and generally, they do not cover enough requirements for herbal medicine registration. The aim of this study is to develop a monograph model with standardized information not only about botany, agronomy, quality control, safety, and efficacy but also about relating regulatory aspects that support herbal medicine regulation. The development of standardized monographs favors the fast authorization and distribution of herbal medicines in the public system. The model also points out the lacking studies that should be carried out to supplement the necessary regulatory information of medicinal plants.

  7. Assessing Creativity: A Guide for Educators. Research Monograph Series.

    Science.gov (United States)

    Treffinger, Donald J.; Young, Grover C.; Selby, Edwin C.; Shepardson, Cindy

    This monograph deals specifically with the challenge of recognizing or assessing creativity. Following an introductory chapter, chapter 2 focuses on definitions and characteristics of creativity to help clarify the nature and meaning of creativity and creative thinking, and to consider the implications of those definitions for assessment. The…

  8. The significance of field work in monographic studies

    Science.gov (United States)

    The focus of this paper is to document the clear and obvious advantages of field work for monographic studies. These advantages include: 1) ability to understand published distributions better and greatly expand these data, 2) access to taxonomic data obscured on herbarium sheets (as colors, odors, ...

  9. State Defense Force Monograph Series. Winter 2006, Medical Support Teams

    Science.gov (United States)

    2006-01-01

    assets for mobile support teams, labs, immunizations, latent TB screening, and post-deployment assessments.” (COL Eric Allely, Maryland State Surgeon...infarctions ! Diabetes ! Mental health problems ! Hypertension ! Diarrhea ! Heat injuries 30 State Defense Force Monograph Series, Summer 2006...for dysentery and vomiting ! Viral meningitis ! Injuries due to off-site fighting ! Tuberculosis ! HIV ! Special medical needs. See Figures 3

  10. Computer morphing of scanning electron micrographs: an adjunct to embryology teaching.

    Science.gov (United States)

    Watt, M E; McDonald, S W; Watt, A

    1996-01-01

    Traditional embryology courses demand considerable expenditure of time and effort from students to master the spatial awareness skills necessary to create three-dimensional mental images from two-dimensional serial sections. Then students must imagine a movie sequence of the changes which take place during normal development. Further steps are required to relate this information to the clinical situation. As more medical and dental schools move towards problem-based curricula, more efficient methods of improving understanding of embryology are needed. The development of many organs can be studied using scanning electron micrographs of embryos at different ages. These high quality images are more easily interpreted by our students than histological sections and the understanding achieved more readily applied to clinical problems. Still more beneficial would be the provision of moving images showing the actual changes happening. We decided to use computer morphing techniques to prepare movie sequences showing development of the face and plate. For each, four scanning electron micrographs of appropriately-sized sheep embryo heads were taken at the same magnification and orientation to use as start and end points of morphing sequences. After using retouching techniques to colour the separate processes, further sequences were prepared. The discipline of maintaining the same magnification throughout and the possibility of directly observing changes between stages revealed some surprising growth patterns. This technique is adaptable to any area of biological development where pre- and post-illustrations are available. Animations can be presented on computer or on video and incorporated into programs. Student feedback has been very favourable.

  11. Meeting the security requirements of electronic medical records in the ERA of high-speed computing.

    Science.gov (United States)

    Alanazi, H O; Zaidan, A A; Zaidan, B B; Kiah, M L Mat; Al-Bakri, S H

    2015-01-01

    This study has two objectives. First, it aims to develop a system with a highly secured approach to transmitting electronic medical records (EMRs), and second, it aims to identify entities that transmit private patient information without permission. The NTRU and the Advanced Encryption Standard (AES) cryptosystems are secured encryption methods. The AES is a tested technology that has already been utilized in several systems to secure sensitive data. The United States government has been using AES since June 2003 to protect sensitive and essential information. Meanwhile, NTRU protects sensitive data against attacks through the use of quantum computers, which can break the RSA cryptosystem and elliptic curve cryptography algorithms. A hybrid of AES and NTRU is developed in this work to improve EMR security. The proposed hybrid cryptography technique is implemented to secure the data transmission process of EMRs. The proposed security solution can provide protection for over 40 years and is resistant to quantum computers. Moreover, the technique provides the necessary evidence required by law to identify disclosure or misuse of patient records. The proposed solution can effectively secure EMR transmission and protect patient rights. It also identifies the source responsible for disclosing confidential patient records. The proposed hybrid technique for securing data managed by institutional websites must be improved in the future.

  12. Oversized or Undersized? Defining the Right-sized Computer Center for Electronic Funds Transfer Processing

    Directory of Open Access Journals (Sweden)

    ANDRADE, A.

    2013-06-01

    Full Text Available Electronic Funds Transfer represents an upward trend, which fosters the proximity among consumers and suppliers. Each transaction is sent to a Computer Center, in charge of decoding, processing and returning the results as fast as possible. Particularly, the present article covers the GetNet Company day-by-day, focusing on one of their subsystems. In the article, we model the incoming transaction volume and the corresponding processing to answer the following questions: (i how is the idleness of the company transaction system settings and what are the rates involed on that? (ii Given an annual growth of 20% in the transaction volume, which modifications should be made in the current Computer Center to fulfill the need in terms of transactions until 2020? The tests were based on transactions execution logs during one day, which corresponds to the greater volume of 2011. As expected, the results show that the 10 machines composing GetNet system are overestimated for the current situation, which could support the operational load with only 4 machines. In addition, the current configuration could be sustained, regarding the growth predicted before, until the middle of 2017 without loss of transactions.

  13. Electron beam diagnostic system using computed tomography and an annular sensor

    Science.gov (United States)

    Elmer, John W.; Teruya, Alan T.

    2014-07-29

    A system for analyzing an electron beam including a circular electron beam diagnostic sensor adapted to receive the electron beam, the circular electron beam diagnostic sensor having a central axis; an annular sensor structure operatively connected to the circular electron beam diagnostic sensor, wherein the sensor structure receives the electron beam; a system for sweeping the electron beam radially outward from the central axis of the circular electron beam diagnostic sensor to the annular sensor structure wherein the electron beam is intercepted by the annular sensor structure; and a device for measuring the electron beam that is intercepted by the annular sensor structure.

  14. A foundation monograph of Convolvulus L. (Convolvulaceae)

    Science.gov (United States)

    Wood, John R.I.; Williams, Bethany R.M.; Mitchell, Thomas C.; Carine, Mark A.; Harris, David J.; Scotland, Robert W.

    2015-01-01

    ., Convolvulus rottlerianus subsp. stocksii (Boiss.) J.R.I.Wood & R.W.Scotland, comb. et stat. nov., Convolvulus calvertii subsp. ruprechtii (Boiss.) J.R.I.Wood & R.W.Scotland, stat. nov., Convolvulus cephalopodus subsp. bushiricus (Bornm.) J.R.I.Wood & R.W.Scotland, stat. nov. The status of various infraspecific taxa is clarified and numerous taxa are lectotypified. This account represents a new initiative in terms of taxonomic monography, being an attempt to bring together the global approach of the traditional monograph with the more pragmatic and identification-focussed approach of most current floras while at the same time being informed by insights from molecular systematics. PMID:26140023

  15. Accuracy, resolution, and computational complexity of a discontinuous Galerkin finite element method

    NARCIS (Netherlands)

    Ven, van der H.; Vegt, van der J.J.W.; Cockburn, B.; Karniadakis, G.E.; Shu, C.-W.

    2000-01-01

    This series contains monographs of lecture notes type, lecture course material, and high-quality proceedings on topics described by the term "computational science and engineering". This includes theoretical aspects of scientific computing such as mathematical modeling, optimization methods, discret

  16. Validation of an Improved Computer-Assisted Technique for Mining Free-Text Electronic Medical Records.

    Science.gov (United States)

    Duz, Marco; Marshall, John F; Parkin, Tim

    2017-06-29

    The use of electronic medical records (EMRs) offers opportunity for clinical epidemiological research. With large EMR databases, automated analysis processes are necessary but require thorough validation before they can be routinely used. The aim of this study was to validate a computer-assisted technique using commercially available content analysis software (SimStat-WordStat v.6 (SS/WS), Provalis Research) for mining free-text EMRs. The dataset used for the validation process included life-long EMRs from 335 patients (17,563 rows of data), selected at random from a larger dataset (141,543 patients, ~2.6 million rows of data) and obtained from 10 equine veterinary practices in the United Kingdom. The ability of the computer-assisted technique to detect rows of data (cases) of colic, renal failure, right dorsal colitis, and non-steroidal anti-inflammatory drug (NSAID) use in the population was compared with manual classification. The first step of the computer-assisted analysis process was the definition of inclusion dictionaries to identify cases, including terms identifying a condition of interest. Words in inclusion dictionaries were selected from the list of all words in the dataset obtained in SS/WS. The second step consisted of defining an exclusion dictionary, including combinations of words to remove cases erroneously classified by the inclusion dictionary alone. The third step was the definition of a reinclusion dictionary to reinclude cases that had been erroneously classified by the exclusion dictionary. Finally, cases obtained by the exclusion dictionary were removed from cases obtained by the inclusion dictionary, and cases from the reinclusion dictionary were subsequently reincluded using Rv3.0.2 (R Foundation for Statistical Computing, Vienna, Austria). Manual analysis was performed as a separate process by a single experienced clinician reading through the dataset once and classifying each row of data based on the interpretation of the free

  17. Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

    KAUST Repository

    Li, Jingrui

    2015-07-29

    The electronic properties of dye-sensitized semiconductor surfaces consisting of pery- lene chromophores chemisorbed on zinc oxide via different spacer-anchor groups, have been studied at the density-functional-theory level. The energy distributions of the donor states and the rates of photoinduced electron transfer from dye to surface are predicted. We evaluate in particular the impact of saturated versus unsaturated aliphatic spacer groups inserted between the perylene chromophore and the semiconductor as well as the influence of surface defects on the electron-injection rates.

  18. Contributions and future of electron flow computed tomography; Interet et avenir de la tomodensitometrie a faisceau d`electrons

    Energy Technology Data Exchange (ETDEWEB)

    Kirchgeorg, M. [Siemens AG, Erlangen (Germany); Plainfosse, M.C.; Hernigou, A. [Hopital Broussais, 75 - Paris (France)

    1994-12-01

    Mechanic computed tomography would probably never reach the acquisition brevity obtained by EBT. This machine is the best for exploration of cardiovascular diseases, and non cooperative patients, and for cine and flow studies. Moreover, there are never tube cooling delays or interruptions in any procedures. Its disadvantages are the price, the impossibility to tilt the gantry, and the computer which are to be improved. With ``Evolution``, Siemens proposes now improvements with the CVS mode and a computer release without increasing of the price. (authors). 1 ref., 12 figs.

  19. Monograph use at an academic health sciences library: the first three years of shelf life

    Science.gov (United States)

    Blecic, Deborah D.

    2000-01-01

    Objective: To study the circulation of monographs during the first three years of shelf life at an academic health sciences library. Method: A record was kept of monographs added to the circulating collection from mid-1994 to mid-1995. After three years, each monograph was located and the number of times it circulated during the first, second, and third year of shelf life determined by counting checkout stamps on the circulation slip. Results: Of the 1,958 monographs studied, 1,674 had complete data for the first three years of shelf life. Of those 1,674 titles, 81.48% circulated at least once. A total of 7,659 circulations were recorded; 38.69% occurred in the first year of shelf life, 32.37% in the second year, and 28.95% in the third year. The data did not fit the well-known 80/20 rule. Instead, approximately 38% of monographs accounted for 80% of circulation. A small percentage, 2.21%, of monographs accounted for a substantial percentage of circulation, 21.84%. Conclusions: A large percentage of the monographs circulated and use did not decline sharply with age within the first three years of shelf life, indicating a high demand for monographs at this academic health sciences library. These results, combined with the findings of earlier studies, suggested two possibilities. First, academic health sciences libraries might exhibit use of a higher percentage of monograph acquisitions than other types of libraries; or, second, a low monograph-to-user ratio might result in a higher percentage of monographs being used. Perhaps both factors contributed to the results found in this study. Further investigation would be needed to determine the extent to which library type and monograph-to-user ratio influenced monograph use. PMID:10783969

  20. Development of utility generic functional requirements for electronic work packages and computer-based procedures

    Energy Technology Data Exchange (ETDEWEB)

    Oxstrand, Johanna [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2017-06-01

    The Nuclear Electronic Work Packages - Enterprise Requirements (NEWPER) initiative is a step toward a vision of implementing an eWP framework that includes many types of eWPs. This will enable immediate paper-related cost savings in work management and provide a path to future labor efficiency gains through enhanced integration and process improvement in support of the Nuclear Promise (Nuclear Energy Institute 2016). The NEWPER initiative was organized by the Nuclear Information Technology Strategic Leadership (NITSL) group, which is an organization that brings together leaders from the nuclear utility industry and regulatory agencies to address issues involved with information technology used in nuclear-power utilities. NITSL strives to maintain awareness of industry information technology-related initiatives and events and communicates those events to its membership. NITSL and LWRS Program researchers have been coordinating activities, including joint organization of NEWPER-related meetings and report development. The main goal of the NEWPER initiative was to develop a set of utility generic functional requirements for eWP systems. This set of requirements will support each utility in their process of identifying plant-specific functional and non-functional requirements. The NEWPER initiative has 140 members where the largest group of members consists of 19 commercial U.S. nuclear utilities and eleven of the most prominent vendors of eWP solutions. Through the NEWPER initiative two sets of functional requirements were developed; functional requirements for electronic work packages and functional requirements for computer-based procedures. This paper will describe the development process as well as a summary of the requirements.

  1. Universal quantum computation with electron spins in quantum dots based on superpositions of spacetime paths and Coulomb blockade

    CERN Document Server

    Lin, C C Y; Wu, Y Z; Zhang, W M; Lin, Cyrus C.Y.; Soo, Chopin; Wu, Yin-Zhong; Zhang, Wei-Min

    2004-01-01

    Using electrostatic gates to control the electron positions, we present a new controlled-NOT gate based on quantum dots. The qubit states are chosen to be the spin states of an excess conductor electron in the quantum dot; and the main ingredients of our scheme are the superpositions of space-time paths of electrons and the effect of Coulomb blockade. All operations are performed only on individual quantum dots and are based on fundamental interactions. Without resorting to spin-spin terms or other assumed interactions, the scheme can be realized with a dedicated circuit and a necessary number of quantum dots. Gate fidelity of the quantum computation is also presented.

  2. Building an electronic book on the Internet: ``CSEP -- an interdisciplinary syllabus for teaching computational science at the graduate level``

    Energy Technology Data Exchange (ETDEWEB)

    Oliver, C.E.; Strayer, M.R. [Oak Ridge National Lab., TN (United States); Umar, V.M. [Vanderbilt Univ., Nashville, TN (United States)

    1994-12-31

    The Computational Science Education Project was initiated in September 1991, by the Department of Energy to develop a syllabus for teaching interdisciplinary computational science. CSEP has two major activities. The writing and maintenance of an electronic book (e-book) and educational outreach to the computational science communities through presentations at professional society meetings, journal articles, and by training educators. The interdisciplinary nature of the project is intended to contribute to national technological competitiveness by producing a body of graduates with the necessary skills to operate effectively in high performance computing environments. The educational outreach guides and supports instructors in developing computational science courses and curricula at their institutions. The CSEP e-book provides valuable teaching material around which educators have built. The outreach not only introduces new educators to CSEP, but also establishes a synergistic relationship between CSEP authors, reviewers and users.

  3. A structural lattice model for electronic textile: an experimental and computational study

    NARCIS (Netherlands)

    Verberne, C.W.; Van Os, K.; Luitjens, S.B.

    2011-01-01

    Electronic textiles combine textiles with the functionality of electronic applications.To understand the mechanical issues of reliability, mechanical failure and compatibility of these electronic textiles, research has to be performed that focusses on the interplay of the textile with the electronic

  4. Recent progress in computational electronics: disorder effects in nonequilibrium quantum transport

    Science.gov (United States)

    Guo, Hong

    2011-03-01

    Realistic nanoelectronic devices inevitably have some disorder which affect device operation. Unintentional impurities sit at unpredictable locations and any predicted quantum transport property should be averaged over the impurity configurations. Impurity atoms are also intentionally doped into device material where the average is also necessary. One may generate many impurity configurations, calculate all and average the results. Such a brute force approach is not practical for first principles analysis as it is computationally too costly. I shall present the theory of nonequilibrium vertex correction (NVC) where the configurational average is analytically done resulting to a NVC self-energy contributing to the nonequilibrium density matrix. NVC accounts for multiple impurity scattering at nonequilibrium. By integrating NVC with the density functional theory (DFT) and Keldysh nonequilibrium Green's functions (NEGF), nonequilibrium quantum transport in nanoelectronic systems having atomistic disorder can be carried out. By further integrating a recently proposed semi-local exchange potential that accurately determines band gaps, semiconductor nanoelectronics can now be analyzed from atomic first principles. Several examples will be presented including disorder scattering in Fe/MgO/Fe magnetic tunnel junction, electronic structure of In x Ga 1-x N with varying concentrations x for solar cells, and quantum transport properties of doped Si membrane. Work in collaboration with Youqi Ke and Ke Xia.

  5. Electron-beam computed tomography findings of left atrial appendage in patients with cardiogenic cerebral embolism

    Energy Technology Data Exchange (ETDEWEB)

    Okamoto, Makiko; Takahashi, Satoshi; Yonezawa, Hisashi [Iwate Medical Univ., Morioka (Japan). School of Medicine

    2002-04-01

    We studied electron-beam computed tomography (EBCT) findings in the left atrial appendage of 72 patients with cerebral embolism [27 in the acute phase (<48 hours) and 45 in the chronic phase], 9 cases with nonvalvular atrial fibrillation (NVAF) but without stroke, and 13 controls. EBCT was performed in the early (during injection of contrast medium), late-1 (5 min after injection), and-2 (10 min after injection) phases. In the acute phase patients, 41% showed filling defect (FD) in the early phase alone (FDE), 15% showed FD until late phase-1 (FDL-1), and 15% showed FD until late phase-2 (FDL-2). The chronic phase patients showed FDE in 33% of cases, FDL-1 in 8% and FDL-2 11%. Only FDE was observed in 44% in NVAF cases without stroke. No FDs were observed in controls. Flow velocity in the appendage measured by transesophageal echocardiography was 23{+-}10 cm/sec in 21 FDE cases, 14{+-}3 cm/sec in 3 FDL-1 cases, 29{+-}23 cm/sec in 4 FDL-2 cases, significantly lower in comparison with 58{+-}25 cm/s in the 23 cases with no FD. FDL-1 and -2 suggested severe stasis or presence of thrombus in the appendage, which indicated high risk of embolism slower the movement of MES through the sample volume. (author)

  6. Examination of Scanning Electron Microscope and Computed Tomography Images of PICA

    Science.gov (United States)

    Lawson, John W.; Stackpoole, Margaret M.; Shklover, Valery

    2010-01-01

    Micrographs of PICA (Phenolic Impregnated Carbon Ablator) taken using a Scanning Electron Microscope (SEM) and 3D images taken with a Computed Tomography (CT) system are examined. PICA is a carbon fiber based composite (Fiberform ) with a phenolic polymer matrix. The micrographs are taken at different surface depths and at different magnifications in a sample after arc jet testing and show different levels of oxidative removal of the charred matrix (Figs 1 though 13). CT scans, courtesy of Xradia, Inc. of Concord CA, were captured for samples of virgin PICA, charred PICA and raw Fiberform (Fig. 14). We use these images to calculate the thermal conductivity (TC) of these materials using correlation function (CF) methods. CF methods give a mathematical description of how one material is embedded in another and is thus ideally suited for modeling composites like PICA. We will evaluate how the TC of the materials changes as a function of surface depth. This work is in collaboration with ETH-Zurich, which has expertise in high temperature materials and TC modeling (including CF methods).

  7. Health behavior modification after electron beam computed tomography and physician consultation.

    Science.gov (United States)

    Schwartz, Jennifer; Allison, Mathew; Wright, C Michael

    2011-04-01

    This study aimed to determine whether participants reported altering health behaviors (physical activity, diet, and alcohol consumption) after seeing results from an electron-beam computed tomography (EBCT) scan for coronary artery calcium and reviewing these results with a physician. Clinicians attempt to motivate patients to control cardiovascular risk factors by adopting healthy behaviors and reducing harmful actions. Asymptomatic patients (N = 510) were evaluated by EBCT for the extent of coronary artery calcium. Information pertaining to demographics, health history, and lifestyle/health behaviors was obtained from each participant at the time of the EBCT scan. Patients were given their numerical calcium score, shown images of their coronary arteries, and counseled by a physician for lifestyle and medical risk modification based on their coronary artery calcium score. Approximately 6 years after the scan, participants completed a follow-up questionnaire related to lifestyle modifications. In multivariable analysis, the presence and extent of coronary artery calcium was significantly associated with beneficial health behavior modifications. Specifically, the greater a patient's coronary artery calcium score, the more likely they were to report increasing exercise (odds ratio = 1.34, P = 0.02), changing diet (odds ratio = 1.40, P < 0.01), and changing alcohol intake (odds ratio = 1.46, P = 0.05). This study suggests that seeing and being counseled on the presence and extent of coronary artery calcium is significantly associated with behavior change.

  8. A computer control system for the PNC high power cw electron linac. Concept and hardware

    Energy Technology Data Exchange (ETDEWEB)

    Emoto, T.; Hirano, K.; Takei, Hayanori; Nomura, Masahiro; Tani, S. [Power Reactor and Nuclear Fuel Development Corp., Oarai, Ibaraki (Japan). Oarai Engineering Center; Kato, Y.; Ishikawa, Y.

    1998-06-01

    Design and construction of a high power cw (Continuous Wave) electron linac for studying feasibility of nuclear waste transmutation was started in 1989 at PNC. The PNC accelerator (10 MeV, 20 mA average current, 4 ms pulse width, 50 Hz repetition) is dedicated machine for development of the high current acceleration technology in future need. The computer control system is responsible for accelerator control and supporting the experiment for high power operation. The feature of the system is the measurements of accelerator status simultaneously and modularity of software and hardware for easily implemented for modification or expansion. The high speed network (SCRAM Net {approx} 15 MB/s), Ethernet, and front end processors (Digital Signal Processor) were employed for the high speed data taking and control. The system was designed to be standard modules and software implemented man machine interface. Due to graphical-user-interface and object-oriented-programming, the software development environment is effortless programming and maintenance. (author)

  9. Hybrid Numerical Solvers for Massively Parallel Eigenvalue Computation and Their Benchmark with Electronic Structure Calculations

    CERN Document Server

    Imachi, Hiroto

    2015-01-01

    Optimally hybrid numerical solvers were constructed for massively parallel generalized eigenvalue problem (GEP).The strong scaling benchmark was carried out on the K computer and other supercomputers for electronic structure calculation problems in the matrix sizes of M = 10^4-10^6 with upto 105 cores. The procedure of GEP is decomposed into the two subprocedures of the reducer to the standard eigenvalue problem (SEP) and the solver of SEP. A hybrid solver is constructed, when a routine is chosen for each subprocedure from the three parallel solver libraries of ScaLAPACK, ELPA and EigenExa. The hybrid solvers with the two newer libraries, ELPA and EigenExa, give better benchmark results than the conventional ScaLAPACK library. The detailed analysis on the results implies that the reducer can be a bottleneck in next-generation (exa-scale) supercomputers, which indicates the guidance for future research. The code was developed as a middleware and a mini-application and will appear online.

  10. External cervical resorption: an analysis using cone beam and microfocus computed tomography and scanning electron microscopy.

    Science.gov (United States)

    Gunst, V; Mavridou, A; Huybrechts, B; Van Gorp, G; Bergmans, L; Lambrechts, P

    2013-09-01

    To provide a three-dimensional representation of external cervical resorption (ECR) with microscopy, stereo microscopy, cone beam computed tomography (CT), microfocus CT and scanning electron microscopy (SEM). External cervical resorption is an aggressive form of root resorption, leading to a loss of dental hard tissues. This is due to clastic action, activated by a damage of the covering cementum and stimulated probably by infection. Clinically, it is a challenging situation as it is characterized by a late symptomatology. This is due to the pericanalar protection from a resorption-resistant sheet, composed of pre-dentine and surrounding dentine. The clastic activity is often associated with an attempt to repair, seen by the formation of osteoid tissue. Cone beam CT is extremely useful in the diagnoses and treatment planning of ECR. SEM analyses provide a better insight into the activity of osteoclasts. The root canal is surrounded by a layer of dentine that is resistant to resorption. © 2013 International Endodontic Journal. Published by John Wiley & Sons Ltd.

  11. A comparison of echocardiographic and electron beam computed tomographic assessment of aortic valve area in patients with valvular aortic stenosis

    NARCIS (Netherlands)

    Piers, Lieuwe H.; Dikkers, Riksta; Tio, Rene A.; van den Berg, Maarten P.; Willems, Tineke P.; Zijlstra, Felix; Oudkerk, Matthijs

    2007-01-01

    The purpose of this study was to compare electron beam computed tomography (EBT) with transthoracic echocardiography (TTE) in determining aortic valve area (AVA). Thirty patients (9 females, 21 males) underwent a contrast-enhanced EBT scan (e-Speed, GE, San Francisco, CA, USA) and TTE within 17 +/-

  12. Substituent effects on the electron affinities and ionization energies of tria-, penta-, and heptafulvenes: a computational investigation

    DEFF Research Database (Denmark)

    Dahlstrand, Christian; Yamazaki, Kaoru; Kilså, Kristine

    2010-01-01

    The extent of substituent influence on the vertical electron affinities (EAs) and ionization energies (IEs) of 43 substituted tria-, penta-, and heptafulvenes was examined computationally at the OVGF/6-311G(d)//B3LYP/6-311G(d) level of theory and compared with those of tetracyanoquinodimethane (T...

  13. A Computer-Based, Interactive Videodisc Job Aid and Expert System for Electron Beam Lithography Integration and Diagnostic Procedures.

    Science.gov (United States)

    Stevenson, Kimberly

    This master's thesis describes the development of an expert system and interactive videodisc computer-based instructional job aid used for assisting in the integration of electron beam lithography devices. Comparable to all comprehensive training, expert system and job aid development require a criterion-referenced systems approach treatment to…

  14. ‘The Returned’: on the future of monographic books

    Directory of Open Access Journals (Sweden)

    Mercedes Bunz

    2014-04-01

    Full Text Available This article evaluates the current state of academic book publishing based on the findings of the Hybrid Publishing Lab's business model research. With students relying more and more on Google and Wikipedia, the role of books within today's university studies is a difficult one. From the perspective of publishers, open access (OA embracing the digital is seen as one potential way to bridge this gap between online search engines and traditional monographs. To illustrate this further, the article delivers an overview of its findings, which highlight changes in academic publishing: publishers have switched their emphasis from delivering a product to creating a service, whereby the author rather than the reader becomes their most focused-on customer. Research frameworks, funding and conventions about academic careers, however, often still need to adjust to this new development. If these frameworks acknowledge and foster OA publishing, and new experiments with collaborative book productions flourish, the monograph will have a future.

  15. Electronic Computer and Switching Systems Career Ladder AFSC 305X4.

    Science.gov (United States)

    1984-06-01

    with 47 of those tasks having a TE rating of 3.58 or higher. Several of these tasks are covered in the electronics principles blocks of the POI which...additional source of information for 305X4 training managers is the recently completed study of electronic fundamental- required. The electronics principles inventory...EPI) is a knowledge-based job inventory which identifies the range of electronics principles personnel need to perform electronics- oriented

  16. Monograph on propagation of sound waves in curved ducts

    Science.gov (United States)

    Rostafinski, Wojciech

    1991-01-01

    After reviewing and evaluating the existing material on sound propagation in curved ducts without flow, it seems strange that, except for Lord Rayleigh in 1878, no book on acoustics has treated the case of wave motion in bends. This monograph reviews the available analytical and experimental material, nearly 30 papers published on this subject so far, and concisely summarizes what has been learned about the motion of sound in hard-wall and acoustically lined cylindrical bends.

  17. Circulation of core collection monographs in an academic medical library.

    Science.gov (United States)

    Schmidt, C M; Eckerman, N L

    2001-04-01

    Academic medical librarians responsible for monograph acquisition face a challenging task. From the plethora of medical monographs published each year, academic medical librarians must select those most useful to their patrons. Unfortunately, none of the selection tools available to medical librarians are specifically intended to assist academic librarians with medical monograph selection. The few short core collection lists that are available are intended for use in the small hospital or internal medicine department library. As these are the only selection tools available, however, many academic medical librarians spend considerable time reviewing these collection lists and place heavy emphasis on the acquisition of listed books. The study reported here was initiated to determine whether the circulation of listed books in an academic library justified the emphasis placed on the acquisition of these books. Circulation statistics for "listed" and "nonlisted" books in the hematology (WH) section of Indiana University School of Medicine's Ruth Lilly Medical Library were studied. The average circulation figures for listed books were nearly two times as high as the corresponding figures for the WH books in general. These data support the policies of those academic medical libraries that place a high priority on collection of listed books.

  18. Experience of a monographic tuberculosis unit: the first 500 cases.

    Science.gov (United States)

    González-Moreno, Juan; García-Gasalla, Mercedes; Cifuentes Luna, Carmen; Mir Villadrich, Isabel; Pareja Bezares, Antonio; Navarro Fernández, Verónica; Serrano Bujalance, Araceli; Pérez Seco, M Cruz; Payeras Cifre, Antonio

    2013-10-01

    Tuberculosis (TB) remains a highly prevalent and potentially severe disease. However, since 2002 the annual incidence has been decreasing both worldwide and in Spain, where the incidence varies widely between regions. The main objective of this study is to describe the experience of a monographic TB unit in a second level hospital. A descriptive study was carried out which included all cases of TB diagnosed in a monographic unit of a secondary hospital between 2003 and 2011. Demographic, clinical, epidemiological and microbiological data were recorded. We analyzed 500 TB cases and found an increasing annual incidence in all subgroups, including native and immigrant populations. Most cases (63.8%) were male, with a median age of 36 years (range 8 months-90 years). In total, 39.8% of patients were foreign born. Coinfection with human immunodeficiency virus was found in 11% of cases. The pulmonary form was most frequently diagnosed (63.8%). Overall mortality was 5.8% with no significant differences between groups (including foreign born and human immunodeficiency virus positive patients). Although TB incidence is globally decreasing, in our study we found an increasing number of cases in recent years in all subgroups, which can be explained by this being a monographic unit with an intensive contact tracing program. Copyright © 2012 SEPAR. Published by Elsevier Espana. All rights reserved.

  19. NTP monograph on health effects of low-level lead.

    Science.gov (United States)

    2012-06-01

    Although reductions in lead (Pb) exposure for the U.S. population have resulted in lower blood Pb levels over time, epidemiological studies continue to provide evidence of health effects at lower and lower blood Pb levels. Low-level Pb was selected for evaluation by the National Toxicology Program (NTP) because of (1) the availability of a large number of epidemiological studies of Pb, (2) a nomination by the National Institute for Occupational Safety and Health for an assessment of Pb at lower levels of exposure, and (3) public concern for effects of Pb in children and adults. This evaluation summarizes the evidence in humans and presents conclusions on health effects in children and adults associated with low-level Pb exposure as indicated by less than 10 micrograms of Pb per deciliter of blood (Monograph on Health Effects of Low-Level Lead. The document and appendices are available at http://ntp.niehs.nih.gov/go/evals. This document provides background on Pb exposure and includes a review of the primary epidemiological literature for evidence that low-level Pb is associated with neurological, immunological, cardiovascular, renal, and/or reproductive and developmental effects. The NTP Monograph presents specific conclusions for each health effect area. Overall, the NTP concludes that there is sufficient evidence that blood Pb levels Monograph on November 17-18, 2011 (http://ntp.niehs.nih.gov/go/37090.

  20. Monograph of Keçiören Municipality

    Directory of Open Access Journals (Sweden)

    Savaş Zafer Şahin

    2015-12-01

    Full Text Available In Turkey, urban administration can be defined from a judicial perspective as the bundle of powers vested in municipalities. It is known that throughout republican history, municipalities, using these powers, have differentiated themselves via their own internal dynamics in parallel to the evolution of public policy and changes in legislation. Yet, it is obvious that there are important gaps in understanding this differentiation taking into consideration the structural conditions of individual municipalities. In particular, in order to thoroughly understand municipalities, it is important to consider periodical pictures of how each municipality has been affected by waves of decentralization and centralization experienced over the last thirty years. In this respect, this monograph, using the same monographic approach developed for the Çankaya Municipality, provides a picture of the existing situation of Ankara’s Keçiören Municipality and presents related problems and potential. This monograph, based on qualitative and quantitative research, presents a holistic evaluation of Keçiören Municipality in terms of its external environment, provision of services, decision-making processes, use of technology and communications.

  1. Nicholas Metropolis Award for Outstanding Doctoral Thesis Work in Computational Physics Talk: Understanding Nano-scale Electronic Systems via Large-scale Computation

    Science.gov (United States)

    Cao, Chao

    2009-03-01

    Nano-scale physical phenomena and processes, especially those in electronics, have drawn great attention in the past decade. Experiments have shown that electronic and transport properties of functionalized carbon nanotubes are sensitive to adsorption of gas molecules such as H2, NO2, and NH3. Similar measurements have also been performed to study adsorption of proteins on other semiconductor nano-wires. These experiments suggest that nano-scale systems can be useful for making future chemical and biological sensors. Aiming to understand the physical mechanisms underlying and governing property changes at nano-scale, we start off by investigating, via first-principles method, the electronic structure of Pd-CNT before and after hydrogen adsorption, and continue with coherent electronic transport using non-equilibrium Green’s function techniques combined with density functional theory. Once our results are fully analyzed they can be used to interpret and understand experimental data, with a few difficult issues to be addressed. Finally, we discuss a newly developed multi-scale computing architecture, OPAL, that coordinates simultaneous execution of multiple codes. Inspired by the capabilities of this computing framework, we present a scenario of future modeling and simulation of multi-scale, multi-physical processes.

  2. Electron Beam Melting and Refining of Metals: Computational Modeling and Optimization

    National Research Council Canada - National Science Library

    Katia Vutova; Veliko Donchev

    2013-01-01

    ..., instrument engineering, electronics, etc. A time-dependent 3D axis-symmetrical heat model for simulation of thermal transfer in metal ingots solidified in a water-cooled crucible at electron beam melting and refining (EBMR) is developed...

  3. Functional imaging with electron-beam computed tompgraphy; Funktionsuntersuchungen des Herzens mit der Elektronenstrahltomographie

    Energy Technology Data Exchange (ETDEWEB)

    Becker, A.; Knez, A.; Haberl, R.; Steinbeck, G. [Medizinische Klinik 1, Klinikum Grosshadern, Muenchen Univ. (Germany); Becker, C.; Bruening, R.; Reiser, M. [Inst. fuer Radiologische Diagnostik, Klinikum Grosshadern, Muenchen Univ. (Germany)

    1998-12-01

    Purpose: Electron-beam computed tomography (EBCT) enables examinations with a very short acquisition time of 50 ms and thus permits cardiac imaging without motion artifacts. Utilizing eight detector rings simultaneous image acquisition in up to eight levels and complete imaging of the whole heart is possible. In studies, functional imaging with EBCT was compared to our angiocardiography, echocardiography, radionuclide, ventriculography and magnetic resonance tomography. Results: A very high correlation between EBCT and direct determination of right and left ventricle (r=0.98 and r=0.99) was demonstrated. Compared to echocardiography, angiocardiography and radionuclide ventriculography, assessment of ventricular function was more precise and more reliable. Discussion: EBCT allows the exact and reliable determination of left and right ventricular function. Also precise assessment of myocardial mass is possible. However, the high radiation exposure and diagnostic effort have to be considered. (orig./AJ) [Deutsch] Zielsetzung: Die Elektronenstrahltomographie ermoeglicht Aufnahmen mit einer aeusserst kurzen Akquisitionszeit von 50 ms. Dadurch erfolgt die artefaktfreie Abbildung des Herzens. Zudem ist mit 2 Detektorringen die simultane Bildakquisition in bis zu 8 Schichten und damit die vollstaendige Abbildung des Herzens moeglich. Wir haben die EBCT mit Angiokardiographie, Echokardiographie, Radionuklidventrikulographie und Magnetresonanztomographie zur Beurteilung von Ventrikelgroesse, Pumpfunktion und Myokardmasse verglichen. Ergebnisse: Es zeigte sich eine sehr gute Korrelation der EBCT mit der direkten Bestimmung der rechten und linken Ventrikelgroesse (r=0,98 und r=0,99). Im Vergleich zu Echokardiographie, Angiokardiographie und Radionuklidventrikulographie ermoeglichte die EBCT eine genauere und zuverlaessigere Bestimmung der ventrikulaeren Funktion. Diskussion: Mit der EBCT kann die rechts- und linksventrikulaere Funktion exakt und zuverlaessig beurteilt werden

  4. In vitro atherosclerotic plaque and calcium quantitation by intravascular ultrasound and electron-beam computed tomography.

    Science.gov (United States)

    Gutfinger, D E; Leung, C Y; Hiro, T; Maheswaran, B; Nakamura, S; Detrano, R; Kang, X; Tang, W; Tobis, J M

    1996-05-01

    The purpose of this investigation was to compare the accuracy of intravascular ultrasound (IVUS) and electron-beam computed tomography (EBCT) in quantitating human atherosclerotic plaque and calcium. In experiment 1, 12 human atherosclerotic arterial segments were obtained at autopsy and imaged by using IVUS and EBCT. The plaque from each arterial segment was dissected and a volume measurement of the dissected plaque was obtained by water displacement. The plaque from each arterial segment was ashed at 700 degrees F, and the weight of the remaining ashes was used as an estimate of the calcium mass. In experiment II, 11 calcified arterial segments were obtained at autopsy and imaged by using IVUS at one site along the artery. A corresponding histologic cross section stained with Masson's trichrome was prepared. In experiment I, the mean plaque volume measured by water displacement was 165.3 +/- 118.4 microliters. The mean plaque volume calculated by IVUS was 166.1 +/- 114.4 microliters and correlated closely with that by water displacement (r = 0.98, p volume by IVUS was 18.6 +/- 11.2 microliters and correlated linearly with the calcium mass by ashing (r = 0.87, p volume as well as the cross-sectional area and volume of intralesional calcium, especially if the calcium is localized at the base of the plaque. IVUS underestimates the amount of calcium present because of signal drop-off when the calcium is too thick for the ultrasound to completely penetrate. In comparison, EBCT accurately quantitates calcium mass regardless of the intralesional calcium morphologic characteristics; however, EBCT does not accurately quantitate plaque volume and will miss noncalcified atherosclerotic lesions.

  5. Computational methods and destruction of the Fermi liquid in systems of correlated lattice electrons

    Science.gov (United States)

    Tremblay, A.-M. S.

    2004-03-01

    One of the most striking phenonema observed in the normal state of high-temperature superconductors is the replacement of Landau quasiparticles by a pseudogap in specific regions of the Brillouin zone. It is believed that this phenomenon can be described by the Hubbard Hamiltonian, that models electrons moving on a lattice and interacting through a short-range potential. Because of the theoretical difficulties involved in the solution of the Hubbard model, computational methods have played a key role in proving that the pseudogap phenomenon is indeed a property of the Hubbard model. In so doing, they also allowed physical understanding of the phenomenon. In this talk, the contributions of Cluster Perturbation Theory [1] and auxiliary field Quantum Monte Carlo will be the main focus. At strong coupling, the pseudogap phenomenon will be contrasted with the Mott gap. [2] At weak to intermediate coupling, the importance of antiferromagnetic fluctuations will be demonstrated through a combination of Quantum Monte Carlo and Two-Particle Self-Consistent calculations.[3] More generally, the strengths and limitations of different methods will be discussed along with the role of numerical solutions as benchmarks for non-perturbative approaches. I will also make a few remarks on the Beowulf cluster used for these calculations. Work done in collaboration with D. Sénéchal, B. Kyung and V. Hankevych. [1] D. Sénéchal et al. Phys. Rev. Lett. 84, 522 (2000); Phys. Rev. B 66, 075129 (2002). [2] D. Sénéchal et al. cond-mat/0308625. [3] B. Kyung et al. Phys. Rev. B 68, 174502/1-5 (2003); S. Moukouri, et al. Phys. Rev. B 61, 7887 (2000).

  6. Modeling and computations of the intramolecular electron transfer process in the two-heme protein cytochrome c4

    DEFF Research Database (Denmark)

    Natzmutdinov, Renat R.; Bronshtein, Michael D.; Zinkicheva, Tamara T.

    2012-01-01

    The di-heme protein Pseudomonas stutzeri cytochrome c4 (cyt c4) has emerged as a useful model for studying long-range protein electron transfer (ET). Recent experimental observations have shown a dramatically different pattern of intramolecular ET between the two heme groups in different local...... performed computational modeling of the intramolecular ET process by a combination of density functional theory (DFT) and quantum mechanical charge transfer theory to disclose reasons for this difference. We first address the electronic structures of the model heme core with histidine and methionine axial...... force were determined using dielectric continuum models. We then calculated the electronic transmission coefficient of the intramolecular ET rate using perturbation theory combined with the electronic wave functions determined by the DFT calculations for different heme group orientations and Fe...

  7. Multiscale modeling and computation of nano-electronic transistors and transmembrane proton channels

    Science.gov (United States)

    Chen, Duan

    The miniaturization of nano-scale electronic transistors, such as metal oxide semiconductor field effect transistors (MOSFETs), has given rise to a pressing demand in the new theoretical understanding and practical tactic for dealing with quantum mechanical effects in integrated circuits. In biology, proton dynamics and transport across membrane proteins are of paramount importance to the normal function of living cells. Similar physical characteristics are behind the two subjects, and model simulations share common mathematical interests/challenges. In this thesis work, multiscale and multiphysical models are proposed to study the mechanisms of nanotransistors and proton transport in transmembrane at the atomic level. For nano-electronic transistors, we introduce a unified two-scale energy functional to describe the electrons and the continuum electrostatic potential. This framework enables us to put microscopic and macroscopic descriptions on an equal footing at nano-scale. Additionally, this model includes layered structures and random doping effect of nano-transistors. For transmembrane proton channels, we describe proton dynamics quantum mechanically via a density functional approach while implicitly treat numerous solvent molecules as a dielectric continuum. The densities of all other ions in the solvent are assumed to obey the Boltzmann distribution. The impact of protein molecular structure and its charge polarization on the proton transport is considered in atomic details. We formulate a total free energy functional to include kinetic and potential energies of protons, as well as electrostatic energy of all other ions on an equal footing. For both nano-transistors and proton channels systems, the variational principle is employed to derive nonlinear governing equations. The Poisson-Kohn-Sham equations are derived for nano-transistors while the generalized Poisson-Boltzmann equation and Kohn-Sham equation are obtained for proton channels. Related numerical

  8. The Impacts of Attitudes and Engagement on Electronic Word of Mouth (eWOM) of Mobile Sensor Computing Applications

    Science.gov (United States)

    Zhao, Yu; Liu, Yide; Lai, Ivan K. W.; Zhang, Hongfeng; Zhang, Yi

    2016-01-01

    As one of the latest revolutions in networking technology, social networks allow users to keep connected and exchange information. Driven by the rapid wireless technology development and diffusion of mobile devices, social networks experienced a tremendous change based on mobile sensor computing. More and more mobile sensor network applications have appeared with the emergence of a huge amount of users. Therefore, an in-depth discussion on the human–computer interaction (HCI) issues of mobile sensor computing is required. The target of this study is to extend the discussions on HCI by examining the relationships of users’ compound attitudes (i.e., affective attitudes, cognitive attitude), engagement and electronic word of mouth (eWOM) behaviors in the context of mobile sensor computing. A conceptual model is developed, based on which, 313 valid questionnaires are collected. The research discusses the level of impact on the eWOM of mobile sensor computing by considering user-technology issues, including the compound attitude and engagement, which can bring valuable discussions on the HCI of mobile sensor computing in further study. Besides, we find that user engagement plays a mediating role between the user’s compound attitudes and eWOM. The research result can also help the mobile sensor computing industry to develop effective strategies and build strong consumer user—product (brand) relationships. PMID:26999155

  9. The Impacts of Attitudes and Engagement on Electronic Word of Mouth (eWOM of Mobile Sensor Computing Applications

    Directory of Open Access Journals (Sweden)

    Yu Zhao

    2016-03-01

    Full Text Available As one of the latest revolutions in networking technology, social networks allow users to keep connected and exchange information. Driven by the rapid wireless technology development and diffusion of mobile devices, social networks experienced a tremendous change based on mobile sensor computing. More and more mobile sensor network applications have appeared with the emergence of a huge amount of users. Therefore, an in-depth discussion on the human–computer interaction (HCI issues of mobile sensor computing is required. The target of this study is to extend the discussions on HCI by examining the relationships of users’ compound attitudes (i.e., affective attitudes, cognitive attitude, engagement and electronic word of mouth (eWOM behaviors in the context of mobile sensor computing. A conceptual model is developed, based on which, 313 valid questionnaires are collected. The research discusses the level of impact on the eWOM of mobile sensor computing by considering user-technology issues, including the compound attitude and engagement, which can bring valuable discussions on the HCI of mobile sensor computing in further study. Besides, we find that user engagement plays a mediating role between the user’s compound attitudes and eWOM. The research result can also help the mobile sensor computing industry to develop effective strategies and build strong consumer user—product (brand relationships.

  10. The Impacts of Attitudes and Engagement on Electronic Word of Mouth (eWOM) of Mobile Sensor Computing Applications.

    Science.gov (United States)

    Zhao, Yu; Liu, Yide; Lai, Ivan K W; Zhang, Hongfeng; Zhang, Yi

    2016-03-18

    As one of the latest revolutions in networking technology, social networks allow users to keep connected and exchange information. Driven by the rapid wireless technology development and diffusion of mobile devices, social networks experienced a tremendous change based on mobile sensor computing. More and more mobile sensor network applications have appeared with the emergence of a huge amount of users. Therefore, an in-depth discussion on the human-computer interaction (HCI) issues of mobile sensor computing is required. The target of this study is to extend the discussions on HCI by examining the relationships of users' compound attitudes (i.e., affective attitudes, cognitive attitude), engagement and electronic word of mouth (eWOM) behaviors in the context of mobile sensor computing. A conceptual model is developed, based on which, 313 valid questionnaires are collected. The research discusses the level of impact on the eWOM of mobile sensor computing by considering user-technology issues, including the compound attitude and engagement, which can bring valuable discussions on the HCI of mobile sensor computing in further study. Besides, we find that user engagement plays a mediating role between the user's compound attitudes and eWOM. The research result can also help the mobile sensor computing industry to develop effective strategies and build strong consumer user-product (brand) relationships.

  11. {sup 99m}Tc Auger electrons - Analysis on the effects of low absorbed doses by computational methods

    Energy Technology Data Exchange (ETDEWEB)

    Tavares, Adriana Alexandre S., E-mail: adriana_tavares@msn.co [Faculdade de Engenharia da Universidade do Porto (FEUP), Rua Dr. Roberto Frias, S/N, 4200-465 Porto (Portugal); Tavares, Joao Manuel R.S., E-mail: tavares@fe.up.p [Faculdade de Engenharia da Universidade do Porto (FEUP), Rua Dr. Roberto Frias, S/N, 4200-465 Porto (Portugal)

    2011-03-15

    We describe here the use of computational methods for evaluation of the low dose effects on human fibroblasts after irradiation with Technetium-99m ({sup 99m}Tc) Auger electrons. The results suggest a parabolic relationship between the irradiation of fibroblasts with {sup 99m}Tc Auger electrons and the total absorbed dose. Additionally, the results on very low absorbed doses may be explained by the bystander effect, which has been implicated on the cell's effects at low doses. Further in vitro evaluation will be worthwhile to clarify these findings.

  12. Research on Computer Aided Design (CAD) Technique and Novel Pattern for Electronic Architectural Drawing and Perspective

    Institute of Scientific and Technical Information of China (English)

    Tian XiJiang

    2015-01-01

    With the progress of computer technology, CAD technique is urgent needed. In this paper, we conduct numerical and theoretical analysis and research on computer aided design technique and novel pattern for electronic architectural drawing and perspective. AUTOCAD drawing soRware because of its versatility and easy entry, in engineering has broad user base, but also because of the basis of general drawing software, often cannot directly use of the existing order efficiently complete professional drawing. We modify the current pattern and introduce our proposed pattern for advancement. The experiment proves the effectiveness of the pattern. In addition, we will conduct more insightful research in the future to nolish the current anoroach.

  13. Computational algorithms for analysis of data from thin-film thermoresistors on a radio-electronic printed circuit board

    Science.gov (United States)

    Korneeva, Anna; Shaydurov, Vladimir

    2016-08-01

    In the paper, the data analysis is considered for thin-film thermoresistors coated on to a radio-electronic printed circuit board to determine possible zones of its overheating. A mathematical model consists in an underdetermined system of linear algebraic equations with an infinite set of solutions. For computing a more real solution, two additional conditions are used: the smoothness of a solution and the positiveness of an increase of temperature during overheating. Computational experiments demonstrate that an overheating zone is determined exactly with a tolerable accuracy of temperature in it.

  14. Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene

    Directory of Open Access Journals (Sweden)

    Nicole Creange

    2015-01-01

    Full Text Available We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simulate the electronic band structure and show the effects of impurity doping (0–3.91% in graphene on the electron density, refractive index, optical conductivity, and extinction coefficient for each doping percentage. Here, gallium atoms are placed randomly (using a 5-point average throughout a 128-atom sheet of graphene. These calculations demonstrate the effects of hole doping due to direct atomic substitution, where it is found that a disruption in the electronic structure and electron density for small doping levels is due to impurity scattering of the electrons. However, the system continues to produce metallic or semimetallic behavior with increasing doping levels. These calculations are compared to a purely theoretical 100% Ga sheet for comparison of conductivity. Furthermore, we examine the change in the electronic band structure, where the introduction of gallium electronic bands produces a shift in the electron bands and dissolves the characteristic Dirac cone within graphene, which leads to better electron mobility.

  15. Computer-Aided Treatment Design of a Distal Upper Extremity Soft Tissue Tumor with Electron Beam Radiotherapy

    Energy Technology Data Exchange (ETDEWEB)

    Li, Chun; Crawford, Susan; Mundt, A.J.; Vijayakumar, S.

    2015-01-15

    We present here a novel approach for the planning and treatment of a distal upper extremity soft tissue tumor. Utilizing computed tomography (CT) based electron dose calculations, a customized compensating wax bolus was designed in order to deliver sufficient dose coverage to the tumor volume while sparing the draining lymphatics of the patient’s hand and digits. A clinical case is presented as well as the design and construction of the compensator. Outcome and clinical implications are discussed.

  16. Higher Education in the Republic of Moldova. Monographs on Higher Education.

    Science.gov (United States)

    Tiron, Stefan; Arion, Valentin; Paiu, Mihai; Scalini, Vitalie; Stan, Victor

    This monograph parallels others in the "Monographs" series, allowing easy comparisons among the higher education systems of Europe. The volume describes the development of the higher education system in the Republic of Moldava and analyzes its legislative framework and administrative structures. It outlines steps on the academic career ladder and…

  17. J. W. Gitt: The Cold War's "Voice in the Wilderness." Journalism Monographs Number Ninety-One.

    Science.gov (United States)

    Hamilton, Mary Allienne

    This journalism monograph deals with Josiah W. Gitt and his newspaper, "The Gazette and Daily," which existed from 1915 to 1970 and was referred to as "the voice in the wilderness" because of its stand on controversial issues. The monograph discusses the "Gazette and Daily," its views, Gitt's employees, the…

  18. The Caribbean News Agency: Third World Model. Journalism Monographs Number 71.

    Science.gov (United States)

    Cuthbert, Marlene

    This monograph is a history of the Caribbean News Agency (CANA), which is jointly owned by private and public mass media of its region and independent of both governments and foreign news agencies. It is proposed that CANA may provide a unique model of an independent, regional third-world news agency. Sections of the monograph examine (1) CANA's…

  19. Use of High Throughput Screening Data in IARC Monograph Evaluations (SOT)

    Science.gov (United States)

    Purpose: Evaluation of carcinogenic mechanisms serves a critical role in IARC monograph evaluations, and can lead to “upgrade” or “downgrade” of the carcinogenicity conclusions based on human and animal evidence alone. Three recent IARC monograph Working Groups (110, 112, and 11...

  20. Electronic Reference Works and Library Budgeting Dilemma

    Science.gov (United States)

    Lawal, Ibironke O.

    2007-01-01

    The number of electronic resources has climbed up steadily in recent times. Some of these e-resources are reference sources, mostly in Science, Technology and Medicine (STM), which publishers convert to electronic for obvious reasons. The library budgets for materials usually have two main lines, budget for one time purchase (monographs) and…

  1. Developing Collaborative Electronic Portfolios for Preservice Teachers in Computer Mediated Learning.

    Science.gov (United States)

    Bull, Kay S.; Montgomery, Diane; Overton, Robert; Kimball, Sarah

    Portfolios provide a means to represent excellence and variety in the work of one preparing to be a teacher. This paper reviews the implementation of portfolios with preservice teachers and describes appropriate electronic artifacts for inclusion in an electronic portfolio. Teaching portfolios are typically composed of artifacts, reproductions,…

  2. The Electronic Mirror: Human-Computer Interaction and Change in Self-Appraisals.

    Science.gov (United States)

    De Laere, Kevin H.; Lundgren, David C.; Howe, Steven R.

    1998-01-01

    Compares humanlike versus machinelike interactional styles of computer interfaces, testing hypotheses that evaluative feedback conveyed through a humanlike interface will have greater impact on individuals' self-appraisals. Reflected appraisals were more influenced by computer feedback than were self-appraisals. Humanlike and machinelike interface…

  3. An initio computation of electron affinities of substituted benzalacetophenones (chalcones): a new approach to substituent effects in organic electrochemistry

    Energy Technology Data Exchange (ETDEWEB)

    Hicks, L.D.; Fry, A.J.; Kurzweil, V.C. [Wesleyan University, Middletown, CT (United States). Chemistry Dept.

    2004-12-15

    The electron affinities (EAs) of a training set of 29 monosubstituted benzalacetophenones (chalcones) were computed at the ab initio density functional B3LYP/6-31G level of theory. The EAs and experimental reduction potentials of the training set are highly linearly correlated (correlation coefficient of 0.969 and standard deviation of 10.8 mV). An additional 72 di-, tri-, and tetrasubstituted chalcones were then synthesized. Their reduction potentials were predicted from computed EAs using the linear correlation derived from the training set. Agreement between the experimental and computed reduction potentials is remarkably good, with a standard deviation of less than 22 mV for this very large set of substances whose potentials extend over a range of almost 700 mV. (author)

  4. Ab initio computation of electron affinities of substituted benzalacetophenones (chalcones): a new approach to substituent effects in organic electrochemistry

    Energy Technology Data Exchange (ETDEWEB)

    Hicks, L.D.; Fry, A.J.; Kurzweil, V.C. [Wesleyan Univ., Middletown, CT (United States). Hall-Atwater Lab.

    2004-12-15

    The electron affinities (EAs) of a training set of 29 monosubstituted benzalacetophenones (chalcones) were computed at the ab initio density functional B3LYP/6-31G* level of theory. The EAs and experimental reduction potentials of the training set are highly linearly correlated (correlation coefficient of 0.969 and standard deviation of 10.8 mV). An additional 72 di-, tri-, and tetrasubstituted chalcones were then synthesized. Their reduction potentials were predicted from computed EAs using the linear correlation derived from the training set. Agreement between the experimental and computed reduction potentials is remarkably good, with a standard deviation of less than 22 mV for this very large set of substances whose potentials extend over a range of almost 700 mV. (Author)

  5. EMRlog method for computer security for electronic medical records with logic and data mining.

    Science.gov (United States)

    Martínez Monterrubio, Sergio Mauricio; Frausto Solis, Juan; Monroy Borja, Raúl

    2015-01-01

    The proper functioning of a hospital computer system is an arduous work for managers and staff. However, inconsistent policies are frequent and can produce enormous problems, such as stolen information, frequent failures, and loss of the entire or part of the hospital data. This paper presents a new method named EMRlog for computer security systems in hospitals. EMRlog is focused on two kinds of security policies: directive and implemented policies. Security policies are applied to computer systems that handle huge amounts of information such as databases, applications, and medical records. Firstly, a syntactic verification step is applied by using predicate logic. Then data mining techniques are used to detect which security policies have really been implemented by the computer systems staff. Subsequently, consistency is verified in both kinds of policies; in addition these subsets are contrasted and validated. This is performed by an automatic theorem prover. Thus, many kinds of vulnerabilities can be removed for achieving a safer computer system.

  6. EMRlog Method for Computer Security for Electronic Medical Records with Logic and Data Mining

    Directory of Open Access Journals (Sweden)

    Sergio Mauricio Martínez Monterrubio

    2015-01-01

    Full Text Available The proper functioning of a hospital computer system is an arduous work for managers and staff. However, inconsistent policies are frequent and can produce enormous problems, such as stolen information, frequent failures, and loss of the entire or part of the hospital data. This paper presents a new method named EMRlog for computer security systems in hospitals. EMRlog is focused on two kinds of security policies: directive and implemented policies. Security policies are applied to computer systems that handle huge amounts of information such as databases, applications, and medical records. Firstly, a syntactic verification step is applied by using predicate logic. Then data mining techniques are used to detect which security policies have really been implemented by the computer systems staff. Subsequently, consistency is verified in both kinds of policies; in addition these subsets are contrasted and validated. This is performed by an automatic theorem prover. Thus, many kinds of vulnerabilities can be removed for achieving a safer computer system.

  7. EMRlog Method for Computer Security for Electronic Medical Records with Logic and Data Mining

    Science.gov (United States)

    Frausto Solis, Juan; Monroy Borja, Raúl

    2015-01-01

    The proper functioning of a hospital computer system is an arduous work for managers and staff. However, inconsistent policies are frequent and can produce enormous problems, such as stolen information, frequent failures, and loss of the entire or part of the hospital data. This paper presents a new method named EMRlog for computer security systems in hospitals. EMRlog is focused on two kinds of security policies: directive and implemented policies. Security policies are applied to computer systems that handle huge amounts of information such as databases, applications, and medical records. Firstly, a syntactic verification step is applied by using predicate logic. Then data mining techniques are used to detect which security policies have really been implemented by the computer systems staff. Subsequently, consistency is verified in both kinds of policies; in addition these subsets are contrasted and validated. This is performed by an automatic theorem prover. Thus, many kinds of vulnerabilities can be removed for achieving a safer computer system. PMID:26495300

  8. 76 FR 61704 - Availability of Draft NTP Monograph on the Health Effects of Low-Level Lead; Request for Comments...

    Science.gov (United States)

    2011-10-05

    ... HUMAN SERVICES Availability of Draft NTP Monograph on the Health Effects of Low- Level Lead; Request for Comments; Announcement of a Panel Meeting to Peer Review Draft Monograph AGENCY: Division of the National... of Health. ACTION: Availability of Draft NTP Monograph; Request for Comments; Announcement of a Peer...

  9. 76 FR 55391 - Notice of Postponement of Release of Draft NTP Monograph on Potential Developmental Effects of...

    Science.gov (United States)

    2011-09-07

    ... HUMAN SERVICES Notice of Postponement of Release of Draft NTP Monograph on Potential Developmental Effects of Cancer Chemotherapy During Pregnancy and Panel Meeting To Peer Review Draft Monograph AGENCY... (NIEHS), National Institutes of Health. ACTION: Notice of postponement of draft NTP monograph and peer...

  10. 78 FR 67371 - Draft Report on Carcinogens Monographs for ortho-Toluidine and Pentachlorophenol and By-products...

    Science.gov (United States)

    2013-11-12

    ... HUMAN SERVICES National Institutes of Health Draft Report on Carcinogens Monographs for ortho-Toluidine... Report on Carcinogens (RoC) Monographs for ortho-Toluidine and Pentachlorophenol and By-products of its... a.m. until adjournment, approximately 11:30 a.m. Document Availability: Draft monographs...

  11. 78 FR 51733 - Draft Report on Carcinogens Monographs for ortho-Toluidine and Pentachlorophenol and By-Products...

    Science.gov (United States)

    2013-08-21

    ... HUMAN SERVICES National Institutes of Health Draft Report on Carcinogens Monographs for ortho-Toluidine... Carcinogens (RoC) Monographs for ortho-Toluidine and Pentachlorophenol and By-products of its Synthesis.... Document Availability: Draft monographs will be available by August 28, 2013, at...

  12. COMPUTING

    CERN Multimedia

    M. Kasemann

    Overview In autumn the main focus was to process and handle CRAFT data and to perform the Summer08 MC production. The operational aspects were well covered by regular Computing Shifts, experts on duty and Computing Run Coordination. At the Computing Resource Board (CRB) in October a model to account for service work at Tier 2s was approved. The computing resources for 2009 were reviewed for presentation at the C-RRB. The quarterly resource monitoring is continuing. Facilities/Infrastructure operations Operations during CRAFT data taking ran fine. This proved to be a very valuable experience for T0 workflows and operations. The transfers of custodial data to most T1s went smoothly. A first round of reprocessing started at the Tier-1 centers end of November; it will take about two weeks. The Computing Shifts procedure was tested full scale during this period and proved to be very efficient: 30 Computing Shifts Persons (CSP) and 10 Computing Resources Coordinators (CRC). The shift program for the shut down w...

  13. Quantum mechanical computation of structural, electronic, and thermoelectric properties of AgSbSe2

    Directory of Open Access Journals (Sweden)

    M Salimi

    2015-07-01

    Full Text Available In this work, density functional calculations and Boltzmann semiclassical theory of transport are used to investigate structural, electronic, and thermoelectric properties of AgSbSe2 crystal. According to the published experimental measurements, five more likely structures of this compound are considered and their structural and electronic properties are calculated and compared together. Then, thermoelectric properties (electrical conductivity, electronic contribution to the thermal conductivity, power factor, and Seebeck coefficient of three more stable structures are investigated in the constant relaxation time approximation. Finally, the calculated temperature dependence of Seebeck coefficient is compared with the corresponding experimental measurements of others.

  14. COMPUTING

    CERN Multimedia

    M. Kasemann

    Overview During the past three months activities were focused on data operations, testing and re-enforcing shift and operational procedures for data production and transfer, MC production and on user support. Planning of the computing resources in view of the new LHC calendar in ongoing. Two new task forces were created for supporting the integration work: Site Commissioning, which develops tools helping distributed sites to monitor job and data workflows, and Analysis Support, collecting the user experience and feedback during analysis activities and developing tools to increase efficiency. The development plan for DMWM for 2009/2011 was developed at the beginning of the year, based on the requirements from the Physics, Computing and Offline groups (see Offline section). The Computing management meeting at FermiLab on February 19th and 20th was an excellent opportunity discussing the impact and for addressing issues and solutions to the main challenges facing CMS computing. The lack of manpower is particul...

  15. COMPUTING

    CERN Multimedia

    I. Fisk

    2011-01-01

    Introduction CMS distributed computing system performed well during the 2011 start-up. The events in 2011 have more pile-up and are more complex than last year; this results in longer reconstruction times and harder events to simulate. Significant increases in computing capacity were delivered in April for all computing tiers, and the utilisation and load is close to the planning predictions. All computing centre tiers performed their expected functionalities. Heavy-Ion Programme The CMS Heavy-Ion Programme had a very strong showing at the Quark Matter conference. A large number of analyses were shown. The dedicated heavy-ion reconstruction facility at the Vanderbilt Tier-2 is still involved in some commissioning activities, but is available for processing and analysis. Facilities and Infrastructure Operations Facility and Infrastructure operations have been active with operations and several important deployment tasks. Facilities participated in the testing and deployment of WMAgent and WorkQueue+Request...

  16. COMPUTING

    CERN Multimedia

    P. McBride

    The Computing Project is preparing for a busy year where the primary emphasis of the project moves towards steady operations. Following the very successful completion of Computing Software and Analysis challenge, CSA06, last fall, we have reorganized and established four groups in computing area: Commissioning, User Support, Facility/Infrastructure Operations and Data Operations. These groups work closely together with groups from the Offline Project in planning for data processing and operations. Monte Carlo production has continued since CSA06, with about 30M events produced each month to be used for HLT studies and physics validation. Monte Carlo production will continue throughout the year in the preparation of large samples for physics and detector studies ramping to 50 M events/month for CSA07. Commissioning of the full CMS computing system is a major goal for 2007. Site monitoring is an important commissioning component and work is ongoing to devise CMS specific tests to be included in Service Availa...

  17. Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations

    Science.gov (United States)

    Sauer, Stephan P. A.; Paidarová, Ivana; Čársky, Petr; Čurík, Roman

    2016-05-01

    In this paper we present calculations of the static polarizability and its derivatives for the adamantane molecule carried out at the density functional theory level using the B3LYP exchange-correlation functional and Sadlej's polarized valence triple zeta basis set. It is shown that the polarizability tensor is necessary to correct long-range behavior of DFT functionals used in electron-molecule scattering calculations. The impact of such a long-range correction is demonstrated on elastic and vibrationally inelastic electron collisions with adamantane, a molecule representing a large polyatomic target for electron scattering calculations. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.

  18. Transport of energetic electrons in solids computer simulation with applications to materials analysis and characterization

    CERN Document Server

    Dapor, Maurizio

    2017-01-01

    This new edition describes all the mechanisms of elastic and inelastic scattering of electrons with the atoms of the target as simple as possible. The use of techniques of quantum mechanics is described in detail for the investigation of interaction processes of electrons with matter. It presents the strategies of the Monte Carlo method, as well as numerous comparisons among the results of the simulations and the experimental data available in the literature. New in this edition is the description of the Mermin theory, a comparison between Mermin theory and Drude theory, a discussion about the dispersion laws, and details about the calculation of the phase shifts that are used in the relativistic partial wave expansion method. The role of secondary electrons in proton cancer therapy is discussed in the chapter devoted to applications. In this context, Monte Carlo results about the radial distribution of the energy deposited in PMMA by secondary electrons generated by energetic proton beams are presented.

  19. Literary and Electronic Hypertext: Borges, Criticism, Literary Research, and the Computer.

    Science.gov (United States)

    Davison, Ned J.

    1991-01-01

    Examines what "hypertext" means to literary criticism on the one hand (i.e., intertextuality) and computing on the other, to determine how the two concepts may serve each other in a mutually productive way. (GLR)

  20. MRA and low-separation rank approximation with applications to quantum electronics structures computations

    Energy Technology Data Exchange (ETDEWEB)

    Fann, G I [Computational Mathematics Group, Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Harrison, R J [Computational Chemical Sciences Group, Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37830 (United States); Beylkin, G [Department of Chemistry, University of Tennessee at Knoxville (United States)

    2005-01-01

    We describe some recent mathematical results in constructing computational methods that lead to the development of fast and accurate multiresolution numerical methods for solving problems in computational chemistry (the so-called multiresolution quantum chemistry). Using low separation rank representations of functions and operators and representations in multiwavelet bases, we developed a multiscale solution method for integral and differential equations and integral transforms. The Poisson equation and the Schrodinger equation, the projector on the divergence free functions, provide important examples with a wide range of applications in computational chemistry, computational electromagnetic and fluid dynamics. We have implemented these ideas that include adaptive representations of operators and functions in the multiwavelet basis and low separation rank approximation of operators and functions. These methods have been implemented into a software package called Multiresolution Adaptive Numerical Evaluation for Scientific Simulation (MADNESS)

  1. Literary and Electronic Hypertext: Borges, Criticism, Literary Research, and the Computer.

    Science.gov (United States)

    Davison, Ned J.

    1991-01-01

    Examines what "hypertext" means to literary criticism on the one hand (i.e., intertextuality) and computing on the other, to determine how the two concepts may serve each other in a mutually productive way. (GLR)

  2. Computation of energy states of hydrogenic quantum dot with two-electrons

    Science.gov (United States)

    Yakar, Y.; Özmen, A.; ćakır, B.

    2016-03-01

    In this study we have investigated the electronic structure of the hydrogenic quantum dot with two electrons inside an impenetrable potential surface. The energy eigenvalues and wavefunctions of the ground and excited states of spherical quantum dot have been calculated by using the Quantum Genetic Algorithm (QGA) and Hartree-Fock Roothaan (HFR) method, and the energies are investigated as a function of dot radius. The results show that as dot radius increases, the energy of quantum dot decreases.

  3. A comparative computational study of the electronic properties of planar and buckled silicene

    OpenAIRE

    Behera, Harihar; Mukhopadhyay, Gautam

    2012-01-01

    Using full potential density functional calculations within local density approximation (LDA), we report our investigation of the structural electronic properties of silicene (the graphene analogue of silicon), the strips of which has been synthesized recently on Ag(110) and Ag(100) surfaces. An assumed planar and an optimized buckled two dimensional (2D) hexagonal structures have been considered for comparisons of their electronic properties. Planar silicene shows a gapless band structure an...

  4. Computer control of a scanning electron microscope for digital image processing of thermal-wave images

    Science.gov (United States)

    Gilbert, Percy; Jones, Robert E.; Kramarchuk, Ihor; Williams, Wallace D.; Pouch, John J.

    1987-01-01

    Using a recently developed technology called thermal-wave microscopy, NASA Lewis Research Center has developed a computer controlled submicron thermal-wave microscope for the purpose of investigating III-V compound semiconductor devices and materials. This paper describes the system's design and configuration and discusses the hardware and software capabilities. Knowledge of the Concurrent 3200 series computers is needed for a complete understanding of the material presented. However, concepts and procedures are of general interest.

  5. [The HMPC monograph on Hypericum: Background, development, contents].

    Science.gov (United States)

    Länger, Reinhard

    2010-12-01

    The adoption of the EU community monograph on Hypericum constitutes a milestone in the process of harmonisation of herbal medicinal products within the European Community. The assessment of the published clinical data revealed that for two types of extracts the evidence of the efficacy in mild to moderate depressive episodes compared to placebo or standard medication was found to be acceptable. Additionally, a sufficient efficacy in relapse prophylaxis could be demonstrated for these two herbal preparations. For some other dry extracts, the efficacy in the short-term treatment of symptoms in mild depressive disorders was found to be substantiated. Short-term treatment with preparations containing low amounts of hyperforin did not increase cytochrome P450 enzyme activity. Therefore the oral administration of traditional herbal preparations is restricted to two weeks. In the case that an applicant demonstrates that the daily intake of hyperforin is below 1 mg the warnings on interactions may be omitted in traditional herbal medicinal products. Additionally the cutaneous administration of traditional liquid herbal preparations for the traditional use in symptomatic treatment of minor inflammations of the skin and as an aid in healing minor wounds was included in the monograph.

  6. A Novel Method for the Discrimination of Semen Arecae and Its Processed Products by Using Computer Vision, Electronic Nose, and Electronic Tongue

    Directory of Open Access Journals (Sweden)

    Min Xu

    2015-01-01

    Full Text Available Areca nut, commonly known locally as Semen Arecae (SA in China, has been used as an important Chinese herbal medicine for thousands of years. The raw SA (RAW is commonly processed by stir-baking to yellow (SBY, stir-baking to dark brown (SBD, and stir-baking to carbon dark (SBC for different clinical uses. In our present investigation, intelligent sensory technologies consisting of computer vision (CV, electronic nose (E-nose, and electronic tongue (E-tongue were employed in order to develop a novel and accurate method for discrimination of SA and its processed products. Firstly, the color parameters and electronic sensory responses of E-nose and E-tongue of the samples were determined, respectively. Then, indicative components including 5-hydroxymethyl furfural (5-HMF and arecoline (ARE were determined by HPLC. Finally, principal component analysis (PCA and discriminant factor analysis (DFA were performed. The results demonstrated that these three instruments can effectively discriminate SA and its processed products. 5-HMF and ARE can reflect the stir-baking degree of SA. Interestingly, the two components showed close correlations to the color parameters and sensory responses of E-nose and E-tongue. In conclusion, this novel method based on CV, E-nose, and E-tongue can be successfully used to discriminate SA and its processed products.

  7. Effectiveness of perturbation theory approaches for computing non-condon electron transfer dynamics in condensed phases.

    Science.gov (United States)

    Cook, William R; Coalson, Rob D; Evans, Deborah G

    2009-08-20

    A description of electron transfer in condensed-phase media requires models that adequately describe the coupling of the electronic degrees of freedom to the surrounding nuclear coordinates. The spin-boson model has been the canonical model used to understand quantum dynamic processes in condensed-phase media over the last 25 years. Inherent in the standard model of a two-state quantum system coupled to a bosonic bath is the assumption that the Condon approximation is valid. In this context, the Condon approximation assumes that the bath configurations (coordinates) have no effect on the nonadiabatic coupling matrix element. While this is a useful model for electron transfer in small molecular systems, the validity of this approximation is less likely when large-scale motions of solvent molecules are strongly coupled to the electron transfer event, e.g., in molecular clamps and long-range electron transfer in biopolymers. In the present paper a general model for two-state electron transfer which allows for system-bath coupling in both the diagonal and off-diagonal (nonadiabatic) terms is studied. Time-dependent perturbation theory for this Hamiltonian is developed using a small polaron transformation. As noted in several recent studies, in a certain regime of parameter space, the relevant Hamiltonian admits an exact solution, termed the exactly solvable non-Condon Hamiltonian (or NCE). This limit, for which exact solutions are available, is used to benchmark the short- and long-time accuracy of various perturbative approaches. The validated perturbation equations are subsequently used to explore the role of non-Condon effects on electron transfer by systematically increasing the strength of the non-Condon coupling term from zero (i.e., the canonical spin-boson model) to the value that pertains to the exactly solvable non-Condon model (where non-Condon effects are significant).

  8. Hilbert space structure of a solid state quantum computer two-electron states of a double quantum dot artificial molecule

    CERN Document Server

    Hu, X; Hu, Xuedong

    2000-01-01

    We study theoretically a double quantum dot hydrogen molecule in the GaAs conduction band as the basic elementary gate for a quantum computer with the electron spins in the dots serving as qubits. Such a two-dot system provides the necessary two-qubit entanglement required for quantum computation. We determine the excitation spectrum of two horizontally coupled quantum dots with two confined electrons, and study its dependence on an external magnetic field. In particular, we focus on the splitting of the lowest singlet and triplet states, the double occupation probability of the lowest states, and the relative energy scales of these states. We point out that at zero magnetic field it is difficult to have both a vanishing double occupation probability for a small error rate and a sizable exchange coupling for fast gating. On the other hand, finite magnetic fields may provide finite exchange coupling for quantum computer operations with small errors. We critically discuss the applicability of the envelope funct...

  9. Late enhancement of the left ventricular myocardium in young patients with hypertrophic cardiomyopathy by electron beam computed tomography

    Energy Technology Data Exchange (ETDEWEB)

    Kurosaki, Kenichi; Yoshibayashi, Muneo; Tsukano, Shinya; Ono, Yasuo; Arakaki, Yoshio; Naito, Hiroaki; Echigo, Shigeyuki [National Cardiovascular Center, Suita, Osaka (Japan)

    2001-05-01

    In the assessment of myocardial characteristics with computed tomography, late enhancement (intense stain in delayed phase image of contrast enhancement) is an abnormal finding and thought to represent fibrotic change. The purpose of this study was to investigate the clinical importance of late enhancement in young patients with hypertrophic cardiomyopathy. Forty-five patients with hypertrophic cardiomyopathy, aged 1 to 24 years, were examined by electron beam computed tomography. We also assessed the clinical data on these patients. Late enhancement was found in 29 (64%) patients, usually as a patchy, stained area in the myocardium. In 29 patients with late enhancement, seven (24%) has syncopal episode and seven (24%) had a family history of sudden death. In contrast, none (0%) of 16 patients without late enhancement had syncopal episode nor a family history of sudden death (p<0.05). Twenty-four hour electrocardiographic monitoring was performed for 31 patients. Al patients with ventricular tachycardia were in the group with late enhancement [10/23 (43%) vs 0/8 (0%), p<0.05]. Thirty-seven patients were examined by thallium scintigraphy. The perfusion defect was more frequently found in patients with late enhancement than in patients without [14/26 (54%) vs 2/11 (18%), p<0.05]. These data suggest that late enhancement shown with electron beam computed tomography is related to syncopal episode, family history of sudden death, ventricular tachycardia, and myocardial damage in young patients with hypertrophic cardiomyopathy. (author)

  10. COMPUTING

    CERN Multimedia

    I. Fisk

    2013-01-01

    Computing activity had ramped down after the completion of the reprocessing of the 2012 data and parked data, but is increasing with new simulation samples for analysis and upgrade studies. Much of the Computing effort is currently involved in activities to improve the computing system in preparation for 2015. Operations Office Since the beginning of 2013, the Computing Operations team successfully re-processed the 2012 data in record time, not only by using opportunistic resources like the San Diego Supercomputer Center which was accessible, to re-process the primary datasets HTMHT and MultiJet in Run2012D much earlier than planned. The Heavy-Ion data-taking period was successfully concluded in February collecting almost 500 T. Figure 3: Number of events per month (data) In LS1, our emphasis is to increase efficiency and flexibility of the infrastructure and operation. Computing Operations is working on separating disk and tape at the Tier-1 sites and the full implementation of the xrootd federation ...

  11. Computer

    CERN Document Server

    Atkinson, Paul

    2011-01-01

    The pixelated rectangle we spend most of our day staring at in silence is not the television as many long feared, but the computer-the ubiquitous portal of work and personal lives. At this point, the computer is almost so common we don't notice it in our view. It's difficult to envision that not that long ago it was a gigantic, room-sized structure only to be accessed by a few inspiring as much awe and respect as fear and mystery. Now that the machine has decreased in size and increased in popular use, the computer has become a prosaic appliance, little-more noted than a toaster. These dramati

  12. Bulk Quantum Computation with Pulsed Electron Paramagnetic Resonance: Simulations of Single-Qubit Error Correction Schemes

    Science.gov (United States)

    Ishmuratov, I. K.; Baibekov, E. I.

    2016-12-01

    We investigate the possibility to restore transient nutations of electron spin centers embedded in the solid using specific composite pulse sequences developed previously for the application in nuclear magnetic resonance spectroscopy. We treat two types of systematic errors simultaneously: (i) rotation angle errors related to the spatial distribution of microwave field amplitude in the sample volume, and (ii) off-resonance errors related to the spectral distribution of Larmor precession frequencies of the electron spin centers. Our direct simulations of the transient signal in erbium- and chromium-doped CaWO4 crystal samples with and without error corrections show that the application of the selected composite pulse sequences can substantially increase the lifetime of Rabi oscillations. Finally, we discuss the applicability limitations of the studied pulse sequences for the use in solid-state electron paramagnetic resonance spectroscopy.

  13. PENELOPE, and algorithm and computer code for Monte Carlo simulation of electron-photon showers

    Energy Technology Data Exchange (ETDEWEB)

    Salvat, F.; Fernandez-Varea, J.M.; Baro, J.; Sempau, J.

    1996-10-01

    The FORTRAN 77 subroutine package PENELOPE performs Monte Carlo simulation of electron-photon showers in arbitrary for a wide energy range, from similar{sub t}o 1 KeV to several hundred MeV. Photon transport is simulated by means of the standard, detailed simulation scheme. Electron and positron histories are generated on the basis of a mixed procedure, which combines detailed simulation of hard events with condensed simulation of soft interactions. A simple geometry package permits the generation of random electron-photon showers in material systems consisting of homogeneous bodies limited by quadric surfaces, i.e. planes, spheres cylinders, etc. This report is intended not only to serve as a manual of the simulation package, but also to provide the user with the necessary information to understand the details of the Monte Carlo algorithm.

  14. PENELOPE, an algorithm and computer code for Monte Carlo simulation of electron-photon showers

    Energy Technology Data Exchange (ETDEWEB)

    Salvat, F.; Fernandez-Varea, J.M.; Baro, J.; Sempau, J.

    1996-07-01

    The FORTRAN 77 subroutine package PENELOPE performs Monte Carlo simulation of electron-photon showers in arbitrary for a wide energy range, from 1 keV to several hundred MeV. Photon transport is simulated by means of the standard, detailed simulation scheme. Electron and positron histories are generated on the basis of a mixed procedure, which combines detailed simulation of hard events with condensed simulation of soft interactions. A simple geometry package permits the generation of random electron-photon showers in material systems consisting of homogeneous bodies limited by quadric surfaces, i.e. planes, spheres, cylinders, etc. This report is intended not only to serve as a manual of the simulation package, but also to provide the user with the necessary information to understand the details of the Monte Carlo algorithm. (Author) 108 refs.

  15. Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units.

    Science.gov (United States)

    Cawkwell, M J; Sanville, E J; Mniszewski, S M; Niklasson, Anders M N

    2012-11-13

    The self-consistent solution of a Schrödinger-like equation for the density matrix is a critical and computationally demanding step in quantum-based models of interatomic bonding. This step was tackled historically via the diagonalization of the Hamiltonian. We have investigated the performance and accuracy of the second-order spectral projection (SP2) algorithm for the computation of the density matrix via a recursive expansion of the Fermi operator in a series of generalized matrix-matrix multiplications. We demonstrate that owing to its simplicity, the SP2 algorithm [Niklasson, A. M. N. Phys. Rev. B2002, 66, 155115] is exceptionally well suited to implementation on graphics processing units (GPUs). The performance in double and single precision arithmetic of a hybrid GPU/central processing unit (CPU) and full GPU implementation of the SP2 algorithm exceed those of a CPU-only implementation of the SP2 algorithm and traditional matrix diagonalization when the dimensions of the matrices exceed about 2000 × 2000. Padding schemes for arrays allocated in the GPU memory that optimize the performance of the CUBLAS implementations of the level 3 BLAS DGEMM and SGEMM subroutines for generalized matrix-matrix multiplications are described in detail. The analysis of the relative performance of the hybrid CPU/GPU and full GPU implementations indicate that the transfer of arrays between the GPU and CPU constitutes only a small fraction of the total computation time. The errors measured in the self-consistent density matrices computed using the SP2 algorithm are generally smaller than those measured in matrices computed via diagonalization. Furthermore, the errors in the density matrices computed using the SP2 algorithm do not exhibit any dependence of system size, whereas the errors increase linearly with the number of orbitals when diagonalization is employed.

  16. Analogue alternative the electronic analogue computer in Britain and the USA, 1930-1975

    CERN Document Server

    Small, James S

    2013-01-01

    We are in the midst of a digital revolution - until recently, the majority of appliances used in everyday life have been developed with analogue technology. Now, either at home or out and about, we are surrounded by digital technology such as digital 'film', audio systems, computers and telephones. From the late 1940s until the 1970s, analogue technology was a genuine alternative to digital, and the two competing technologies ran parallel with each other. During this period, a community of engineers, scientists, academics and businessmen continued to develop and promote the analogue computer.

  17. Electronic components and systems

    CERN Document Server

    Dennis, W H

    2013-01-01

    Electronic Components and Systems focuses on the principles and processes in the field of electronics and the integrated circuit. Covered in the book are basic aspects and physical fundamentals; different types of materials involved in the field; and passive and active electronic components such as capacitors, inductors, diodes, and transistors. Also covered in the book are topics such as the fabrication of semiconductors and integrated circuits; analog circuitry; digital logic technology; and microprocessors. The monograph is recommended for beginning electrical engineers who would like to kn

  18. New method in computer simulations of electron and ion densities and temperatures in the plasmasphere and low-latitude ionosphere

    Directory of Open Access Journals (Sweden)

    A. V. Pavlov

    Full Text Available A new theoretical model of the Earth’s low- and mid-latitude ionosphere and plasmasphere has been developed. The new model uses a new method in ionospheric and plasmaspheric simulations which is a combination of the Eulerian and Lagrangian approaches in model simulations. The electron and ion continuity and energy equations are solved in a Lagrangian frame of reference which moves with an individual parcel of plasma with the local plasma drift velocity perpendicular to the magnetic and electric fields. As a result, only the time-dependent, one-dimension electron and ion continuity and energy equations are solved in this Lagrangian frame of reference. The new method makes use of an Eulerian computational grid which is fixed in space co-ordinates and chooses the set of the plasma parcels at every time step, so that all the plasma parcels arrive at points which are located between grid lines of the regularly spaced Eulerian computational grid at the next time step. The solution values of electron and ion densities Ne and Ni and temperatures Te and Ti at the Eulerian computational grid are obtained by interpolation. Equations which determine the trajectory of the ionospheric plasma perpendicular to magnetic field lines and take into account that magnetic field lines are "frozen" in the ionospheric plasma are derived and included in the new model. We have presented a comparison between the modeled NmF2 and hmF2 and NmF2 and hmF2 which were observed at the anomaly crest and close to the geomagnetic equator simultaneously by the Huancayo, Chiclayo, Talara, Bogota, Panama, and Puerto Rico ionospheric sounders during the 7 October 1957 geomagnetically quiet time period at solar maximum. The model calculations show that there is a need to revise the model local time dependence of the equatorial upward E × B drift velocity given by Scherliess and Fejer (1999 at solar maximum during quiet

  19. COMPUTING

    CERN Multimedia

    I. Fisk

    2010-01-01

    Introduction It has been a very active quarter in Computing with interesting progress in all areas. The activity level at the computing facilities, driven by both organised processing from data operations and user analysis, has been steadily increasing. The large-scale production of simulated events that has been progressing throughout the fall is wrapping-up and reprocessing with pile-up will continue. A large reprocessing of all the proton-proton data has just been released and another will follow shortly. The number of analysis jobs by users each day, that was already hitting the computing model expectations at the time of ICHEP, is now 33% higher. We are expecting a busy holiday break to ensure samples are ready in time for the winter conferences. Heavy Ion An activity that is still in progress is computing for the heavy-ion program. The heavy-ion events are collected without zero suppression, so the event size is much large at roughly 11 MB per event of RAW. The central collisions are more complex and...

  20. COMPUTING

    CERN Multimedia

    M. Kasemann P. McBride Edited by M-C. Sawley with contributions from: P. Kreuzer D. Bonacorsi S. Belforte F. Wuerthwein L. Bauerdick K. Lassila-Perini M-C. Sawley

    Introduction More than seventy CMS collaborators attended the Computing and Offline Workshop in San Diego, California, April 20-24th to discuss the state of readiness of software and computing for collisions. Focus and priority were given to preparations for data taking and providing room for ample dialog between groups involved in Commissioning, Data Operations, Analysis and MC Production. Throughout the workshop, aspects of software, operating procedures and issues addressing all parts of the computing model were discussed. Plans for the CMS participation in STEP’09, the combined scale testing for all four experiments due in June 2009, were refined. The article in CMS Times by Frank Wuerthwein gave a good recap of the highly collaborative atmosphere of the workshop. Many thanks to UCSD and to the organizers for taking care of this workshop, which resulted in a long list of action items and was definitely a success. A considerable amount of effort and care is invested in the estimate of the comput...

  1. Electron reduction processes of nitrothiophenes. A systematic approach by DFT computations, cyclic voltammetry and E-ESR spectroscopy.

    Science.gov (United States)

    Boga, Carla; Calvaresi, Matteo; Franchi, Paola; Lucarini, Marco; Fazzini, Silvia; Spinelli, Domenico; Tonelli, Domenica

    2012-10-21

    In the framework of the interest in nitrothiophenes as drugs or hits with different pharmacological applications and considering that in several instances nitroreduction is an essential step for their biological activity, we have studied a complete series of mono-, di-, and tri-nitrothiophenes (1-6) and by comparison some mononitro benzo[b]thiophenes and benzo[b]furans (7-10). Their electroreduction behaviour has been investigated by different techniques: DFT calculations, cyclic voltammetry and electrochemical electron spin resonance spectroscopy. Although, the first reduction process for all of the compounds leads to the relevant radical anions, both the computational and experimental results indicate that there are significant differences in the fate of their corresponding forthcoming reductions, for example, formation of secondary radicals (open-shell electronic structures) or dianions. The effect of the relative positions of the nitro groups during the reduction has also been analysed and rationalised.

  2. Comparisons of Computational Methods to Represent Electron Transport in Nonequilibrium Plasma Devices.

    Science.gov (United States)

    Pak, Hoyoung

    Low pressure optically triggered pseudosparks, or Back-Lit Thyratrons (BLT), are inherently multidimensional transient devices. The method employed to model electron transport in such devices is therefore problematic. A versatile model for these switches with which to compare different modeling approaches has been developed. In the two-dimensional, time dependent model, fluid equations are solved to obtain the electron and ion densities, and Poisson's equation is solved for the electric potential. These equations can be solved using the local field approximation (LFA), employing conservation equations for the bulk electron energy and momentum, or adding multiple beam components to the electron energy distribution. Combinations of these methods can also be employed. The model has been exercised to determine the parameter space, e.g., gas pressure, voltage, electrode gaps, in which each of these methods can be reliably used. Due to the induction time required to achieve quasi -equilibrium conditions, employing the energy equation and beam components typically slows the response of the switch compared to using the LFA. A separate model has also been developed to study breakdown in BLTs. In parallel plane geometries, the Paschen curve can be used to predict breakdown voltages as a function of pcdot d (gas pressure times electrode separation). When electrodes are not planar, i.e., central holes in electrodes, the breakdown deviates from that given by the Paschen curve. The details of the breakdown conditions for hollow electrode geometries have been investigated, and scaling laws derived.

  3. Computer animation of electron motion in nano-meter scale devices

    NARCIS (Netherlands)

    Raedt, Hans De; Michielsen, Kristel

    1996-01-01

    A discussion is given of a technique to simulate the quantum mechanical motion of electrons in nano-scale devices. The results of the simulation are used to produce digital video's, facilitating the interpretation of the quantum mechanical phenomena. The power and flexibility of the simulation metho

  4. Characterizing individual particles on tree leaves using computer automated scanning electron microscopy

    Science.gov (United States)

    D. L. Johnson; D. J. Nowak; V. A. Jouraeva

    1999-01-01

    Leaves from twenty-three deciduous tree species and five conifer species were collected within a limited geographic range (1 km radius) and evaluated for possible application of scanning electron microscopy and X-ray microanalysis techniques of individual particle analysis (IPA). The goal was to identify tree species with leaves suitable for the automated...

  5. Computations on injection into organics : or how to let electrons shine

    NARCIS (Netherlands)

    Uijttewaal, Mattheus Adrianus

    2007-01-01

    This thesis studies various aspects of electron injection into organic light-emitting diodes (OLEDs) using density functional theory and the master equation approach (only the last chapter). The first part of the thesis studies the relation between the work function and the surface stability of a mu

  6. Computer-automated tuning of semiconductor double quantum dots into the single-electron regime

    NARCIS (Netherlands)

    Baart, T.A.; Eendebak, P.T.; Reichl, C.; Wegscheider, W.; Vandersypen, L.M.K.

    2016-01-01

    We report the computer-automated tuning of gate-defined semiconductor double quantum dots in GaAs heterostructures. We benchmark the algorithm by creating three double quantum dots inside a linear array of four quantum dots. The algorithm sets the correct gate voltages for all the gates to tune the

  7. An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra.

    Science.gov (United States)

    Goings, Joshua J; Li, Xiaosong

    2016-06-21

    One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entire ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.

  8. The association between coronary calcification assessed by electron beam computed tomography and measures of extracoronary atherosclerosis - The Rotterdam Coronary Calcification Study

    NARCIS (Netherlands)

    Oei, HHS; Vliegenthart, R; Hak, AE; del Sol, AI; Hofman, A; Oudkerk, M; Witteman, JCM

    2002-01-01

    OBJECTIVES The present study was designed to examine the associations of coronary calcification assessed by electron beam computed tomography (CT) with measures of extracoronary atherosclerosis. BACKGROUND Although measures of extracoronary atherosclerosis have been used to predict coronary events,

  9. Revisiting an open access monograph experiment: measuring citations and tweets 5 years later.

    Science.gov (United States)

    Snijder, Ronald

    2016-01-01

    An experiment run in 2009 could not assess whether making monographs available in open access enhanced scholarly impact. This paper revisits the experiment, drawing on additional citation data and tweets. It attempts to answer the following research question: does open access have a positive influence on the number of citations and tweets a monograph receives, taking into account the influence of scholarly field and language? The correlation between monograph citations and tweets is also investigated. The number of citations and tweets measured in 2014 reveal a slight open access advantage, but the influence of language or subject should also be taken into account. However, Twitter usage and citation behaviour hardly overlap.

  10. COMPUTING

    CERN Multimedia

    I. Fisk

    2010-01-01

    Introduction The first data taking period of November produced a first scientific paper, and this is a very satisfactory step for Computing. It also gave the invaluable opportunity to learn and debrief from this first, intense period, and make the necessary adaptations. The alarm procedures between different groups (DAQ, Physics, T0 processing, Alignment/calibration, T1 and T2 communications) have been reinforced. A major effort has also been invested into remodeling and optimizing operator tasks in all activities in Computing, in parallel with the recruitment of new Cat A operators. The teams are being completed and by mid year the new tasks will have been assigned. CRB (Computing Resource Board) The Board met twice since last CMS week. In December it reviewed the experience of the November data-taking period and could measure the positive improvements made for the site readiness. It also reviewed the policy under which Tier-2 are associated with Physics Groups. Such associations are decided twice per ye...

  11. COMPUTING

    CERN Multimedia

    P. McBride

    It has been a very active year for the computing project with strong contributions from members of the global community. The project has focused on site preparation and Monte Carlo production. The operations group has begun processing data from P5 as part of the global data commissioning. Improvements in transfer rates and site availability have been seen as computing sites across the globe prepare for large scale production and analysis as part of CSA07. Preparations for the upcoming Computing Software and Analysis Challenge CSA07 are progressing. Ian Fisk and Neil Geddes have been appointed as coordinators for the challenge. CSA07 will include production tests of the Tier-0 production system, reprocessing at the Tier-1 sites and Monte Carlo production at the Tier-2 sites. At the same time there will be a large analysis exercise at the Tier-2 centres. Pre-production simulation of the Monte Carlo events for the challenge is beginning. Scale tests of the Tier-0 will begin in mid-July and the challenge it...

  12. COMPUTING

    CERN Multimedia

    M. Kasemann

    Introduction During the past six months, Computing participated in the STEP09 exercise, had a major involvement in the October exercise and has been working with CMS sites on improving open issues relevant for data taking. At the same time operations for MC production, real data reconstruction and re-reconstructions and data transfers at large scales were performed. STEP09 was successfully conducted in June as a joint exercise with ATLAS and the other experiments. It gave good indication about the readiness of the WLCG infrastructure with the two major LHC experiments stressing the reading, writing and processing of physics data. The October Exercise, in contrast, was conducted as an all-CMS exercise, where Physics, Computing and Offline worked on a common plan to exercise all steps to efficiently access and analyze data. As one of the major results, the CMS Tier-2s demonstrated to be fully capable for performing data analysis. In recent weeks, efforts were devoted to CMS Computing readiness. All th...

  13. COMPUTING

    CERN Multimedia

    M. Kasemann

    CCRC’08 challenges and CSA08 During the February campaign of the Common Computing readiness challenges (CCRC’08), the CMS computing team had achieved very good results. The link between the detector site and the Tier0 was tested by gradually increasing the number of parallel transfer streams well beyond the target. Tests covered the global robustness at the Tier0, processing a massive number of very large files and with a high writing speed to tapes.  Other tests covered the links between the different Tiers of the distributed infrastructure and the pre-staging and reprocessing capacity of the Tier1’s: response time, data transfer rate and success rate for Tape to Buffer staging of files kept exclusively on Tape were measured. In all cases, coordination with the sites was efficient and no serious problem was found. These successful preparations prepared the ground for the second phase of the CCRC’08 campaign, in May. The Computing Software and Analysis challen...

  14. COMPUTING

    CERN Multimedia

    I. Fisk

    2011-01-01

    Introduction It has been a very active quarter in Computing with interesting progress in all areas. The activity level at the computing facilities, driven by both organised processing from data operations and user analysis, has been steadily increasing. The large-scale production of simulated events that has been progressing throughout the fall is wrapping-up and reprocessing with pile-up will continue. A large reprocessing of all the proton-proton data has just been released and another will follow shortly. The number of analysis jobs by users each day, that was already hitting the computing model expectations at the time of ICHEP, is now 33% higher. We are expecting a busy holiday break to ensure samples are ready in time for the winter conferences. Heavy Ion The Tier 0 infrastructure was able to repack and promptly reconstruct heavy-ion collision data. Two copies were made of the data at CERN using a large CASTOR disk pool, and the core physics sample was replicated ...

  15. COMPUTING

    CERN Multimedia

    I. Fisk

    2012-01-01

    Introduction Computing continued with a high level of activity over the winter in preparation for conferences and the start of the 2012 run. 2012 brings new challenges with a new energy, more complex events, and the need to make the best use of the available time before the Long Shutdown. We expect to be resource constrained on all tiers of the computing system in 2012 and are working to ensure the high-priority goals of CMS are not impacted. Heavy ions After a successful 2011 heavy-ion run, the programme is moving to analysis. During the run, the CAF resources were well used for prompt analysis. Since then in 2012 on average 200 job slots have been used continuously at Vanderbilt for analysis workflows. Operations Office As of 2012, the Computing Project emphasis has moved from commissioning to operation of the various systems. This is reflected in the new organisation structure where the Facilities and Data Operations tasks have been merged into a common Operations Office, which now covers everything ...

  16. COMPUTING

    CERN Multimedia

    M. Kasemann

    Introduction More than seventy CMS collaborators attended the Computing and Offline Workshop in San Diego, California, April 20-24th to discuss the state of readiness of software and computing for collisions. Focus and priority were given to preparations for data taking and providing room for ample dialog between groups involved in Commissioning, Data Operations, Analysis and MC Production. Throughout the workshop, aspects of software, operating procedures and issues addressing all parts of the computing model were discussed. Plans for the CMS participation in STEP’09, the combined scale testing for all four experiments due in June 2009, were refined. The article in CMS Times by Frank Wuerthwein gave a good recap of the highly collaborative atmosphere of the workshop. Many thanks to UCSD and to the organizers for taking care of this workshop, which resulted in a long list of action items and was definitely a success. A considerable amount of effort and care is invested in the estimate of the co...

  17. A mathematical analysis of the GW0 method for computing electronic excited energies of molecules

    Science.gov (United States)

    Cancés, Eric; Gontier, David; Stoltz, Gabriel

    2016-06-01

    This article is concerned with the GW method for finite electronic systems. In the first step, we provide a mathematical framework for the usual one-body operators that appear naturally in many-body perturbation theory. We then give a rigorous mathematical formulation of the GW0 equations, and study the well-posedness of these equations, proving the existence of a unique solution in a perturbative regime.

  18. On the linear and non-linear electronic spectroscopy of chlorophylls: a computational study.

    Science.gov (United States)

    Graczyk, Alicja; Żurek, Justyna M; Paterson, Martin J

    2014-01-01

    A theoretical analysis of linear and non-linear (two-photon absorption) electronic spectroscopy of all known porphyrinic pigments has been performed using linear and quadratic density functional response theory, with the long-range corrected CAM-B3LYP functional. We found that higher Soret transitions often contain non-Gouterman contributions and that each chlorophyll has the possibility for resonance enhanced TPA in the Soret region, although there is also significant TPA in the Q region.

  19. Computer Security: the Achilles’ Heel of the Electronic Air Force?

    Science.gov (United States)

    2013-02-01

    microwave intercepts by the Soviets in the U.S., as recently revealed by the White House, demonstrate this capability. Lack of strict security...companies have attempted to patch holes in so-called [se- cure ] computer systems, and after millions of dollars and years of effort, they gave up in failure...cryptographic device that removes most of a communication path from security consideration. To be a bit more technical and concrete , a typical

  20. Clinicians’ Evaluation of Computer-Assisted Medication Summarization of Electronic Medical Records

    OpenAIRE

    Zhu, Xinxin; Cimin, James J.

    2013-01-01

    Each year thousands of patients die of avoidable medication errors. When a patient is admitted to, transferred within, or discharged from a clinical facility, clinicians should review previous medication orders, current orders and future plans for care, and reconcile differences if there are any. If medication reconciliation is not accurate and systematic, medication errors such as omissions, duplications, dosing errors, or drug interactions may occur and cause harm. Computer-assisted medicat...

  1. Computer controlled cryo-electron microscopy--TOM² a software package for high-throughput applications.

    Science.gov (United States)

    Korinek, Andreas; Beck, Florian; Baumeister, Wolfgang; Nickell, Stephan; Plitzko, Jürgen M

    2011-09-01

    Automated data acquisition expedites structural studies by electron microscopy and it allows to collect data sets of unprecedented size and consistent quality. In electron tomography it greatly facilitates the systematic exploration of large cellular landscapes and in single particle analysis it allows to generate data sets for an exhaustive classification of coexisting molecular states. Here we describe a novel software philosophy and architecture that can be used for a great variety of automated data acquisition scenarios. Based on our original software package TOM, the new TOM(2) package has been designed in an object-oriented way. The whole program can be seen as a collection of self-sufficient modules with defined relationships acting in a concerted manner. It subdivides data acquisition into a set of hierarchical tasks, bonding data structure and the operations to be performed tightly together. To demonstrate its capacity for high-throughput data acquisition it has been used in conjunction with instrumentation combining the latest technological achievements in electron optics, cryogenics and robotics. Its performance is demonstrated with a single particle analysis case study and with a batch tomography application.

  2. Two-electron reduction of nitroaromatic compounds by flavin mononucleotide. DFT computational study

    Directory of Open Access Journals (Sweden)

    Liudmyla K. Sviatenko

    2016-08-01

    Full Text Available The mechanism for reduction of nitroaromatic compounds by flavin mononucleotide (FMN was examined at MPWB1K/tzvp level. The solvent effects were calculated using a PCM(Pauling and SMD(Pauling solvation models for ions and neutral molecules, respectively. Calculated thermodynamics of the reduction of nitro group to nitroso group suggests consequtive four-steps’ process (electron–proton–electron–proton transfer where the first proton comes from solution, while the second one – from FMN. Water molecule releases during fourth step of the process. Electron attachment to nitrocompound and electron lose by reduced FMN facilitate the breaking of N–O bond and proton release, respectively. Calculations show that reduction of nitro group to nitroso group in studied nitrocompounds is a thermodynamically feasible with 56–59 kcal/mol Gibbs free energy release. The most easy electron transfer proceeds for TNT (2,4,6-trinitrotoluene and NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one. While the most energy release occurs during proton transfer in case of ANTA (5-amino-3-nitro-1H-1,2,4-triazole.

  3. Automatic identification and normalization of dosage forms in drug monographs

    Directory of Open Access Journals (Sweden)

    Li Jiao

    2012-02-01

    Full Text Available Abstract Background Each day, millions of health consumers seek drug-related information on the Web. Despite some efforts in linking related resources, drug information is largely scattered in a wide variety of websites of different quality and credibility. Methods As a step toward providing users with integrated access to multiple trustworthy drug resources, we aim to develop a method capable of identifying drug's dosage form information in addition to drug name recognition. We developed rules and patterns for identifying dosage forms from different sections of full-text drug monographs, and subsequently normalized them to standardized RxNorm dosage forms. Results Our method represents a significant improvement compared with a baseline lookup approach, achieving overall macro-averaged Precision of 80%, Recall of 98%, and F-Measure of 85%. Conclusions We successfully developed an automatic approach for drug dosage form identification, which is critical for building links between different drug-related resources.

  4. Acacia mangium: Growing and utilization. MPTS monograph series No. 3

    Energy Technology Data Exchange (ETDEWEB)

    Awang, K.; Taylor, D.

    1993-01-01

    With deforestation in the Asia-Pacific region progressing at the rate of 4.4 million ha per year, many countries have adopted plantation forestry using fast-growing species as a way to sustain the commercial supply of tree products and reduce pressure on natural forests. Acacia mangium (A. mangium) is playing a large role in this development, especially in Indonesia and Malaysia, due to its versatility and its ability to recapture grasslands dominated by the noxious weed, Imperata cylindrica. This monograph consolidates information on A. mangium from published literature, unpublished reports and studies, and observations from those familiar with the species. Priorities for future research are included in each chapter and in the final summary.

  5. I. Sleep and development: introduction to the monograph.

    Science.gov (United States)

    El-Sheikh, Mona; Sadeh, Avi

    2015-03-01

    Literature on sleep and child development is growing rapidly in exciting new directions across several disciplines and with this comes a need for guiding conceptual principles and methodological tools. In this introductory chapter, the importance of sleep for child development across multiple domains is highlighted. The aims of this monograph are presented and pertain to the need to consider and integrate theory and research across multiple disciplines and use state-of-the-art methodologies. A developmental ecological systems perspective adapted to sleep illustrates the multiple levels of influence and their importance in the study of child sleep and development. A focal aim is to provide examples of longitudinal studies linking sleep with child development, which are presented in seven chapters of this volume. © 2015 The Society for Research in Child Development, Inc.

  6. Computation of triple differential cross-sections with the inclusion of exchange effects in atomic K-shell ionization by relativistic electrons for symmetric geometry

    Indian Academy of Sciences (India)

    S Dhar; M R Alam

    2007-09-01

    The triple differential cross-section for K-shell ionization of silver and copper atoms by relativistic electrons have been computed in the coplanar symmetric geometry with the inclusion of exchange effects following the multiple scattering theory of Das and Seal [1] multiplied by suitable spinors. Present computed results are marginally improved in some cases from the previous computed results [2]. Present results are compared with measured values [3] and with previous computation results [2]. Some other theoretical computational results are also presented here for comparison.

  7. High-Throughput Computational Design of Advanced Functional Materials: Topological Insulators and Two-Dimensional Electron Gas Systems

    Science.gov (United States)

    Yang, Kesong

    As a rapidly growing area of materials science, high-throughput (HT) computational materials design is playing a crucial role in accelerating the discovery and development of novel functional materials. In this presentation, I will first introduce the strategy of HT computational materials design, and take the HT discovery of topological insulators (TIs) as a practical example to show the usage of such an approach. Topological insulators are one of the most studied classes of novel materials because of their great potential for applications ranging from spintronics to quantum computers. Here I will show that, by defining a reliable and accessible descriptor, which represents the topological robustness or feasibility of the candidate, and by searching the quantum materials repository aflowlib.org, we have automatically discovered 28 TIs (some of them already known) in five different symmetry families. Next, I will talk about our recent research work on the HT computational design of the perovskite-based two-dimensional electron gas (2DEG) systems. The 2DEG formed on the perovskite oxide heterostructure (HS) has potential applications in next-generation nanoelectronic devices. In order to achieve practical implementation of the 2DEG in the device design, desired physical properties such as high charge carrier density and mobility are necessary. Here I show that, using the same strategy with the HT discovery of TIs, by introducing a series of combinatorial descriptors, we have successfully identified a series of candidate 2DEG systems based on the perovskite oxides. This work provides another exemplar of applying HT computational design approach for the discovery of advanced functional materials.

  8. Using the Electronic Industry Code of Conduct to Evaluate Green Supply Chain Management: An Empirical Study of Taiwan’s Computer Industry

    OpenAIRE

    Ching-Ching Liu; Yue-Hwa Yu; Wernick, Iddo K.; Ching-Yuan Chang

    2015-01-01

    Electronics companies throughout Asia recognize the benefits of Green Supply Chain Management (GSCM) for gaining competitive advantage. A large majority of electronics companies in Taiwan have recently adopted the Electronic Industry Citizenship Coalition (EICC) Code of Conduct for defining and managing their social and environmental responsibilities throughout their supply chains. We surveyed 106 Tier 1 suppliers to the Taiwanese computer industry to determine their environmental performance...

  9. The role of electrostatics in TrxR electron transfer mechanism: A computational approach.

    Science.gov (United States)

    Teixeira, Vitor H; Capacho, Ana Sofia C; Machuqueiro, Miguel

    2016-12-01

    Thioredoxin reductase (TrxR) is an important enzyme in the control of the intracellular reduced redox environment. It transfers electrons from NADPH to several molecules, including its natural partner, thioredoxin. Although there is a generally accepted model describing how the electrons are transferred along TrxR, which involves a flexible arm working as a "shuttle," the molecular details of such mechanism are not completely understood. In this work, we use molecular dynamics simulations with Poisson-Boltzmann/Monte Carlo pKa calculations to investigate the role of electrostatics in the electron transfer mechanism. We observed that the combination of redox/protonation states of the N-terminal (FAD and Cys59/64) and C-terminal (Cys497/Selenocysteine498) redox centers defines the preferred relative positions and allows for the flexible arm to work as the desired "shuttle." Changing the redox/ionization states of those key players, leads to electrostatic triggers pushing the arm into the pocket when oxidized, and pulling it out, once it has been reduced. The calculated pKa values for Cys497 and Selenocysteine498 are 9.7 and 5.8, respectively, confirming that the selenocysteine is indeed deprotonated at physiological pH. This can be an important advantage in terms of reactivity (thiolate/selenolate are more nucleophilic than thiol/selenol) and ability to work as an electrostatic trigger (the "shuttle" mechanism) and may be the reason why TrxR uses selenium instead of sulfur. Proteins 2016; 84:1836-1843. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  10. Computational Dosimetry for Electron Microbeams: Monte-Carlo Track Simulation with Confocal Microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Miller, John H.; Wilson, W E.; Lynch, D J.; Resat, Marianne S.; Trease, Harold E.

    2001-10-15

    Both in vitro and in vivo experiments show that cells that do not receive energy directly from the radiation field (bystanders) respond to radiation exposure. This effect is most easily demonstrated with radiation fields composed of particles with high linear energy transfer (LET) that traverse only a few cells before they are stopped. Even at a moderate fluence of high-LET radiation only a small fraction of cells in the irradiated population are hit; hence, many bystanders are present. Low-LET radiation tends to generate a homogeneous distribution of dose at the cellular level so that identifying bystanders is much more difficult than in experiments with the same fluence of high-LET radiation. Experiments are underway at several laboratories to characterize bystander responses induced by low-LET radiation. At the Pacific Northwest National Laboratory, experiments of this type are being carried out with an electron microbeam. A cell selected to receive energy directly from the irradiation source is placed over a hole in a mask that covers an electron gun. Monte Carlo simulations by Miller et al.(1) suggest that individual mammalian cells in a confluent monolayer could be targeted for irradiation by 25 to 100 keV electrons with minimal dose leakage to their neighbors. These calculations were based on a simple model of the cellular monolayer in which cells were assumed to be cylindrically symmetric with concentric cytoplasm and nucleus. Radial profiles, the lateral extent of cytoplasm and nucleus as a function of depth into a cell, were obtained from confocal microscopy of HeLa-cell monolayers.

  11. Molecular ions in ultracold atomic gases: computed electronic interactions for \\MgHion with Rb

    CERN Document Server

    Tacconi, Mario

    2007-01-01

    The electronic structures of the manifold of potential energy surfaces generated in the lower energy range by the interaction of the MgH$^+$(X$^1\\Sigma^+$) cationic molecule with Rb($^2$S), neutral atom are obtained over a broad range of Jacobi coordinates from strongly correlated \\emph{ab initio} calculations which use a Multireference (MR) wavefunction within a Complete Active Space (CAS) approach. The relative features of the lowest five surfaces are analyzed in terms of possible collisional outcomes when employed to model the ultracold dynamics of ionic molecular partners.

  12. A computer code to calculate the fast induced signals by electron swarms in gases

    Energy Technology Data Exchange (ETDEWEB)

    Tobias, Carmen C.B. [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Mangiarotti, Alessio [Universidade de Coimbra (Portugal). Dept. de Fisica. Lab. de Instrumentacao e Fisica Experimental de Particulas

    2010-07-01

    Full text: The study of electron transport parameters (i.e. drift velocity, diffusion coefficients and first Townsend coefficient) in gases is very important in several areas of applied nuclear science. For example, they are a relevant input to the design of particle detector employing micro-structures (MSGC's, micromegas, GEM's) and RPC's (resistive plate chambers). Moreover, if the data are accurate and complete enough, they can be used to derive a set of electron impact cross-sections with their energy dependence, that are a key ingredient in micro-dosimetry calculations. Despite the fundamental need of such data and the long age of the field, the gases of possible interest are so many and the effort of obtaining good quality data so time demanding, that an important contribution can still be made. As an example, electrons drift velocity at moderate field strengths (up to 50 Td) in pure Isobutane (a tissue equivalent gas) has been measured only recently by the IPEN-LIP collaboration using a dedicated setup. The transport parameters are derived from the recorded electric pulse induced by a swarm started with a pulsed laser shining on the cathode. To aid the data analysis, a special code has been developed to calculate the induced pulse by solving the electrons continuity equation including growth, drift and diffusion. A realistic profile of the initial laser beam is taken into account as well as the boundary conditions at the cathode and anode. The approach is either semi-analytic, based on the expression derived by P. H. Purdie and J. Fletcher, or fully numerical, using a finite difference scheme improved over the one introduced by J. de Urquijo et al. The agreement between the two will be demonstrated under typical conditions for the mentioned experimental setup. A brief discussion on the stability of the finite difference scheme will be given. The new finite difference scheme allows a detailed investigation of the importance of back diffusion to

  13. Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach.

    Science.gov (United States)

    Avila Ferrer, Francisco José; Improta, Roberto; Santoro, Fabrizio; Barone, Vincenzo

    2011-10-14

    Starting from Marcus's relationship connecting the inhomogeneous broadening with the solvent reorganization energy and exploiting recent state-specific developments in PCM/TD-DFT calculations, we propose a procedure to estimate the polar broadening of optical transitions. When applied to two representative molecular probes, coumarin C153 and 4-aminophthalimide, in different solvents, our approach provides for the polar broadening values fully consistent with the experimental ones. Thanks to these achievements, for the first time fully ab initio vibrationally resolved absorption spectra in solution are computed, obtaining spectra for coumarin C153 in remarkable agreement with experiments.

  14. Geometrical and Electronic Structures of MnS3(-/0) Clusters from Computational Chemistry and Photoelectron Spectroscopy.

    Science.gov (United States)

    Tran, Van Tan; Tran, Quoc Tri

    2016-05-26

    The B3LYP functional and CASPT2 method have been applied to investigate the geometrical and electronic structures of η(2)-(S2)MnS(-/0), η(2)-(S3)Mn(-/0), and MnS3(-/0) isomers of MnS3(-/0) clusters. The ground state of the anionic cluster is computed to be the (5)B2 of η(2)-(S2)MnS(-) isomer, whereas that of the anionic cluster is calculated to be the (4)B1 of the same isomer. The photoelectron spectrum of MnS3(-) cluster is interpreted by electron detachment processes from the most stable η(2)-(S2)MnS(-) and from the metastable η(2)-(S3)Mn(-) and MnS3(-) isomers. The first and second bands with low intensities are, respectively, attributed to the (7)A' → (6)A' and (7)A' → (8)A' transitions within the η(2)-(S3)Mn(-/0) isomers. The third band with the highest intensity in the spectrum can be assigned to the (5)B2 → (4)B1, (5)B2 → (6)B1, and (5)B2 → (4)A2 transitions within the most stable η(2)-(S2)MnS(-/0) isomers, the (3)B1 → (2)A1 transition within the metastable MnS3(-/0) isomers, and the (7)A' → 3(6)A' transition within the metastable η(2)-(S3)Mn(-/0) isomers. Because the η(2)-(S2)MnS(-) is computed to be the most stable isomer of the MnS3(-) cluster, we believe that the highest intensity third band in the spectrum is mainly the result of electron detachments from this isomer.

  15. COMPUTING

    CERN Multimedia

    Matthias Kasemann

    Overview The main focus during the summer was to handle data coming from the detector and to perform Monte Carlo production. The lessons learned during the CCRC and CSA08 challenges in May were addressed by dedicated PADA campaigns lead by the Integration team. Big improvements were achieved in the stability and reliability of the CMS Tier1 and Tier2 centres by regular and systematic follow-up of faults and errors with the help of the Savannah bug tracking system. In preparation for data taking the roles of a Computing Run Coordinator and regular computing shifts monitoring the services and infrastructure as well as interfacing to the data operations tasks are being defined. The shift plan until the end of 2008 is being put together. User support worked on documentation and organized several training sessions. The ECoM task force delivered the report on “Use Cases for Start-up of pp Data-Taking” with recommendations and a set of tests to be performed for trigger rates much higher than the ...

  16. COMPUTING

    CERN Multimedia

    M. Kasemann

    Introduction A large fraction of the effort was focused during the last period into the preparation and monitoring of the February tests of Common VO Computing Readiness Challenge 08. CCRC08 is being run by the WLCG collaboration in two phases, between the centres and all experiments. The February test is dedicated to functionality tests, while the May challenge will consist of running at all centres and with full workflows. For this first period, a number of functionality checks of the computing power, data repositories and archives as well as network links are planned. This will help assess the reliability of the systems under a variety of loads, and identifying possible bottlenecks. Many tests are scheduled together with other VOs, allowing the full scale stress test. The data rates (writing, accessing and transfer¬ring) are being checked under a variety of loads and operating conditions, as well as the reliability and transfer rates of the links between Tier-0 and Tier-1s. In addition, the capa...

  17. COMPUTING

    CERN Multimedia

    P. MacBride

    The Computing Software and Analysis Challenge CSA07 has been the main focus of the Computing Project for the past few months. Activities began over the summer with the preparation of the Monte Carlo data sets for the challenge and tests of the new production system at the Tier-0 at CERN. The pre-challenge Monte Carlo production was done in several steps: physics generation, detector simulation, digitization, conversion to RAW format and the samples were run through the High Level Trigger (HLT). The data was then merged into three "Soups": Chowder (ALPGEN), Stew (Filtered Pythia) and Gumbo (Pythia). The challenge officially started when the first Chowder events were reconstructed on the Tier-0 on October 3rd. The data operations teams were very busy during the the challenge period. The MC production teams continued with signal production and processing while the Tier-0 and Tier-1 teams worked on splitting the Soups into Primary Data Sets (PDS), reconstruction and skimming. The storage sys...

  18. COMPUTING

    CERN Multimedia

    Contributions from I. Fisk

    2012-01-01

    Introduction The start of the 2012 run has been busy for Computing. We have reconstructed, archived, and served a larger sample of new data than in 2011, and we are in the process of producing an even larger new sample of simulations at 8 TeV. The running conditions and system performance are largely what was anticipated in the plan, thanks to the hard work and preparation of many people. Heavy ions Heavy Ions has been actively analysing data and preparing for conferences.  Operations Office Figure 6: Transfers from all sites in the last 90 days For ICHEP and the Upgrade efforts, we needed to produce and process record amounts of MC samples while supporting the very successful data-taking. This was a large burden, especially on the team members. Nevertheless the last three months were very successful and the total output was phenomenal, thanks to our dedicated site admins who keep the sites operational and the computing project members who spend countless hours nursing the...

  19. COMPUTING

    CERN Multimedia

    I. Fisk

    2012-01-01

      Introduction Computing activity has been running at a sustained, high rate as we collect data at high luminosity, process simulation, and begin to process the parked data. The system is functional, though a number of improvements are planned during LS1. Many of the changes will impact users, we hope only in positive ways. We are trying to improve the distributed analysis tools as well as the ability to access more data samples more transparently.  Operations Office Figure 2: Number of events per month, for 2012 Since the June CMS Week, Computing Operations teams successfully completed data re-reconstruction passes and finished the CMSSW_53X MC campaign with over three billion events available in AOD format. Recorded data was successfully processed in parallel, exceeding 1.2 billion raw physics events per month for the first time in October 2012 due to the increase in data-parking rate. In parallel, large efforts were dedicated to WMAgent development and integrati...

  20. COMPUTING

    CERN Document Server

    2010-01-01

    Introduction Just two months after the “LHC First Physics” event of 30th March, the analysis of the O(200) million 7 TeV collision events in CMS accumulated during the first 60 days is well under way. The consistency of the CMS computing model has been confirmed during these first weeks of data taking. This model is based on a hierarchy of use-cases deployed between the different tiers and, in particular, the distribution of RECO data to T1s, who then serve data on request to T2s, along a topology known as “fat tree”. Indeed, during this period this model was further extended by almost full “mesh” commissioning, meaning that RECO data were shipped to T2s whenever possible, enabling additional physics analyses compared with the “fat tree” model. Computing activities at the CMS Analysis Facility (CAF) have been marked by a good time response for a load almost evenly shared between ALCA (Alignment and Calibration tasks - highest p...

  1. COMPUTING

    CERN Multimedia

    I. Fisk

    2013-01-01

    Computing operation has been lower as the Run 1 samples are completing and smaller samples for upgrades and preparations are ramping up. Much of the computing activity is focusing on preparations for Run 2 and improvements in data access and flexibility of using resources. Operations Office Data processing was slow in the second half of 2013 with only the legacy re-reconstruction pass of 2011 data being processed at the sites.   Figure 1: MC production and processing was more in demand with a peak of over 750 Million GEN-SIM events in a single month.   Figure 2: The transfer system worked reliably and efficiently and transferred on average close to 520 TB per week with peaks at close to 1.2 PB.   Figure 3: The volume of data moved between CMS sites in the last six months   The tape utilisation was a focus for the operation teams with frequent deletion campaigns from deprecated 7 TeV MC GEN-SIM samples to INVALID datasets, which could be cleaned up...

  2. Monte Carlo computer simulations and electron microscopy of colloidal cluster formation via emulsion droplet evaporation

    Science.gov (United States)

    Schwarz, Ingmar; Fortini, Andrea; Wagner, Claudia Simone; Wittemann, Alexander; Schmidt, Matthias

    2011-12-01

    We consider a theoretical model for a binary mixture of colloidal particles and spherical emulsion droplets. The hard sphere colloids interact via additional short-ranged attraction and long-ranged repulsion. The droplet-colloid interaction is an attractive well at the droplet surface, which induces the Pickering effect. The droplet-droplet interaction is a hard-core interaction. The droplets shrink in time, which models the evaporation of the dispersed (oil) phase, and we use Monte Carlo simulations for the dynamics. In the experiments, polystyrene particles were assembled using toluene droplets as templates. The arrangement of the particles on the surface of the droplets was analyzed with cryogenic field emission scanning electron microscopy. Before evaporation of the oil, the particle distribution on the droplet surface was found to be disordered in experiments, and the simulations reproduce this effect. After complete evaporation, ordered colloidal clusters are formed that are stable against thermal fluctuations. Both in the simulations and with field emission scanning electron microscopy, we find stable packings that range from doublets, triplets, and tetrahedra to complex polyhedra of colloids. The simulated cluster structures and size distribution agree well with the experimental results. We also simulate hierarchical assembly in a mixture of tetrahedral clusters and droplets, and find supercluster structures with morphologies that are more complex than those of clusters of single particles.

  3. Computer Simulations of Molecular Electronic Devices in Vacuum and in Organic Solvents

    Science.gov (United States)

    Wang, Huachuan

    The main aim of this dissertation is to study the structure and dynamics of molecular electronic devices in vacuum and in solvent environment, with special focus on the mechanical properties and cross-section geometries of the break-junction down to the atomic level. The problem statement relies on how to overcome the limitations of observations from experiments, to interpret and reduce the gap between experiential measurements and theoretical studies. In order to reach this goal, a molecular system involving gold nano-electrodes, organic dithiol molecules and a driving-spring model has been built based on the experimental set-up of the break junction (BJ) technique. This technique can be classified as the mechanical controllable break junction (MCBJ) and scanning tunneling / atomic force microscope break junction (STM/AFM-BJ). We then generated self-assembled monolayers and molecular junctions by combining grand-canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulation. These approaches allow us to calibrate the structure and dynamics of molecular junctions under multiple environmental factors simultaneously. In the final stage, conductance calculations are performed using the density functional theory (DFT) in combination with the Green's function techniques. The intermediate molecular junction structures could be used to perform electronic transport calculations to eventually close the force-structure-conductance loop.

  4. COMPUTING

    CERN Multimedia

    I. Fisk

    2011-01-01

    Introduction The Computing Team successfully completed the storage, initial processing, and distribution for analysis of proton-proton data in 2011. There are still a variety of activities ongoing to support winter conference activities and preparations for 2012. Heavy ions The heavy-ion run for 2011 started in early November and has already demonstrated good machine performance and success of some of the more advanced workflows planned for 2011. Data collection will continue until early December. Facilities and Infrastructure Operations Operational and deployment support for WMAgent and WorkQueue+Request Manager components, routinely used in production by Data Operations, are provided. The GlideInWMS and components installation are now deployed at CERN, which is added to the GlideInWMS factory placed in the US. There has been new operational collaboration between the CERN team and the UCSD GlideIn factory operators, covering each others time zones by monitoring/debugging pilot jobs sent from the facto...

  5. Electronic stopping power calculation for water under the Lindhard formalism for application in proton computed tomography

    Science.gov (United States)

    Guerrero, A. F.; Mesa, J.

    2016-07-01

    Because of the behavior that charged particles have when they interact with biological material, proton therapy is shaping the future of radiation therapy in cancer treatment. The planning of radiation therapy is made up of several stages. The first one is the diagnostic image, in which you have an idea of the density, size and type of tumor being treated; to understand this it is important to know how the particles beam interacts with the tissue. In this work, by using de Lindhard formalism and the Y.R. Waghmare model for the charge distribution of the proton, the electronic stopping power (SP) for a proton beam interacting with a liquid water target in the range of proton energies 101 eV - 1010 eV taking into account all the charge states is calculated.

  6. Computation of total electron scattering cross sections for molecules of astrophysical relevance

    Energy Technology Data Exchange (ETDEWEB)

    Vinodkumar, M [V. P. and R. P. T. P. Science College, Vallabh Vidyanagar-388 120 (India); Limbachiya, C [P. S. Science College, Kadi- 382 715 (India); Joshipura, K N; Gangopadhyay, S [Department of physics, Sardar Patel University, Vallabh Vidyanagar-388 120 (India); Vaishnav, B [VPMP Polytechnic, Near Government ITI, Sector - 15, Gandhinagar - 382 015 (India)], E-mail: minaxivinod@yahoo.co.in

    2008-05-15

    In this paper we report calculations of various total cross sections namely total elastic (Q{sub el}), total ionization (Q{sub ion}), total (complete) cross sections (Q{sub T}) and grand total cross sections (Q{sub TOT}) for the impact of electrons on methyl compounds namely, methanol, methylamine and total ionization cross sections on reactive diatomic radical SO and SO{sub 2} molecule at energies from circa threshold to 2000 eV. We have employed the 'Spherical Complex Optical Potential' (SCOP) formalism to evaluate Q{sub el}, Q{sub inel}, Q{sub T} and Q{sub TOT} and used our semi-empirical, 'Complex Spherical Potential - ionization contribution' (CSP-ic) method to derive Q{sub ion}. These results are compared with available experimental and other theoretical data and overall good agreement is observed.

  7. Synthesis of Novel Derivatives of Carbazole-Thiophene, Their Electronic Properties, and Computational Studies

    Directory of Open Access Journals (Sweden)

    E. F. Damit

    2016-01-01

    Full Text Available A series of carbazole-thiophene dimers, P1–P9, were synthesized using Suzuki-Miyaura and Ullmann coupling reactions. In P1–P9, carbazole-thiophenes were linked at the N-9 position for different core groups via biphenyl, dimethylbiphenyl, and phenyl. Electronic properties were evaluated by UV-Vis, cyclic voltammogram, and theoretical calculations. Particularly, the effects of conjugation connectivity on photophysical and electrochemical properties, as well as the correlation between carbazole-thiophene and the core, were studied. Carbazole connecting with thiophenes at the 3,6-positions and the phenyl group as a core group leads to increased stabilization of HOMO and LUMO energy levels where the bandgap (ΔE is significantly reduced.

  8. Electronic characterisation and computer modelling of thin film materials and devices for optoelectronic applications

    CERN Document Server

    Zollondz, J

    2001-01-01

    lock-in techniques. A comparison was made of the two-beam photogating experiment, with a single beam current-voltage measurement, which is also influenced by trapped space charge, as indicators of defect distributions. It was found that the photogating measurement is a more accurate indicator of the distribution of space charge, and hence defects, within a device. Application of the photogating effect in a colour detector is introduced and detector structure proposed. The simple structure and the thin film technique of a-Si:H deposition suggests the possibility of a low cost photodetector with high colour resolution. Double beam collection efficiency measurements have been carried out on hydrogenated amorphous silicon p-i-n devices. Apparent collection efficiencies higher than unity were observed, and explained by a process identified as photogating, in which a low intensity weakly absorbed probe beam modulates the photocurrent produced by a high intensity strongly absorbed bias beam. Computer simulations wer...

  9. Computation of electronic structure and magnetic properties of strongly correlated materials with LDA+DMFT method

    Science.gov (United States)

    Skornyakov, S. L.; Anisimov, V. I.

    2015-04-01

    In this review, we describe general ideas of the LDA+DMFT method which merges dynamical mean-field theory (DMFT) and density functional theory (in particular the local density approximation (LDA)). Nowadays, the LDA+DMFT computational scheme is the most powerful numerical tool for studying physical properties of real materials and chemical compounds. It incorporates the advantage of DMFT to treat the full range of local dynamical Coulomb correlations and the ability of band methods to describe material-specific band dispersion caused by the lattice periodicity. We briefly discuss underlying physical ideas of LDA+DMFT and its mathematical implementation. Then different algorithms applied to solution of the DMFT impurity problem are briefly described. We then give examples of successful applications of the LDA+DMFT method to study spectral and magnetic properties of recently synthesized compounds like pnictide superconductors as well as classic charge-transfer systems NiO and MnO.

  10. The Pharmacokinetics of Second-Generation Long-Acting Injectable Antipsychotics: Limitations of Monograph Values.

    Science.gov (United States)

    Lee, Lik Hang N; Choi, Charles; Collier, Abby C; Barr, Alasdair M; Honer, William G; Procyshyn, Ric M

    2015-12-01

    Product monographs (also known by terms such as Summary of Product Characteristics and Highlights of Prescribing Information, depending on the jurisdiction) provide essential information to ensure the safe and effective use of a drug. Medical practitioners often rely on these monographs for guidance on matters related to pharmacokinetics as well as indications, contraindications, clinical pharmacology, and adverse reactions. The clinical and scientific information found within these documents, forming the basis for decision making, are presumed to be derived from well-designed studies. The objective of this review is to examine the source and validity of the pharmacokinetic data used in establishing the half-lives and times to steady-state reported in the product monographs of second-generation long-acting injectable antipsychotics. Thus, we have critically evaluated the clinical trials from which the pharmacokinetic parameters listed in the product monographs were determined. In many cases, the pharmacokinetic information presented in product monographs is of limited use to clinicians wishing to optimize the effectiveness and tolerability of second-generation long-acting injectable antipsychotics. Under such circumstances, off-label prescribing practices may actually produce better clinical outcomes than if decisions were made based on the product monographs alone.

  11. A Comprehensive List of Items to be Included on a Pediatric Drug Monograph.

    Science.gov (United States)

    Kelly, Lauren E; Ito, Shinya; Woods, David; Nunn, Anthony J; Taketomo, Carol; de Hoog, Matthijs; Offringa, Martin

    2017-01-01

    Children require special considerations for drug prescribing. Drug information summarized in a formulary containing drug monographs is essential for safe and effective prescribing. Currently, little is known about the information needs of those who prescribe and administer medicines to children. Our primary objective was to identify a list of important and relevant items to be included in a pediatric drug monograph. Following the establishment of an expert steering committee and an environmental scan of adult and pediatric formulary monograph items, 46 participants from 25 countries were invited to complete a 2-round Delphi survey. Questions regarding source of prescribing information and importance of items were recorded. An international consensus meeting to vote on and finalize the items list with the steering committee followed. Pediatric formularies are most commonly the first resource consulted for information on medication used in children by 31 Delphi participants. After the Delphi rounds, 116 items were identified to be included in a comprehensive pediatric drug monograph, including general information, adverse drug reactions, dosages, precautions, drug-drug interactions, formulation, and drug properties. Health care providers identified 116 monograph items as important for prescribing medicines for children by an international consensus-based process. This information will assist in setting standards for the creation of new pediatric drug monographs for international application and for those involved in pediatric formulary development.

  12. Three Evidence Based Methods to Compensate for a Lack of Subject Background when Ordering Chemistry Monographs

    Directory of Open Access Journals (Sweden)

    Robert A. Wright

    2008-09-01

    Full Text Available Objective – The aim of this article is to present evidence based methods for the selection of chemistry monographs, particularly for librarians lacking a background in chemistry. These methods will be described in detail, their practical application illustrated, and their efficacy tested by analyzing circulation data.Methods – Two hundred and ninety-five chemistry monographs were selected between 2005 and 2007 using rigorously-applied evidence based methods involving the Library's integrated library system (ILS, Google, and SciFinder Scholar. The average circulation rate of this group of monographs was compared to the average circulation rate of 254 chemistry monographs selected between 2002 and 2004 when the methods were not used or were in an incomplete state of development.Results – Circulations/month were on average 9% greater in the cohort of monographs selected with the rigorously-applied evidence based methods. Further statistical analysis, however, finds that this result can not be attributed to the different application of these methods. Conclusion – The methods discussed in this article appear to provide an evidence base for the selection of chemistry monographs, but their application does not change circulation rates in a statistically significant way. Further research is needed to determine if this lack of statistical significance is real or a product of the organic development and application of these methods over time, making definitive comparisons difficult.

  13. Computational Intelligence Paradigms in Advanced Pattern Classification

    CERN Document Server

    Jain, Lakhmi

    2012-01-01

    This monograph presents selected areas of application of pattern recognition and classification approaches including handwriting recognition, medical image analysis and interpretation, development of cognitive systems for image computer understanding, moving object detection, advanced image filtration and intelligent multi-object labelling and classification. It is directed to the scientists, application engineers, professors, professors and students will find this book useful.

  14. Modelling of pathologies of the nervous system by the example of computational and electronic models of elementary nervous systems

    Energy Technology Data Exchange (ETDEWEB)

    Shumilov, V. N., E-mail: vnshumilov@rambler.ru; Syryamkin, V. I., E-mail: maximus70sir@gmail.com; Syryamkin, M. V., E-mail: maximus70sir@gmail.com [National Research Tomsk State University, 634050, Tomsk, Lenin Avenue, 36 (Russian Federation)

    2015-11-17

    The paper puts forward principles of action of devices operating similarly to the nervous system and the brain of biological systems. We propose an alternative method of studying diseases of the nervous system, which may significantly influence prevention, medical treatment, or at least retardation of development of these diseases. This alternative is to use computational and electronic models of the nervous system. Within this approach, we represent the brain in the form of a huge electrical circuit composed of active units, namely, neuron-like units and connections between them. As a result, we created computational and electronic models of elementary nervous systems, which are based on the principles of functioning of biological nervous systems that we have put forward. Our models demonstrate reactions to external stimuli and their change similarly to the behavior of simplest biological organisms. The models possess the ability of self-training and retraining in real time without human intervention and switching operation/training modes. In our models, training and memorization take place constantly under the influence of stimuli on the organism. Training is without any interruption and switching operation modes. Training and formation of new reflexes occur by means of formation of new connections between excited neurons, between which formation of connections is physically possible. Connections are formed without external influence. They are formed under the influence of local causes. Connections are formed between outputs and inputs of two neurons, when the difference between output and input potentials of excited neurons exceeds a value sufficient to form a new connection. On these grounds, we suggest that the proposed principles truly reflect mechanisms of functioning of biological nervous systems and the brain. In order to confirm the correspondence of the proposed principles to biological nature, we carry out experiments for the study of processes of

  15. Modelling of pathologies of the nervous system by the example of computational and electronic models of elementary nervous systems

    Science.gov (United States)

    Shumilov, V. N.; Syryamkin, V. I.; Syryamkin, M. V.

    2015-11-01

    The paper puts forward principles of action of devices operating similarly to the nervous system and the brain of biological systems. We propose an alternative method of studying diseases of the nervous system, which may significantly influence prevention, medical treatment, or at least retardation of development of these diseases. This alternative is to use computational and electronic models of the nervous system. Within this approach, we represent the brain in the form of a huge electrical circuit composed of active units, namely, neuron-like units and connections between them. As a result, we created computational and electronic models of elementary nervous systems, which are based on the principles of functioning of biological nervous systems that we have put forward. Our models demonstrate reactions to external stimuli and their change similarly to the behavior of simplest biological organisms. The models possess the ability of self-training and retraining in real time without human intervention and switching operation/training modes. In our models, training and memorization take place constantly under the influence of stimuli on the organism. Training is without any interruption and switching operation modes. Training and formation of new reflexes occur by means of formation of new connections between excited neurons, between which formation of connections is physically possible. Connections are formed without external influence. They are formed under the influence of local causes. Connections are formed between outputs and inputs of two neurons, when the difference between output and input potentials of excited neurons exceeds a value sufficient to form a new connection. On these grounds, we suggest that the proposed principles truly reflect mechanisms of functioning of biological nervous systems and the brain. In order to confirm the correspondence of the proposed principles to biological nature, we carry out experiments for the study of processes of

  16. COMPUTING

    CERN Multimedia

    M. Kasemann

    CMS relies on a well functioning, distributed computing infrastructure. The Site Availability Monitoring (SAM) and the Job Robot submission have been very instrumental for site commissioning in order to increase availability of more sites such that they are available to participate in CSA07 and are ready to be used for analysis. The commissioning process has been further developed, including "lessons learned" documentation via the CMS twiki. Recently the visualization, presentation and summarizing of SAM tests for sites has been redesigned, it is now developed by the central ARDA project of WLCG. Work to test the new gLite Workload Management System was performed; a 4 times increase in throughput with respect to LCG Resource Broker is observed. CMS has designed and launched a new-generation traffic load generator called "LoadTest" to commission and to keep exercised all data transfer routes in the CMS PhE-DEx topology. Since mid-February, a transfer volume of about 12 P...

  17. Computer modeling and electron microscopy of silicon surfaces irradiated by cluster ion impacts

    CERN Document Server

    Insepov, Z; Santeufemio, C; Jones, K S; Yamada, I

    2003-01-01

    A hybrid molecular dynamics model has been applied for modeling impacts of Ar and decaborane clusters, with energies ranging from 25 to 1500 eV/atom, impacting Si surfaces. Crater formation, sputtering, and the shapes of craters and rims were studied. Our simulation predicts that on a Si(1 0 0), craters are nearly triangular in cross-section, with the facets directed along the close-packed (1 1 1) planes. The Si(1 0 0) craters exhibit four fold symmetry. The craters on Si(1 1 1) surface are well rounded in cross-section and the top-view shows a complicated six fold or triangular image. The simulation results for individual gas cluster impacts were compared with experiments at low dose (10 sup 1 sup 0 ions/cm sup 2 charge fluence) for Ar impacts into Si(1 0 0) and Si(1 1 1) substrate surfaces. Atomic force microscopy and cross-sectional high-resolution transmission electron microscope imaging of individual gas cluster ion impacts into Si(1 0 0) and Si(1 1 1) substrate surfaces revealed faceting properties of t...

  18. Electron and ion transport equations in computational weakly-ionized plasmadynamics

    Energy Technology Data Exchange (ETDEWEB)

    Parent, Bernard [Department of Aerospace Engineering, Pusan National University, Busan 609-735 (Korea, Republic of); Macheret, Sergey O.; Shneider, Mikhail N. [Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544-5263 (United States)

    2014-02-15

    A new set of ion and electron transport equations is proposed to simulate steady or unsteady quasi-neutral or non-neutral multicomponent weakly-ionized plasmas through the drift–diffusion approximation. The proposed set of equations is advantaged over the conventional one by being considerably less stiff in quasi-neutral regions because it can be integrated in conjunction with a potential equation based on Ohm's law rather than Gauss's law. The present approach is advantaged over previous attempts at recasting the system by being applicable to plasmas with several types of positive ions and negative ions and by not requiring changes to the boundary conditions. Several test cases of plasmas enclosed by dielectrics and of glow discharges between electrodes show that the proposed equations yield the same solution as the standard equations but require 10 to 100 times fewer iterations to reach convergence whenever a quasi-neutral region forms. Further, several grid convergence studies indicate that the present approach exhibits a higher resolution (and hence requires fewer nodes to reach a given level of accuracy) when ambipolar diffusion is present. Because the proposed equations are not intrinsically linked to specific discretization or integration schemes and exhibit substantial advantages with no apparent disadvantage, they are generally recommended as a substitute to the fluid models in which the electric field is obtained from Gauss's law as long as the plasma remains weakly-ionized and unmagnetized.

  19. Comparing embodied greenhouse gas emissions of modern computing and electronics products.

    Science.gov (United States)

    Teehan, Paul; Kandlikar, Milind

    2013-05-07

    Information and communications technology (ICT) contributes substantially to global greenhouse gas (GHG) pollutant emissions, but it is time-consuming to estimate the environmental impacts caused by the production of ICT devices, and the literature lacks coverage for newer products. Using a process-sum life cycle assessment (LCA) approach, we estimate and compare the embodied GHG emissions of 11 ICT products, including large- and small-form-factor desktop and laptop personal computers, a thin client device, an LCD monitor, newer mobile devices (an Apple iPad, an iPod Touch, and an Amazon Kindle), a rack server, and a network switch. Full bills of materials are provided via hand disassembly and weighing and are mapped to processes in the ecoinvent v2.2 database to produce impact estimates. Results are analyzed to develop simplified impact estimation models using linear regressions based on product characteristics. A simple and robust linear relationship between mass and embodied emissions is identified; a more sophisticated linear model using display mass, battery mass, and circuit board mass as inputs is slightly more accurate. Embodied GHG emissions for newer products are 50-60% lower than corresponding older products with similar functionality, largely due to decreased material usage, especially reductions in integrated circuit content.

  20. A backward Monte Carlo method for efficient computation of runaway probabilities in runaway electron simulation

    Science.gov (United States)

    Zhang, Guannan; Del-Castillo-Negrete, Diego

    2016-10-01

    Kinetic descriptions of RE are usually based on the bounced-averaged Fokker-Planck model that determines the PDFs of RE in the 2 dimensional momentum space. Despite of the simplification involved, the Fokker-Planck equation can rarely be solved analytically and direct numerical approaches (e.g., continuum and particle-based Monte Carlo (MC)) can be time consuming specially in the computation of asymptotic-type observable including the runaway probability, the slowing-down and runaway mean times, and the energy limit probability. Here we present a novel backward MC approach to these problems based on backward stochastic differential equations (BSDEs). The BSDE model can simultaneously describe the PDF of RE and the runaway probabilities by means of the well-known Feynman-Kac theory. The key ingredient of the backward MC algorithm is to place all the particles in a runaway state and simulate them backward from the terminal time to the initial time. As such, our approach can provide much faster convergence than the brute-force MC methods, which can significantly reduce the number of particles required to achieve a prescribed accuracy. Moreover, our algorithm can be parallelized as easy as the direct MC code, which paves the way for conducting large-scale RE simulation. This work is supported by DOE FES and ASCR under the Contract Numbers ERKJ320 and ERAT377.

  1. Web-based computational chemistry education with CHARMMing III: Reduction potentials of electron transfer proteins.

    Science.gov (United States)

    Perrin, B Scott; Miller, Benjamin T; Schalk, Vinushka; Woodcock, H Lee; Brooks, Bernard R; Ichiye, Toshiko

    2014-07-01

    A module for fast determination of reduction potentials, E°, of redox-active proteins has been implemented in the CHARMM INterface and Graphics (CHARMMing) web portal (www.charmming.org). The free energy of reduction, which is proportional to E°, is composed of an intrinsic contribution due to the redox site and an environmental contribution due to the protein and solvent. Here, the intrinsic contribution is selected from a library of pre-calculated density functional theory values for each type of redox site and redox couple, while the environmental contribution is calculated from a crystal structure of the protein using Poisson-Boltzmann continuum electrostatics. An accompanying lesson demonstrates a calculation of E°. In this lesson, an ionizable residue in a [4Fe-4S]-protein that causes a pH-dependent E° is identified, and the E° of a mutant that would test the identification is predicted. This demonstration is valuable to both computational chemistry students and researchers interested in predicting sequence determinants of E° for mutagenesis.

  2. Web-based computational chemistry education with CHARMMing III: Reduction potentials of electron transfer proteins.

    Directory of Open Access Journals (Sweden)

    B Scott Perrin

    2014-07-01

    Full Text Available A module for fast determination of reduction potentials, E°, of redox-active proteins has been implemented in the CHARMM INterface and Graphics (CHARMMing web portal (www.charmming.org. The free energy of reduction, which is proportional to E°, is composed of an intrinsic contribution due to the redox site and an environmental contribution due to the protein and solvent. Here, the intrinsic contribution is selected from a library of pre-calculated density functional theory values for each type of redox site and redox couple, while the environmental contribution is calculated from a crystal structure of the protein using Poisson-Boltzmann continuum electrostatics. An accompanying lesson demonstrates a calculation of E°. In this lesson, an ionizable residue in a [4Fe-4S]-protein that causes a pH-dependent E° is identified, and the E° of a mutant that would test the identification is predicted. This demonstration is valuable to both computational chemistry students and researchers interested in predicting sequence determinants of E° for mutagenesis.

  3. Conceptual model of health information ethics as a basis for computer-based instructions for electronic patient record systems.

    Science.gov (United States)

    Okada, Mihoko; Yamamoto, Kazuko; Watanabe, Kayo

    2007-01-01

    A computer-based learning system called Electronic Patient Record (EPR) Laboratory has been developed for students to acquire knowledge and practical skills of EPR systems. The Laboratory is basically for self-learning. Among the subjects dealt with in the system is health information ethics. We consider this to be of the utmost importance for personnel involved in patient information handling. The variety of material on the subject has led to a problem in dealing with it in a methodical manner. In this paper, we present a conceptual model of health information ethics developed using UML to represent the semantics and the knowledge of the domain. Based on the model, we could represent the scope of health information ethics, give structure to the learning materials, and build a control mechanism for a test, fail and review cycle. We consider that the approach is applicable to other domains.

  4. You and me and the computer makes three: variations in exam room use of the electronic health record.

    Science.gov (United States)

    Saleem, Jason J; Flanagan, Mindy E; Russ, Alissa L; McMullen, Carmit K; Elli, Leora; Russell, Scott A; Bennett, Katelyn J; Matthias, Marianne S; Rehman, Shakaib U; Schwartz, Mark D; Frankel, Richard M

    2014-02-01

    Challenges persist on how to effectively integrate the electronic health record (EHR) into patient visits and clinical workflow, while maintaining patient-centered care. Our goal was to identify variations in, barriers to, and facilitators of the use of the US Department of Veterans Affairs (VA) EHR in ambulatory care workflow in order better to understand how to integrate the EHR into clinical work. We observed and interviewed 20 ambulatory care providers across three geographically distinct VA medical centers. Analysis revealed several variations in, associated barriers to, and facilitators of EHR use corresponding to different units of analysis: computer interface, team coordination/workflow, and organizational. We discuss our findings in the context of different units of analysis and connect variations in EHR use to various barriers and facilitators. Findings from this study may help inform the design of the next generation of EHRs for the VA and other healthcare systems.

  5. Microstructural characterization of electron beam-physical vapor deposition thermal barrier coatings through high-resolution computed microtomography

    Science.gov (United States)

    Kulkarni, Anand; Herman, Herbert; Decarlo, Francesco; Subramanian, Ramesh

    2004-07-01

    Thermal barrier coatings (TBCs), deposited using the electron beam-physical vapor deposition (EB-PVD) process, comprise a unique architecture of porosity capable of bridging the technological gap between insulation/life extension and prime reliance. The TBC microstructures consist of columnar structure, nucleated via vapor condensation, along with a high degree of intercolumnar porosity, thus providing enhanced stress relief on thermomechanical loading and also accommodating misfit stresses resulting from CTE mismatch. In this article, we report the characterization of these coatings using high-resolution synchrotron-based X-ray computed microtomography (XMT) at 1.3- µm resolution. Experiments focused on quantitative characterization/visualization of imperfections in these coatings and on the relative changes in microstructural features upon isothermal annealing. The influence of time/temperature of exposure was investigated and the results were correlated with elastic modulus.

  6. NTP-CERHR monograph on Soy Infant Formula.

    Science.gov (United States)

    2010-09-01

    Soy infant formula contains soy protein isolates and is fed to infants as a supplement to or replacement for human milk or cow milk. Soy protein isolates contains estrogenic isoflavones ("phytoestrogens") that occur naturally in some legumes, especially soybeans. Phytoestrogens are non-steroidal, estrogenic compounds. In plants, nearly all phytoestrogens are bound to sugar molecules and these phytoestrogen-sugar complexes are not generally considered hormonally active. Phytoestrogens are found in many food products in addition to soy infant formula, especially soy-based foods such as tofu, soy milk, and in some over-the-counter dietary supplements. Soy infant formula was selected for evaluation by the National Toxicology Program (NTP) because of the: (1)availability of large number of developmental toxicity studies in laboratory animals exposed to the isoflavones found in soy infant formula (namely, genistein) or other soy products, as well as a number of studies on human infants fed soy infant formula, (2)the availability of information on exposures in infants fed soy infant formula, and (3)public concern for effects on infant or child development. The NTP evaluation was conducted through its Center for the Evaluation of Risks to Human Reproduction (CERHR) and completed in September 2010. The results of this soy infant formula evaluation are published in an NTP Monograph. This document contains the NTP Brief on Soy Infant Formula, which presents NTP's opinion on the potential for exposure to soy infant formula to cause adverse developmental effects in humans. The NTP Monograph also contains an expert panel report prepared to assist the NTP in reaching conclusions on soy infant formula. The NTP concluded there is minimal concern for adverse effects on development in infants who consume soy infant formula. This level of concern represents a "2" on the five-level scale of concern used by the NTP that ranges from negligible concern ("1") to serious concern ("5"). This

  7. Spectral optimization for measuring electron density by the dual-energy computed tomography coupled with balanced filter method.

    Science.gov (United States)

    Saito, Masatoshi

    2009-08-01

    Dual-energy computed tomography (DECT) has the potential for measuring electron density distribution in a human body to predict the range of particle beams for treatment planning in proton or heavy-ion radiotherapy. However, thus far, a practical dual-energy method that can be used to precisely determine electron density for treatment planning in particle radiotherapy has not been developed. In this article, another DECT technique involving a balanced filter method using a conventional x-ray tube is described. For the spectral optimization of DECT using balanced filters, the author calculates beam-hardening error and air kerma required to achieve a desired noise level in electron density and effective atomic number images of a cylindrical water phantom with 50 cm diameter. The calculation enables the selection of beam parameters such as tube voltage, balanced filter material, and its thickness. The optimized parameters were applied to cases with different phantom diameters ranging from 5 to 50 cm for the calculations. The author predicts that the optimal combination of tube voltages would be 80 and 140 kV with Tb/Hf and Bi/Mo filter pairs for the 50-cm-diameter water phantom. When a single phantom calibration at a diameter of 25 cm was employed to cover all phantom sizes, maximum absolute beam-hardening errors were 0.3% and 0.03% for electron density and effective atomic number, respectively, over a range of diameters of the water phantom. The beam-hardening errors were 1/10 or less as compared to those obtained by conventional DECT, although the dose was twice that of the conventional DECT case. From the viewpoint of beam hardening and the tube-loading efficiency, the present DECT using balanced filters would be significantly more effective in measuring the electron density than the conventional DECT. Nevertheless, further developments of low-exposure imaging technology should be necessary as well as x-ray tubes with higher outputs to apply DECT coupled with the

  8. Tracking the Flow of Resources in Electronic Waste - The Case of End-of-Life Computer Hard Disk Drives.

    Science.gov (United States)

    Habib, Komal; Parajuly, Keshav; Wenzel, Henrik

    2015-10-20

    Recovery of resources, in particular, metals, from waste flows is widely seen as a prioritized option to reduce their potential supply constraints in the future. The current waste electrical and electronic equipment (WEEE) treatment system is more focused on bulk metals, where the recycling rate of specialty metals, such as rare earths, is negligible compared to their increasing use in modern products, such as electronics. This study investigates the challenges in recovering these resources in the existing WEEE treatment system. It is illustrated by following the material flows of resources in a conventional WEEE treatment plant in Denmark. Computer hard disk drives (HDDs) containing neodymium-iron-boron (NdFeB) magnets were selected as the case product for this experiment. The resulting output fractions were tracked until their final treatment in order to estimate the recovery potential of rare earth elements (REEs) and other resources contained in HDDs. The results further show that out of the 244 kg of HDDs treated, 212 kg comprising mainly of aluminum and steel can be finally recovered from the metallurgic process. The results further demonstrate the complete loss of REEs in the existing shredding-based WEEE treatment processes. Dismantling and separate processing of NdFeB magnets from their end-use products can be a more preferred option over shredding. However, it remains a technological and logistic challenge for the existing system.

  9. Induction-Detection Electron Spin Resonance with Sensitivity of 1000 Spins: En Route to Scalable Quantum Computations

    CERN Document Server

    Blank, Aharon; Shklyar, Roman; Twig, Ygal

    2013-01-01

    Spin-based quantum computation (QC) in the solid state is considered to be one of the most promising approaches to scalable quantum computers. However, it faces problems such as initializing the spins, selectively addressing and manipulating single spins, and reading out the state of the individual spins. We have recently sketched a scheme that potentially solves all of these problems5. This is achieved by making use of a unique phosphorus-doped 28Si sample (28Si:P), and applying powerful new electron spin resonance (ESR) techniques for parallel excitation, detection, and imaging in order to implement QCs and efficiently obtain their results. The beauty of our proposed scheme is that, contrary to other approaches, single-spin detection sensitivity is not required and a capability to measure signals of ~100-1000 spins is sufficient to implement it. Here we take the first experimental step towards the actual implementation of such scheme. We show that, by making use of the smallest ESR resonator constructed to ...

  10. Proposal for an ad hoc computer network in the military electronic systems department at the military academy applying bluetooth technology

    Directory of Open Access Journals (Sweden)

    Miroslav R. Terzić

    2011-01-01

    Full Text Available The historical development of the Bluetooth module is given in the introduction of this paper. The importance of the Bluetooth standard for wireless connection on small distances is shown as well. The organization of the Department of Military Electronic Systems is presented with its area of duties, subordinate sections and deployment. The concept of a local area network for this Department, using Bluetooth technology, includes network topology and working regimes based on the main characteristics and technical specifications for the connection with Bluetooth technology. The Department's disperse computer network is proposed as a scatter net where one piconetwork includes the Head of Department and the Heads of Sections while other piconetworks are formed from the Heads of Sections and their subordinates. The security aspect of the presented network deals with basic computer network attack categories, protection methods and aspects. The paper concludes with some recommendations for the local area network using Bluetooth technology with respect to its economical and security aspects as well as to the managing principles of the Department.

  11. Experiments and Computational Theory for Electrical Breakdown in Critical Components: THz Imaging of Electronic Plasmas.

    Energy Technology Data Exchange (ETDEWEB)

    Zutavern, Fred J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Hjalmarson, Harold P. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Bigman, Verle Howard [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Gallegos, Richard Joseph [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2016-11-01

    This report describes the development of ultra-short pulse laser (USPL) induced terahertz (THz) radiation to image electronic plasmas during electrical breakdown. The technique uses three pulses from two USPLs to (1) trigger the breakdown, (2) create a 2 picosecond (ps, 10 -12 s), THz pulse to illuminate the breakdown, and (3) record the THz image of the breakdown. During this three year internal research program, sub-picosecond jitter timing for the lasers, THz generation, high bandwidth (BW) diagnostics, and THz image acquisition was demonstrated. High intensity THz radiation was optically-induced in a pulse-charged gallium arsenide photoconductive switch. The radiation was collected, transported, concentrated, and co-propagated through an electro-optic crystal with an 800 nm USPL pulse whose polarization was rotated due to the spatially varying electric field of the THz image. The polarization modulated USPL pulse was then passed through a polarizer and the resulting spatially varying intensity was detected in a high resolution digital camera. Single shot images had a signal to noise of %7E3:1. Signal to noise was improved to %7E30:1 with several experimental techniques and by averaging the THz images from %7E4000 laser pulses internally and externally with the camera and the acquisition system (40 pulses per readout). THz shadows of metallic films and objects were also recorded with this system to demonstrate free-carrier absorption of the THz radiation and improve image contrast and resolution. These 2 ps THz pulses were created and resolved with 100 femtosecond (fs, 10 -15 s) long USPL pulses. Thus this technology has the capability to time-resolve extremely fast repetitive or single shot phenomena, such as those that occur during the initiation of electrical breakdown. The goal of imaging electrical breakdown was not reached during this three year project. However, plans to achieve this goal as part of a follow-on project are described in this document

  12. The UNO Aviation Monograph Series: The Airline Quality Rating 1998

    Science.gov (United States)

    Bowen, Brent D.; Headley, Dean E.

    1998-01-01

    The Airline Quality Rating (AQR) was developed and first announced in early 1991 as an objective method of comparing airline performance on combined multiple factors important to consumers. Development history and calculation details for the AQR rating system are detailed in The Airline Quality Rating 1991 issued in April, 1991, by the National Institute for Aviation Research at Wichita State University. This current report, Airline Quality Rating 1998, contains monthly Airline Quality Rating scores for 1997. Additional copies are available by contacting Wichita State University or University of Nebraska at Omaha. The Airline Quality Rating 1998 is a summary of month-by-month quality ratings for the ten major U.S. airlines operating during 1997. Using the Airline Quality Rating system and monthly performance data for each airline for the calendar year of 1997, individual and comparative ratings are reported. This research monograph contains a brief summary of the AQR methodology, detailed data and charts that track comparative quality for major airlines domestic operations for the 12 month period of 1997, and industry average results. Also, comparative Airline Quality Rating data for 1991 through 1996 are included to provide a longer term view of quality in the industry.

  13. The UNO Aviation Monograph Series: The Airline Quality Rating 1997

    Science.gov (United States)

    Bowen, Brent D.; Headley, Dean E.

    1997-01-01

    The Airline Quality Rating (AQR) was developed and first announced in early 1991 as an objective method of comparing airline performance on combined multiple factors important to consumers. Development history and calculation details for the AQR rating system are detailed in The Airline Quality Rating 1991 issued in April, 1991, by the National Institute for Aviation Research at Wichita State University. This current report, Airline Rating 1997, contains monthly Airline Quality Rating scores for 1996. Additional copies are available by contacting Wichita State University or the University of Nebraska at Omaha. The Airline Quality Rating (AQR) 1997 is a summary of a month-by-month quality ratings for the nine major domestic U.S. airlines operating during 1996. Using the Airline Quality Rating system and monthly performance data for each airline for the calendar year of 1996, individual and comparative ratings are reported. This research monograph contains a brief summary of the AQR methodology, detailed data and charts that track comparative quality for major domestic airlines across the 12 month period of 1996, and industry average results. Also comparative Airline Quality Rating data for 1991 through 1995 are included to provide a longer term view of quality in the industry.

  14. The DEPOSIT computer code: Calculations of electron-loss cross-sections for complex ions colliding with neutral atoms

    Science.gov (United States)

    Litsarev, Mikhail S.

    2013-02-01

    A description of the DEPOSIT computer code is presented. The code is intended to calculate total and m-fold electron-loss cross-sections (m is the number of ionized electrons) and the energy T(b) deposited to the projectile (positive or negative ion) during a collision with a neutral atom at low and intermediate collision energies as a function of the impact parameter b. The deposited energy is calculated as a 3D integral over the projectile coordinate space in the classical energy-deposition model. Examples of the calculated deposited energies, ionization probabilities and electron-loss cross-sections are given as well as the description of the input and output data. Program summaryProgram title: DEPOSIT Catalogue identifier: AENP_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENP_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 8726 No. of bytes in distributed program, including test data, etc.: 126650 Distribution format: tar.gz Programming language: C++. Computer: Any computer that can run C++ compiler. Operating system: Any operating system that can run C++. Has the code been vectorised or parallelized?: An MPI version is included in the distribution. Classification: 2.4, 2.6, 4.10, 4.11. Nature of problem: For a given impact parameter b to calculate the deposited energy T(b) as a 3D integral over a coordinate space, and ionization probabilities Pm(b). For a given energy to calculate the total and m-fold electron-loss cross-sections using T(b) values. Solution method: Direct calculation of the 3D integral T(b). The one-dimensional quadrature formula of the highest accuracy based upon the nodes of the Yacobi polynomials for the cosθ=x∈[-1,1] angular variable is applied. The Simpson rule for the φ∈[0,2π] angular variable is used. The Newton-Cotes pattern of the seventh order

  15. Modeling the Costs and Environmental Benefits of Disposal Options for End-of-Life Electronic Equipment: The Case of Used Computer Monitors

    OpenAIRE

    Palmer, Karen; Macauley, Molly; Shih, Jhih-Shyang; Cline, Sarah; Holsinger, Heather

    2001-01-01

    Managing the growing quantity of used electronic equipment poses challenges for waste management officials. In this paper, we focus on a large component of the electronic waste stream—computer monitors—and the disposal concerns associated with the lead embodied in cathode ray tubes (CRTs) used in most monitors. We develop a policy simulation model of consumers’ disposal options based on the costs of these options and their associated environmental impacts. For the stock of monitors disposed o...

  16. Parallelism in matrix computations

    CERN Document Server

    Gallopoulos, Efstratios; Sameh, Ahmed H

    2016-01-01

    This book is primarily intended as a research monograph that could also be used in graduate courses for the design of parallel algorithms in matrix computations. It assumes general but not extensive knowledge of numerical linear algebra, parallel architectures, and parallel programming paradigms. The book consists of four parts: (I) Basics; (II) Dense and Special Matrix Computations; (III) Sparse Matrix Computations; and (IV) Matrix functions and characteristics. Part I deals with parallel programming paradigms and fundamental kernels, including reordering schemes for sparse matrices. Part II is devoted to dense matrix computations such as parallel algorithms for solving linear systems, linear least squares, the symmetric algebraic eigenvalue problem, and the singular-value decomposition. It also deals with the development of parallel algorithms for special linear systems such as banded ,Vandermonde ,Toeplitz ,and block Toeplitz systems. Part III addresses sparse matrix computations: (a) the development of pa...

  17. 浅谈计算机在电子商务中的应用%Talking about the application of computer in electronic commerce

    Institute of Scientific and Technical Information of China (English)

    唐照霄; 陈婷

    2016-01-01

    计算机技术产业的发展带动全球化商务时代的发展,计算机利用网络用户的平台,对数据信息进行快速发展和提高,将信息产业、电子技术、全球用户联系到仪器,实现电子网络化商务平台的构建.这种网络化上的商业平台可以大大的提高商务价值,实现全球化的购买.各级政府认识到电子商务的重要性,针对电子支付方式进行开发和研究,制定合理的法律法规管理制度,逐步完善电子商务的管理水平,提高计算机在电子商务的应用价值.本文将针对计算机电子商务的应用标准内容进行分析,研究电子商务发展与计算机之间的关系,利用计算机、因特网实现全球化的电子商务发展.%The development of the computer technology industry to drive the development of the era of globalization,business,computer uses user network platform,rapid development and improvement of the information and data,the information industry,electronic technology,global user connections to the instrument,electronic network business platform construction.This network on the business platform can greatly enhance the value of business,to achieve the purchase of globalization.At all levels of government recognize the importance of electronic commerce,for electronic payment methods to carry out research and development and,formulate reasonable laws and regulations management system,and gradually improve the management level of electronic commerce,improve computer application in electronic commerce.This article will be aimed at the application standard of the computer electronic commerce to carry on the analysis, research the relationship between the development of the electronic commerce and the computer,using the computer, the Internet to realize the electronic commerce development of globalization.

  18. Electronic structure of nickel(II) and zinc(II) borohydrides from spectroscopic measurements and computational modeling.

    Science.gov (United States)

    Desrochers, Patrick J; Sutton, Christopher A; Abrams, Micah L; Ye, Shengfa; Neese, Frank; Telser, Joshua; Ozarowski, Andrew; Krzystek, J

    2012-03-05

    The previously reported Ni(II) complex, Tp*Ni(κ(3)-BH(4)) (Tp* = hydrotris(3,5-dimethylpyrazolyl)borate anion), which has an S = 1 spin ground state, was studied by high-frequency and -field electron paramagnetic resonance (HFEPR) spectroscopy as a solid powder at low temperature, by UV-vis-NIR spectroscopy in the solid state and in solution at room temperature, and by paramagnetic (11)B NMR. HFEPR provided its spin Hamiltonian parameters: D = 1.91(1) cm(-1), E = 0.285(8) cm(-1), g = [2.170(4), 2.161(3), 2.133(3)]. Similar, but not identical parameters were obtained for its borodeuteride analogue. The previously unreported complex, Tp*Zn(κ(2)-BH(4)), was prepared, and IR and NMR spectroscopy allowed its comparison with analogous closed shell borohydride complexes. Ligand-field theory was used to model the electronic transitions in the Ni(II) complex successfully, although it was less successful at reproducing the zero-field splitting (zfs) parameters. Advanced computational methods, both density functional theory (DFT) and ab initio wave function based approaches, were applied to these Tp*MBH(4) complexes to better understand the interaction between these metals and borohydride ion. DFT successfully reproduced bonding geometries and vibrational behavior of the complexes, although it was less successful for the spin Hamiltonian parameters of the open shell Ni(II) complex. These were instead best described using ab initio methods. The origin of the zfs in Tp*Ni(κ(3)-BH(4)) is described and shows that the relatively small magnitude of D results from several spin-orbit coupling (SOC) interactions of large magnitude, but with opposite sign. Spin-spin coupling (SSC) is also shown to be significant, a point that is not always appreciated in transition metal complexes. Overall, a picture of bonding and electronic structure in open and closed shell late transition metal borohydrides is provided, which has implications for the use of these complexes in catalysis and

  19. Preface to the first monograph: The Fourth Psychiatric Revolution

    Directory of Open Access Journals (Sweden)

    Ajai R. Singh

    2004-05-01

    the one hand, and cautious forays in the neurosciences, adoption and genetic studies on the other ( from where, hopefully, significant leads in understanding the aetiology of major psychiatric disorders must arise. Diagnostic refinement is a necessary step in this direction, as is use of sophisticated technology to aid the process.And yet, we know that psychiatry, its practitioners, and its patients, do not function in a vacuum. They interact with, and are influenced by, a wide range of complex, interlinked, social and interpersonal forces.These forces are often generated by people not directly connected with the medical speciality of psychiatry. They are the policy-planners, governments, political leaders, activists, social thinkers, NGOs, mass media, enlightened public opinion etc. They have marked influence on social thought and action, policy, funding and research. They influence people and societies often in more significant ways than the medical speciality of psychiatry considers healthy for society.We may continue to function in a vacuum and wait for wisdom to dawn. Or, we may establish a dialogue with them and work for wisdom for happen.The second option seems the more productive one.No doubt, there are some psychiatrists comfortable with the biological label. There are others comfortable with the social one. Both these are needed, for they help to further robust enquiry in their respective fields. But what we also probably need is an integration, a synthesis of the mass of evidence that these two fields have produced. The inevitable conclusions drawn at our present state of knowledge based on such integration will give rise to pointers for further research as well as guidelines for policy-planners. Moreover, it will result in an awakened public opinion empowered with knowledge and evidence, its actions enlightened, and unlikely to be swayed or manipulated by unscrupulous forces.The Mens Sana Monographs are meant to further attempts at such a Fourth

  20. Computer Music

    Science.gov (United States)

    Cook, Perry R.

    This chapter covers algorithms, technologies, computer languages, and systems for computer music. Computer music involves the application of computers and other digital/electronic technologies to music composition, performance, theory, history, and the study of perception. The field combines digital signal processing, computational algorithms, computer languages, hardware and software systems, acoustics, psychoacoustics (low-level perception of sounds from the raw acoustic signal), and music cognition (higher-level perception of musical style, form, emotion, etc.).

  1. Writing about Class and Race Differences and Similarities in Early Childhood Mathematics: The Case of One Monograph

    Science.gov (United States)

    Parks, Amy Noelle

    2015-01-01

    This article reports on a literature review of 49 articles that cited a single monograph East Lansing written in 1981 about early learning in mathematics to make claims of similarity or difference across lines of race and class in early mathematics. The review found that while about two-thirds of the articles cited the monograph to make claims of…

  2. Writing about Class and Race Differences and Similarities in Early Childhood Mathematics: The Case of One Monograph

    Science.gov (United States)

    Parks, Amy Noelle

    2015-01-01

    This article reports on a literature review of 49 articles that cited a single monograph East Lansing written in 1981 about early learning in mathematics to make claims of similarity or difference across lines of race and class in early mathematics. The review found that while about two-thirds of the articles cited the monograph to make claims of…

  3. Access to Basic Education in Ghana: Politics, Policies and Progress. CREATE Pathways to Access. Research Monograph No. 42

    Science.gov (United States)

    Little, Angela W.

    2010-01-01

    This monograph examines the history and politics of educational reform in Ghana. Using data from interviews conducted with senior policy-makers, implementers and researchers, as well as documentary sources, to explore the drivers and inhibitors of change at the political, bureaucratic and grass-roots levels. The monograph explores the nature of…

  4. A monograph assignment as an integrative application of evidence-based medicine and pharmacoeconomic principles.

    Science.gov (United States)

    Law, Anandi V; Jackevicius, Cynthia A; Bounthavong, Mark

    2011-02-10

    To describe the development and assessment of monographs as an assignment to incorporate evidence-based medicine (EBM) and pharmacoeconomic principles into a third-year pharmacoeconomic course. Eight newly FDA-approved drugs were assigned to 16 teams of students, where each drug was assigned to 2 teams. Teams had to research their drug, write a professional monograph, deliver an oral presentation, and answer questions posed by faculty judges. One team was asked to present evidence for inclusion of the drug into a formulary, while another team presented evidence against inclusion. The teams' average score on the written report was 99.1%; on the oral presentation, 92.5%, and on the online quiz given at the end of the presentations, 77%. Monographs are a successful method of incorporating and integrating learning across different concepts, as well as increasing relevance of pharmacoeconomics in the PharmD curriculum.

  5. Recent advances in PC-Linux systems for electronic structure computations by optimized compilers and numerical libraries.

    Science.gov (United States)

    Yu, Jen-Shiang K; Yu, Chin-Hui

    2002-01-01

    One of the most frequently used packages for electronic structure research, GAUSSIAN 98, is compiled on Linux systems with various hardware configurations, including AMD Athlon (with the "Thunderbird" core), AthlonMP, and AthlonXP (with the "Palomino" core) systems as well as the Intel Pentium 4 (with the "Willamette" core) machines. The default PGI FORTRAN compiler (pgf77) and the Intel FORTRAN compiler (ifc) are respectively employed with different architectural optimization options to compile GAUSSIAN 98 and test the performance improvement. In addition to the BLAS library included in revision A.11 of this package, the Automatically Tuned Linear Algebra Software (ATLAS) library is linked against the binary executables to improve the performance. Various Hartree-Fock, density-functional theories, and the MP2 calculations are done for benchmarking purposes. It is found that the combination of ifc with ATLAS library gives the best performance for GAUSSIAN 98 on all of these PC-Linux computers, including AMD and Intel CPUs. Even on AMD systems, the Intel FORTRAN compiler invariably produces binaries with better performance than pgf77. The enhancement provided by the ATLAS library is more significant for post-Hartree-Fock calculations. The performance on one single CPU is potentially as good as that on an Alpha 21264A workstation or an SGI supercomputer. The floating-point marks by SpecFP2000 have similar trends to the results of GAUSSIAN 98 package.

  6. Synthesis, photophysical and computational studies of two lophine derivatives with electron-rich substituents in the 2-position

    Science.gov (United States)

    Hamada, Terianne; Le, Tammy; Voegtle, Matthew J.; Doyle, Bryan; Rimby, Jarred; Isovitsch, Ralph

    2017-02-01

    An exploration of the photophysical properties of two lophine derivatives with electron-donating groups in the 2-position began with the preparation of compounds 1 and 2 via one-pot reactions in good yields, 83% and 74%, respectively. The absorption spectra of 1 and 2 had bands at approximately 300 nm (ε ≈ 25,000-34,000 M-1 cm-1), while that of 2 had an additional band at 348 nm (ε = 35,600 M-1 cm-1). These absorptions were assigned to π→π* transitions. Excitation into the absorption band of 1 at approximately 300 nm produced emission at 387 nm, while excitation into either of the absorption bands of 2 produced emission at 406 nm. Of the two compounds, 2 had the higher quantum yield. The emission spectra of compounds 1 and 2 were slightly blue-shifted at 77 K. Excited state lifetimes for 1 and 2 were short (indicating that the observed emission was fluorescence) at room temperature and 77 K, ranging from 1.1 to 1.8 ns. Computational studies of both compounds 1 and 2 were performed to better understand how their structures relate to their photophysical properties.

  7. A scanning electron microscopy and computer image processing morphometric study of the pharmacological regulation of patency of the peritoneal stomata.

    Science.gov (United States)

    Li, J; Lu, Z; Wu, N; Zhou, J; Shi, Y

    1996-10-01

    The experiment on mice was carried out by injecting intraperitoneally Chinese materia medica for treating hepatocirrhosis with ascites. Observations and a quantitative analysis were carried out on the pharmacological regulation of the peritoneal stomata by using a scanning electron microscope (SEM) and a computer image processing system attached to the SEM. There was a significant increase in both the diameter (P stomata in the red sage root and alismatis rhizome groups, whereas the effect of poria and poria peel was not significant compared with the control group (P > 0.05). Our findings confirm the effect of red sage root and alismatis rhizome on the regulation of the peritoneal stomata, which can enhance the absorption of ascitic fluid, taking into consideration the absorbent function of these stomata. They indicate that the patency of peritoneal stomata can vary in response to the effect of some Chinese materia. They also suggest that the ascites is drained mainly by means of enhancing the patency of the stomata and lymphatic absorption of the stomata during the process of treatment by traditional Chinese medicine.

  8. The Application of Cloud Computing in Electronic Commerce%云计算在电子商务中的应用研究

    Institute of Scientific and Technical Information of China (English)

    米仁沙·艾尼

    2015-01-01

    云计算技术的出现在改变传统商业模式的同时,也使电子商务得到新的发展机遇.目前云计算在电子商务中的应用还仅限于基础平台方面,而云计算在电子商务中的数据管理模式方面的研究还比较少;该文以此为基础,提出一种基于云计算的电子商务解决方案.%The emergence of cloud computing technology has changed the traditional business model, meanwhile it also made the electronic commerce get new development opportunities. At present, cloud computing is limited to the basic platform when applied in the electronic commerce, and research on data management model of cloud computing in the electronic commerce is still rela?tively small. Based on this, this paper presents a new method of electronic commerce solution based on cloud computing.

  9. ŞTEFANIA CRISTESCU AND THE „MONOGRAPHIC RESEARCH CRISIS”, 1932–1934

    Directory of Open Access Journals (Sweden)

    Professor ZOLTÁN ROSTÁS

    2013-05-01

    Full Text Available This article analyzes the crisis of the monographic research undertaken by the Sociological School from Bucharest (led by Professor Dimitrie Gusti, between 1932–1933. The focus is on the particular perspective offered by one salient member of the group, Ştefania Cristescu-Golopenţia. The internal reason of the “monograph crisis” was the change in status and orientation of the young members of the School, a transformation that – at least in the case of Şt. C.-G. – disturbed her research work, but did not prevent her from carrying out outstanding studies

  10. Harmonization of monographic standards is needed to ensure the quality of Chinese medicinal materials

    Directory of Open Access Journals (Sweden)

    Zhao Sandy

    2009-09-01

    Full Text Available Abstract This article provides an overview on the regulations of Chinese medicinal materials (CMMs in various countries and regions. Harmonization of CMM monographs would provide standards for the quality control of CMM products and play an important role in the modernization and globalization of Chinese medicine. A harmonized regulatory system would improve the quality of CMMs thereby ensuring the safety of the products and assisting Chinese medicine practitioners in their practice. The fast growing demand worldwide for traditional medicines calls for harmonized monographic standards to safeguard the safety and quality of CMM products.

  11. Computation of Viscous Incompressible Flows

    CERN Document Server

    Kwak, Dochan

    2011-01-01

    This monograph is intended as a concise and self-contained guide to practitioners and graduate students for applying approaches in computational fluid dynamics (CFD) to real-world problems that require a quantification of viscous incompressible flows. In various projects related to NASA missions, the authors have gained CFD expertise over many years by developing and utilizing tools especially related to viscous incompressible flows. They are looking at CFD from an engineering perspective, which is especially useful when working on real-world applications. From that point of view, CFD requires two major elements, namely methods/algorithm and engineering/physical modeling. As for the methods, CFD research has been performed with great successes. In terms of modeling/simulation, mission applications require a deeper understanding of CFD and flow physics, which has only been debated in technical conferences and to a limited scope. This monograph fills the gap by offering in-depth examples for students and engine...

  12. NTP-CERHR monograph on the potential human reproductive and developmental effects of hydroxyurea.

    Science.gov (United States)

    2008-10-01

    , and serious concern. The NTP expresses serious concern that exposure of men to therapeutic doses of hydroxyurea may adversely affect sperm production. This level of concern is for all males who have reached puberty. The NTP concurs with the Expert Panel that there is concern that exposure of pregnant women to hydroxyurea may result in birth defects, abnormalities of fetal growth, or abnormal postnatal development in offspring. The NTP concurs with the Expert Panel that there is minimal concern that exposure of children to therapeutic doses of hydroxyurea at 5 -15 years of age will adversely affect growth. NTP will transmit the NTP-CERHR Monograph on the Potential Human Reproductive and Developmental Effects of Hydroxyurea to federal and state agencies, interested parties, and the public and make it available in electronic PDF format on the CERHR web site (http://cerhr niehs nih gov) and in printed text or CD from CERHR.

  13. NTP-CERHR monograph on the potential human reproductive and developmental effects of bisphenol A.

    Science.gov (United States)

    Shelby, Michael D

    2008-09-01

    Brief and the final expert panel report, are available on the CERHR website (http://cerhr.niehs.nih.gov/). See bisphenol A under "CERHR Chemicals" on the homepage or go directly to http://cerhr.niehs. nih.gov/chemicals/bisphenol/bisphenol.html). The NTP reached the following conclusions on the possible effects of exposure to bisphenol A on human development and reproduction. Note that the possible levels of concern, from lowest to highest, are negligible concern, minimal concern, some concern, concern, and serious concern. The NTP has some concern for effects on the brain, behavior, and prostate gland in fetuses, infants, and children at current human exposures to bisphenol A. The NTP has minimal concern for effects on the mammary gland and an earlier age for puberty for females in fetuses, infants, and children at current human exposures to bisphenol A. The NTP has negligible concern that exposure of pregnant women to bisphenol A will result in fetal or neonatal mortality, birth defects, or reduced birth weight and growth in their offspring. The NTP has negligible concern that exposure to bisphenol A will cause reproductive effects in non-occupationally exposed adults and minimal concern for workers exposed to higher levels in occupational settings. NTP will transmit the NTP-CERHR Monograph on Bisphenol A to federal and state agencies, interested parties, and the public and make it available in electronic PDF format on the CERHR web site (http://cerhr.niehs.nih.gov) and in printed text or CD from CERHR.

  14. The use of electronic mail at the reference desk: impact of a computer-mediated communication technology on librarian-client interactions.

    Science.gov (United States)

    Schilling-Eccles, K; Harzbecker, J J

    1998-01-01

    Commonly recognized computer-mediated communication (CMC) tools include virtual environments, bibliographic databases, listservers, newsgroups, group teleconferencing, interactive messaging systems and electronic mail. The use of these technologies in libraries has grown exponentially over the past decade. Electronic mail has emerged as an especially popular communication tool for librarians, and their colleagues and patrons. This paper explores the use of a reference department electronic mail service and its impact on reference services and librarian-client interactions. Several issues related to the implementation of CMC technologies are presented, including the maintenance and monitoring of reference electronic mail systems, the types of questions that are typically posted, and potential barriers to the implementation and use of reference e-mail.

  15. Working toward a Continuum of Professional Learning Experiences for Teachers of Science and Mathematics. Research Monograph.

    Science.gov (United States)

    Mundry, Susan; Spector, Barbara; Stiles, Katherine; Loucks-Horsley, Susan

    This monograph is the result of a one-year qualitative study conducted by the National Institute for Science Education (NISE) of reform-oriented interventions, structures, and relationships in preservice and inservice education of teachers of science and mathematics. The study investigated 61 initiatives of reform activity involving teachers of…

  16. A monograph of the African Squirrels, with an enumeration of the specimens in the Leyden Museum

    NARCIS (Netherlands)

    Jentink, F.A.

    1882-01-01

    The African Squirrels have never been monographically studied, although a large number of more or less important descriptions of different species have been given, which are to be found in different periodicals. The late Temminck in his »Esquisses zoologiques sur la côte de Guiné. 1853” was the firs

  17. Herbert L. Matthews and the Cuban Story. Journalism Monographs No. 54.

    Science.gov (United States)

    Knudson, Jerry W.

    Herbert L. Matthews, a veteran journalist for the "New York Times," traveled to Cuba in 1957 to interview Fidel Castro, then a revolutionary seeking the overthrow of the Batista regime. This monograph considers the impact of Matthews' newspaper articles about those interviews and of his subsequent articles about the Cuban situation and…

  18. Procedures for Inventorying and Replacing Missing Monographs in a Large Research Library.

    Science.gov (United States)

    Shaughnessy, Thomas W.

    Divided into inventory project procedures for the identification of missing books for future replacement and inventory guidelines for use by subject librarians to determine whether an item should be replaced, this report sets forth very specific procedures for conducting a comprehensive inventory of monographic holdings. They are based on…

  19. Nutritional Problems and Policy in Tanzania. Cornell International Nutrition Monograph Series, Number 7 (1980).

    Science.gov (United States)

    Mgaza, Olyvia

    This monograph discusses policies designed to deal with food and nutrition problems in Tanzania. Available information on food supplies and nutritional conditions in Tanzania clearly shows that the country faces nutritional problems; protein energy malnutrition is the most serious and requires priority action. Iron deficiency anemia, goiter, and…

  20. Interactive Robotic Aids--One Option for Independent Living: An International Perspective. Monograph Number 37.

    Science.gov (United States)

    Foulds, Richard, Ed.

    The monograph is a collection of papers on the role of robotics in rehabilitation. The first four papers represent contributions from other countries: "Spartacus and Manus: Telethesis Developments in France and the Netherlands" (H. Kwee); "A Potential Application in Early Education and a Possible Role for a Vision System in a Workstation Based…

  1. The Taming of the Press in Sri Lanka. Journalism Monographs Number 39.

    Science.gov (United States)

    Gunaratne, Shelton A.

    This issue of "Journalism Monographs" deals specifically with the state of newspaper journalism in Sri Lanka, formerly the Dominion of Ceylon. The country's literacy rate is about 81 percent. The first section of this article is a general discussion of newspaper journalism in Sri Lanka, examining historical background and such press…

  2. Logo and Geometry. Journal for Research in Mathematics Education Monograph Series.

    Science.gov (United States)

    Clements, Douglas H.; Battista, Michael T.

    This book, the 10th volume in the Journal for Research in Mathematics Education (JRME) Monograph Series, discusses the geometry curriculum and investigates how elementary school students learn geometric concepts and how Logo programming and its turtle graphics might affect this learning. This volume also provides details on the development,…

  3. The evaluation of scientific monograph and publisher's role: the spanish project Scholarly Publishers Indicators (SPI

    Directory of Open Access Journals (Sweden)

    Andrea Capaccioni

    2016-05-01

    Full Text Available This paper aims to examine the issue about the quality assessment of scientific monograph and the role of publishers in the field of Humanities and Social Sciences, focusing on the Spanish project Scholarly Publishers Indicators (SPI. This project was born to identify and explore specific quality indicators for scientific books, starting from the opinion of SSH Spanish experts.

  4. Administration and Supervision for Safety in Sports. Sports Safety Series: Monograph No. 1.

    Science.gov (United States)

    Borozne, Joseph, Ed.; And Others

    Examined in this monograph are issues concerned with accident problems in sports. Materials are organized under eight headings, each developed by an expert in the area: (1) the injury problem in sports; (2) philosophy of sports accident prevention and injury control; (3) an introduction to administration and supervision; (4) administration and…

  5. Honors Programs at Smaller Colleges. 3rd Edition. National Collegiate Honors Council Monograph Series

    Science.gov (United States)

    Schuman, Samuel

    2011-01-01

    This monograph focuses upon areas of special concern to those working with honors at smaller colleges and universities: mission, recruitment, facilities, administration, budget, and curriculum. In each area, the author makes some general suggestions about overall operating principles, note specific issues that can lead to difficulties, and suggest…

  6. Data Matching, Integration, and Interoperability for a Metric Assessment of Monographs

    DEFF Research Database (Denmark)

    Zuccala, Alesia Ann; Cornacchia, Roberto

    2016-01-01

    This paper details a unique data experiment carried out at the University of Amsterdam, Center for Digital Humanities. Data pertaining to monographs were collected from three autonomous resources, the Scopus Journal Index, WorldCat.org and Goodreads, and linked according to unique identifiers...

  7. Employer Relations and Recruitment Services: An Essential Part of Postsecondary Career Services. Monograph Series

    Science.gov (United States)

    Hoover, Myrna P.; Lenz, Janet G.; Garis, Jeff

    2013-01-01

    This monograph is intended for any career services provider seeking a guide for developing employer relations and recruitment services at a postsecondary institution. It serves to inform readers about the changing meaning of "placement" over the years and the role it currently plays in career services. The publication describes…

  8. HPLC method validation for modernization of the tetracycline hydrochloride capsule USP monograph

    Directory of Open Access Journals (Sweden)

    Emad M. Hussien

    2014-12-01

    Full Text Available This paper is a continuation to our previous work aiming at development and validation of a reversed-phase HPLC for modernization of tetracycline-related USP monographs and the USP general chapter . Previous results showed that the method is accurate and precise for the assay of tetracycline hydrochloride and the limit of 4-epianhydrotetracycline impurity in the drug substance and oral suspension monographs. The aim of the current paper is to examine the feasibility of the method for modernization of USP tetracycline hydrochloride capsule monograph. Specificity, linearity, accuracy and precision were examined for tetracycline hydrochloride assay and 4-epianhydrotetracycline limit. The method was linear in the concentration range from 80% to 160% (r>0.9998 of the assay concentration (0.1 mg/mL for tetracycline hydrochloride and from 50% to 150% (r>0.997 of the acceptance criteria specified in tetracycline hydrochloride capsule monograph for 4-epianhydrotetracycline (NMT 3.0%. The recovery at three concentration levels for tetracycline hydrochloride assay was between 99% and 101% and the RSD from six preparations at the concentration 0.1 mg/mL is less than 0.6%. The recovery for 4-epianhydrotetracycline limit procedure over the concentration range from 50% to 150% is between 96% and 102% with RSD less than 5%. The results met the specified acceptance criteria.

  9. Place as Text: Approaches to Active Learning. 2nd Edition. National Collegiate Honors Council Monograph Series

    Science.gov (United States)

    Braid, Bernice, Ed.; Long, Ada, Ed.

    2010-01-01

    The decade since publication of "Place as Text: Approaches to Active Learning" has seen an explosion of interest and productivity in the field of experiential education. This monograph presents a story of an experiment and a blueprint of sorts for anyone interested in enriching an existing program or willing to experiment with pedagogy…

  10. Does It Make a Sound: Are Open Access Monographs Discoverable in Library Catalogs?

    Science.gov (United States)

    McCollough, Aaron

    2017-01-01

    This article describes an exploratory study examining the common perception among library-based publishers that open access academic publications (especially monographs) are not readily discoverable in library catalogs. Using titles from the Michigan Publishing imprint, digital culture books, the study provides an empirical basis for evaluating…

  11. Does It Make a Sound: Are Open Access Monographs Discoverable in Library Catalogs?

    Science.gov (United States)

    McCollough, Aaron

    2017-01-01

    This article describes an exploratory study examining the common perception among library-based publishers that open access academic publications (especially monographs) are not readily discoverable in library catalogs. Using titles from the Michigan Publishing imprint, digital culture books, the study provides an empirical basis for evaluating…

  12. Cocaine: Pharmacology, Effects, and Treatment of Abuse. National Institute on Drug Abuse Research Monograph 50.

    Science.gov (United States)

    Grabowski, John, Ed.

    This monograph consists of eight papers which refer in one way or another to the pharmacology of cocaine. The papers are: (1) Cocaine 1984: Introduction and Overview" (John Grabowski); (2) "Cocaine: A Growing Public Health Problem" (Edgar H. Adams and Jack Durell); (3) "Neural Mechanisms of the Reinforcing Action of…

  13. Interwoven Lives: Adolescent Mothers and Their Children. Research Monographs in Adolescence.

    Science.gov (United States)

    Whitman, Thomas L.; Borkowski, John G.; Keogh, Deborah A.; Weed, Keri

    This monograph details the Notre Dame Parenting Project, a comprehensive longitudinal study of the lives of adolescent mothers and their children from pregnancy through the first 8 years of life, describing how their respective developmental trajectories are interwoven and linked to the social contexts in which they live. A total of 281…

  14. Education of the Handicapped and Its Implications for Elementary Industrial Arts. ACESIA Monograph 7.

    Science.gov (United States)

    Calder, Clarence R., Jr.; Horvath, Lester J.

    The purpose of this monograph is to illustrate the implications of Public Law 94-142 on public education at the state and local levels. The first section illustrates the importance for all educators to be aware of the administrative design used in this piece of permanent legislation. The second section describes the major provisions of Public Law…

  15. On the rise of Bayesian econometrics after Cowles Foundation monographs 10, 14

    NARCIS (Netherlands)

    Baştürk, N.; Çakmaklı, C.; Ceyhan, S.P.; van Dijk, H.K.

    2014-01-01

    This paper starts with a brief description of the introduction of the likelihood approach in econometrics as presented in Cowles Foundation Monographs 10 and 14. A sketch is given of the criticisms on this approach mainly from the first group of Bayesian econometricians. Publication and citation pat

  16. On the rise of Bayesian econometrics after Cowles Foundation Monographs 10, 14

    NARCIS (Netherlands)

    Baştürk, N.; Çakmak, C.; Pinar Ceyhan, S.; van Dijk, H.K.

    2014-01-01

    This paper starts with a brief description of the introduction of the likelihood approach in econometrics as presented in Cowles Foundation Monographs 10 and 14. A sketch is given of the criticisms on this approach mainly from the first group of Bayesian econometricians. Publication and citation pat

  17. The Self Perception of Male and Female Homosexuals. Criminal Justice Monograph: Vol. 6, No. 3.

    Science.gov (United States)

    Sisson, William Henry, III

    This monograph presents a historical and theoretical review of homosexuality followed by a study of the self-perception of homosexuals. History bears out that homosexuality has always been one aspect of human sexuality and was more prominent in other periods of human history, depending on societal attitudes and mores. At present, many authors…

  18. Recent Advances in Nutrition Education. The Health Education Monograph Series. Volume 15 Number 3.

    Science.gov (United States)

    Shier, Nathan W., Ed.; Torabi, Mohammad R., Ed.

    This monograph presents a collection of articles on nutrition education: "Using the DINE Score To Improve Food Choice Behavior" (Darwin Dennison and Kathryn F. Dennison); "Self-Reported Food Intake Patterns of Older Adults in Australia, China, and the United States" (Alyce D. Fly, Nathan W Shier, Barbara A. Hawkins, Susan J.…

  19. Employer Relations and Recruitment Services: An Essential Part of Postsecondary Career Services. Monograph Series

    Science.gov (United States)

    Hoover, Myrna P.; Lenz, Janet G.; Garis, Jeff

    2013-01-01

    This monograph is intended for any career services provider seeking a guide for developing employer relations and recruitment services at a postsecondary institution. It serves to inform readers about the changing meaning of "placement" over the years and the role it currently plays in career services. The publication describes…

  20. Making Industrial Education Facilities Accessible to the Physically Disabled. A Professional Monograph.

    Science.gov (United States)

    Shackelford, Ray; Henak, Richard

    This monograph focuses on the design of accessible industrial education facilities for individuals with physical disabilities. In chapter 1 accessibility is defined, and three significant pieces of federal legislation regarding the equality of educational opportunities for special needs populations are discussed. The role of industrial education…

  1. South Asian Nomads--A Literature Review. CREATE Pathways to Access. Research Monograph No. 58

    Science.gov (United States)

    Sharma, Anita

    2011-01-01

    This review of literature on South Asian nomads is part of a series of monographs on educational access published by the Consortium for Research on Educational Access Transitions and Equity (CREATE). In the context of India, most recent work has focused on access to the education system for the poor. CREATE research in India has focused on …

  2. The Aeronautics Education, Research, and Industry Alliance (AERIAL) 2002 Report. UNO Aviation Monograph Series. UNOAI Report.

    Science.gov (United States)

    Bowen, Brent D.; Box, Richard C.; Fink, Mary M.; Gogos, George; Lehrer, Henry R.; Narayanan, Ram M.; Nickerson, Jocelyn S.; O'Neil, Patrick D.; Tarry, Scott E.; Vlasek, Karisa D.

    This document contains four papers on aeronautics education, research, and partnerships that partly supported through the Aeronautics Education, Research, and Industry Alliance (AERIAL). The paper "2002 AERIAL Monograph" (Brent D. Bowen, Jocelyn S. Nickerson, Mary M. Fink, et al.) presents an overview of research and development in the…

  3. Cuento Therapy. Folktales as a Culturally Sensitive Psychotherapy for Puerto Rican Children. Monograph No. 12.

    Science.gov (United States)

    Constantino, Giuseppe; And Others

    A seven-year project developing and testing cuento therapy, a form of child psychotherapy in which Puerto Rican mothers recount to their children folktales taken from Puerto Rican culture, is described and evaluated in this monograph. Chapter 1 explains how the research presented in later chapters fits into substantially broader patterns of…

  4. News Piracy: Unfair Competition and the Misappropriation Doctrine. Journalism Monographs No. 56.

    Science.gov (United States)

    Sullivan, Paul W.

    Unfair competition is a complex problem affecting all areas of American business, including the communications media. Piracy of material, an alarmingly widespread example of unfair competition, involves legal as well as ethical questions. This monograph uses the historical approach to trace the development of common-law precedent and trends and…

  5. The Evaluation and Selection of Instructional Software for Use with the Learning Disabled. CREATE Monograph Series.

    Science.gov (United States)

    Weisgerber, Robert A.; Blake, Patricia L.

    Fourth in a series of six monographs on the use of new technologies in the instruction of learning disabled (LD) students, this paper explores issues related to the evaluation and selection of instructional software for LD students. Topics discussed include the following: (1) criteria for instructionally useful software (e.g., flexibility and…

  6. Man-made mineral (vitreous) fibres: evaluations of cancer hazards by the IARC Monographs Programme.

    Science.gov (United States)

    Baan, Robert A; Grosse, Yann

    2004-09-03

    Man-made vitreous (glass-like) fibres are non-crystalline, fibrous inorganic substances (silicates) made primarily from rock, slag, glass or other processed minerals. These materials, also called man-made mineral fibres, include glass fibres (used in glass wool and continuous glass filament), rock or stone wool, slag wool and refractory ceramic fibres. They are widely used for thermal and acoustical insulation and to a lesser extent for other purposes. These products are potentially hazardous to human health because they release airborne respirable fibres during their production, use and removal. Man-made mineral fibres and man-made vitreous fibres have been the subject of reviews by IARC Monographs Working Groups in 1987 and 2001, respectively, which resulted in evaluations of the carcinogenic hazard to humans from exposure to these materials. These reviews and evaluations have been published as Volumes 43 and 81 of the IARC Monographs series [IARC Monographs on the Evaluation of Carcinogenic Risks to Humans, vol. 43, Man-made Mineral Fibres and Radon (1988); IARC Monographs on the Evaluation of Carcinogenic Risks to Humans, vol. 81, Man-made Vitreous Fibres (2002)]. The re-evaluation in 2001 was undertaken because there have been substantial improvements in the quality of the epidemiological information available on the carcinogenicity to humans of glass fibres, continuous glass filament and rock/slag wool. The new evaluations have addressed the limitations of earlier cohort studies, particularly concerning the lack of adjustment with respect to concomitant risk factors such as smoking and other sources of occupational exposure. In addition, the evaluation of the evidence for carcinogenicity of glass fibres to experimental animals has been refined, by making a distinction between insulation glass wool and special-purpose glass fibres. The results of the evaluations in 1987 and 2001 are thus different in several aspects. In this paper, the reviews and evaluations

  7. 计算机信息系统在企业电子商务中的应用%Application of Computer Information System in Electronic Commerce Enterprise

    Institute of Scientific and Technical Information of China (English)

    张宇

    2015-01-01

    This paper summarizes the theory of enterprise e-commerce, and discusses the application of computer information system in the enterprise electronic commerce and the risk prevention of enterprise electronic commerce.%文章对企业电子商务理论进行了概述,探讨了计算机信息系统在企业电子商务中的应用和计算机系统的企业电子商务风险防范。

  8. The vibrational progressions of the N-->V electronic transition of ethylene: a test case for the computation of Franck-Condon factors of highly flexible photoexcited molecules.

    Science.gov (United States)

    Borrelli, Raffaele; Peluso, Andrea

    2006-11-21

    The vibrational progressions of the N-->V electronic transition of ethylene--a test case for the computation of Franck-Condon factors between electronic states exhibiting very different equilibrium geometries--have been calculated by using both the Cartesian and the curvilinear internal coordinate representations of the normal modes of vibration. The comparison of the theoretical spectra with the experimental one shows that the Cartesian representation yields vibrational progressions which are not observed in the experimental spectrum, whereas the curvilinear one gives a very satisfying agreement, even in harmonic approximation.

  9. NTP-CERHR Monograph on the Potential Human Reproductive and Developmental Effects of 1-Bromopropane (1-BP).

    Science.gov (United States)

    2003-10-01

    The National Toxicology Program (NTP) Center for the Evaluation of Risks to Human Reproduction (CERHR) conducted an evaluation of the potential for 1-bromopropane to cause adverse effects on reproduction and development in humans. 1-Bromopropane was selected for evaluation due to recent consideration of 1-bromopropane as a replacement chemical for hydrochlorofluorocarbons and chlorinated solvents. 1-Bromopropane is used in spray adhesives and in cleaning metal and electronic components; as a solvent for fats, waxes, or resins; and as an intermediate in the synthesis of pharmaceuticals, insecticides, quaternary ammonium compounds, flavors, or fragrances. The results of this evaluation on 1-brompropane are published in a NTP-CERHR monograph which includes: 1) the NTP Brief, 2) the Expert Panel Report on the Reproductive and Developmental Toxicity of 1-Bromopropane, and 3) public comments received on the Expert Panel Report. As stated in the NTP Brief, the NTP reached the following conclusions regarding the possible effects of exposure to 1-bromopropane on human development and reproduction. No data were available on 1-bromopropane exposures in the general US population. Therefore, conclusions were based on the available occupational exposure data and on studies in humans and laboratory animals. First, there is serious concern for reproductive and developmental effects at the upper end of the human occupational exposure range (18-381 ppm). Adverse developmental and/or reproductive effects have been reported in animal studies at exposure levels of >/=200 ppm. Second, there is minimal concern for reproductive and developmental effects when humans are exposed at the lower end of the human occupational exposure range (0.04-0.63 ppm). This level is at least 300- fold lower than the no effect level identified from reproductive studies in laboratory animals. These conclusions are based upon limited occupational inhalation exposure data. It is likely that worker exposures

  10. Creating Electronic Books-Chapters for Computers and Tablets Using Easy Java/JavaScript Simulations, EjsS Modeling Tool

    CERN Document Server

    Wee, Loo Kang

    2015-01-01

    This paper shares my journey (tools used, design principles derived and modeling pedagogy implemented) when creating electronic books-chapters (epub3 format) for computers and tablets using Easy Java/JavaScript Simulations, (old name EJS, new EjsS) Modeling Tool. The theory underpinning this work grounded on learning by doing through dynamic and interactive simulation-models that can be more easily made sense of instead of the static nature of printed materials. I started combining related computer models with supporting texts and illustrations into a coherent chapter, a logical next step towards tighter support for teachers and students ,developing prototypes electronic chapters on the topics of Simple Harmonic Motion and Gravity customized for the Singapore-Cambridge General Certificate of Education Advanced Level (A-level). I aim to inspire more educators to create interactive and open educational resources for the benefit of all. Prototypes: http://iwant2study.org/ospsg/index.php/interactive-resources/phy...

  11. The electronic character of PTCDA thin films in comparison to other perylene-based organic semi-conductors: ab initio-, TD-DFT and semi-empirical computations of the opto-electronic properties of large aggregates.

    Science.gov (United States)

    Bellinger, Daniel; Pflaum, Jens; Brüning, Christoph; Engel, Volker; Engels, Bernd

    2017-01-18

    Perylene-based compounds are promising materials for opto-electronic thin film devices but despite intense investigations, important details of their electronic structure are still under debate. For perylene-3,4,9,10-tetracarboxylic dianhydrid (PTCDA), the theoretical models predict a different relative energetic order of Frenkel and Charge Transfer (CT) states. Additionally, while one model indicates strong differences between PTCDA on one hand and other perylene-based compounds on the other, recent ab initio computations indicate electronic properties of all perylene-based compounds to resemble each other. Finally, the models disagree about the amount of mixing between CT and Frenkel states. Definitive answers to these questions are difficult because the approaches use various approximations. Up to date, the ab initio based methods employ rather small model systems and neglect environmental effects. In the present work, we improve our former approach by analyzing the effects of the various simplifications. In more detail, we increase the size of the model systems, include environmental effects and investigate the influence of exciton-phonon couplings on the absorption spectrum. The computations for larger aggregates were performed with the ZINDO/S approach, because benchmark computations show that it provides accurate vertical excitation energies for Frenkel, as well as CT states.

  12. Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

    Science.gov (United States)

    Grimme, Stefan; Bannwarth, Christoph

    2016-08-01

    The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H-Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first

  13. The Computer-based Health Evaluation Software (CHES: a software for electronic patient-reported outcome monitoring

    Directory of Open Access Journals (Sweden)

    Holzner Bernhard

    2012-11-01

    Full Text Available Abstract Background Patient-reported Outcomes (PROs capturing e.g., quality of life, fatigue, depression, medication side-effects or disease symptoms, have become important outcome parameters in medical research and daily clinical practice. Electronic PRO data capture (ePRO with software packages to administer questionnaires, storing data, and presenting results has facilitated PRO assessment in hospital settings. Compared to conventional paper-pencil versions of PRO instruments, ePRO is more economical with regard to staff resources and time, and allows immediate presentation of results to the medical staff. The objective of our project was to develop software (CHES – Computer-based Health Evaluation System for ePRO in hospital settings and at home with a special focus on the presentation of individual patient’s results. Methods Following the Extreme Programming development approach architecture was not fixed up-front, but was done in close, continuous collaboration with software end users (medical staff, researchers and patients to meet their specific demands. Developed features include sophisticated, longitudinal charts linking patients’ PRO data to clinical characteristics and to PRO scores from reference populations, a web-interface for questionnaire administration, and a tool for convenient creating and editing of questionnaires. Results By 2012 CHES has been implemented at various institutions in Austria, Germany, Switzerland, and the UK and about 5000 patients participated in ePRO (with around 15000 assessments in total. Data entry is done by the patients themselves via tablet PCs with a study nurse or an intern approaching patients and supervising questionnaire completion. Discussion During the last decade several software packages for ePRO have emerged for different purposes. Whereas commercial products are available primarily for ePRO in clinical trials, academic projects have focused on data collection and presentation in daily

  14. Dosimetric characterization and application of an imaging beam line with a carbon electron target for megavoltage cone beam computed tomography.

    Science.gov (United States)

    Flynn, Ryan T; Hartmann, Julia; Bani-Hashemi, Ali; Nixon, Earl; Alfredo, R; Siochi, C; Pennington, Edward C; Bayouth, John E

    2009-06-01

    Imaging dose from megavoltage cone beam computed tomography (MVCBCT) can be significantly reduced without loss of image quality by using an imaging beam line (IBL), with no flattening filter and a carbon, rather than tungsten, electron target. The IBL produces a greater keV-range x-ray fluence than the treatment beam line (TBL), which results in a more optimal detector response. The IBL imaging dose is not necessarily negligible, however. In this work an IBL was dosimetrically modeled with the Philips Pinnacle3 treatment planning system (TPS), verified experimentally, and applied to clinical cases. The IBL acquisition dose for a 200 degrees gantry rotation was verified in a customized acrylic cylindrical phantom at multiple imaging field sizes with 196 ion chamber measurements. Agreement between the measured and calculated IBL dose was quantified with the 3D gamma index. Representative IBL and TBL imaging dose distributions were calculated for head and neck and prostate patients and included in treatment plans using the imaging dose incorporation (IDI) method. Surface dose was measured for the TBL and IBL for four head and neck cancer patients with MOSFETs. The IBL model, when compared to the percentage depth dose and profile measurements, had 97% passing gamma indices for dosimetric and distance acceptance criteria of 3%, 3 mm, and 100% passed for 5.2%, 5.2 mm. For the ion chamber measurements of phantom image acquisition dose, the IBL model had 93% passing gamma indices for acceptance criteria of 3%, 3 mm, and 100% passed for 4%, 4 mm. Differences between the IBL- and TBL-based IMRT treatment plans created with the IDI method were dosimetrically insignificant for both the prostate and head and neck cases. For IBL and TBL beams with monitor unit values that would result in the delivery of the same dose to the depth of maximum dose under standard calibration conditions, the IBL imaging surface dose was higher than the TBL imaging surface dose by an average of 18

  15. A primary care physician perspective survey on the limited use of handwriting and pen computing in the electronic medical record

    Directory of Open Access Journals (Sweden)

    Gary Arvary

    2002-09-01

    The use of handwriting in the EMR was broadly supported by this group of PCPs in private practice. Likewise, wireless pen computers were the overwhelming choice of computer for use during a consultation. In this group, older and lower volume physicians were less likely to desire a computer for use during a consultation. User acceptance of the EMR may be related to how closely it resembles the processes that are being automated. More surveys are required to determine the needs and expectations of physicians. The data also support other research studies that demonstrate the preference for handwriting and wireless computers, and the need for a limited, standardised and controlled vocabulary.

  16. Refining, revising, augmenting, compiling and developing computer assisted instruction K-12 aerospace materials for implementation in NASA spacelink electronic information system

    Science.gov (United States)

    Blake, Jean A.

    1988-01-01

    The NASA Spacelink is an electronic information service operated by the Marshall Space Flight Center. The Spacelink contains extensive NASA news and educational resources that can be accessed by a computer and modem. Updates and information are provided on: current NASA news; aeronautics; space exploration: before the Shuttle; space exploration: the Shuttle and beyond; NASA installations; NASA educational services; materials for classroom use; and space program spinoffs.

  17. Combined experimental and computational study of the recrystallization process induced by electronic interactions of swift heavy ions with silicon carbide crystals

    Science.gov (United States)

    Debelle, A.; Backman, M.; Thomé, L.; Weber, W. J.; Toulemonde, M.; Mylonas, S.; Boulle, A.; Pakarinen, O. H.; Juslin, N.; Djurabekova, F.; Nordlund, K.; Garrido, F.; Chaussende, D.

    2012-09-01

    The healing effect of intense electronic energy deposition arising during swift heavy ion (SHI) irradiation is demonstrated in the case of 3C-SiC damaged by nuclear energy deposition. Experimental (ion channeling experiments) and computational (molecular dynamics simulations) studies provide consistent indications of disorder decrease after SHI irradiation. Furthermore, both methods establish that SHI-induced recrystallization takes place at amorphous-crystalline interfaces. The recovery process is unambiguously accounted for by the thermal spike phenomenon.

  18. Analysis of the electron structure of hydroprocessing catalysts and catalysts for selective hydrogenation of unsaturated compounds by the x. cap alpha. -diffused wave method--1. Problem definition. Computer calculations of the electron structure of palladium sulfide

    Energy Technology Data Exchange (ETDEWEB)

    Gagarin, S.G.; Kovtun, A.P.; Krichko, A.A.; Sachenko, V.P.

    1979-10-01

    Computer calculations of the electron structure of palladium sulfide were carried out by using the diffuse electron wave self-consistent-field quantum chemical method with the X/sub ..cap alpha../ approximation of exchange interaction. The energies of valence molecular orbitals and their distributions within model clusters, PdS/sub 4/(-6) or Pd/sub 6/S/sub 8/(-4), were compared with experimental data previously obtained by X-ray photoelectron and exo-electronic emission spectral techniques. Catalyst structure representation by the minimal cluster PdS/sub 4/ was only sufficient to qualitatively describe the covalent character of the chemical bonds in the catalysts. Extension of the cluster to account for the interaction between atoms of adjacent crystalline cells yielded satisfactory predictions of the experimental spectra and structural particularities responsible for the catalytic properties of palladium sulfide in hydrogenation of unsaturated compounds.

  19. Analysis electronic evidence in the computer crime evidence research%探析电子证据在计算机犯罪中的取证研究

    Institute of Scientific and Technical Information of China (English)

    徐腾

    2011-01-01

    With the growing phenomenon of cyber attacks and attack techniques of the ever-changing, computer forensics is to be able to accept the court, sufficiently reliable and persuasive, there are computers and related peripherals in the electronic evidence in the identification, collection, conservation, analysis, archiving, and presented the court process. Therefore, the Computer Forensics Electronic Evidence of it is very important technology initiative for the electronic evidence of illegal behavior by hackers and complete reconstruction, can accurately and effectively combat illegal hacking.%随着网络攻击现象的增长和攻击技术手段的千变万化,计算机取证就是对能够为法庭接受的,足够可靠和有说服性的,存在于计算机和相关外设中的电子证据的确定、收集、保护、分析、归档以及法庭出示的过程.因此电子证据的计算机取证技术研究就显得十分重要,通过电子取证技术主动获取非法黑客的攻击行为并完整重建,可以准确有效地打击非法黑客.

  20. Analog computing

    CERN Document Server

    Ulmann, Bernd

    2013-01-01

    This book is a comprehensive introduction to analog computing. As most textbooks about this powerful computing paradigm date back to the 1960s and 1970s, it fills a void and forges a bridge from the early days of analog computing to future applications. The idea of analog computing is not new. In fact, this computing paradigm is nearly forgotten, although it offers a path to both high-speed and low-power computing, which are in even more demand now than they were back in the heyday of electronic analog computers.

  1. Development and use of touch - screen computer-assisted self interviewing in Portuguese patients with chronic immune diseases: evaluation of an electronic version of sf-36v2 .

    Science.gov (United States)

    Ribeiro, Claudia; Moreira, Luis; Silveira, Augusta; Silva, Isabel; Gestal, Juan; Vasconcelos, Carlos

    2010-01-01

    The major purpose of this study was to evaluate alternative automated methods of collecting data on health related quality of life (HR-QoL). In order to achieve this, we developed a study with the following objectives: (1) to evaluated the feasibility of electronic version in patients with different chronic pathologies of the immune system using Short Form 36version2 (SF-36v2), (2) to evaluate the construct validity of SF-36v2 using the electronic data capture, and (3) to compare electronic version questionnaires with paper questionnaires in terms of patients' acceptance, data quality, and reliability. Out-patients with chronic immune diseases (HIV infection, lupus, scleroderma, rheumatoid arthritis, Behçet and Sjögren), were randomly selected to completed electronic and paper SF-36v2 (n=50) before consultation in Clinical Immunology Unit, in Hospital Santo António-Centro Hospitalar do Porto (CI-HGSA). There were very high correlations in SF-36v2 responses (pcomputer and paper. There were no missing data in electronic version or paper. About 84% of the patients prefer to use the computer version in future. The electronic HR-QoL assessment is technically possible and it can provide reliable and valid clinically significant information which can either be used in routine care appointments.

  2. Prototype of a Computer Method for Designing and Analyzing Heating, Ventilating and Air Conditioning Proportional, Electronic Control Systems.

    Science.gov (United States)

    1986-09-01

    Handling Techniques . . . . . . 51 Data Storage and Retrieval Method . . 52 iii Page Data Disk File of Subsystem Analyzed . 58 Description of Subsystem...computer packages were investigated in accordance with the first objective: MODSIM (for modular simulation), HVACSIM (for HVAC simulation), TRNSYS (for...demonstrate the capabilities of three computer simulation packages, HVACSIM (which stands for HVAC Simulation), MODSIM (Modular Simulation), and TRNSYS

  3. User's manual: Computer-aided design programs for inductor-energy-storage dc-to-dc electronic power converters

    Science.gov (United States)

    Huffman, S.

    1977-01-01

    Detailed instructions on the use of two computer-aided-design programs for designing the energy storage inductor for single winding and two winding dc to dc converters are provided. Step by step procedures are given to illustrate the formatting of user input data. The procedures are illustrated by eight sample design problems which include the user input and the computer program output.

  4. Time-efficient computation of the electronic structure of the C60 super-atom molecular orbital (SAMO) states in TDDFT

    Science.gov (United States)

    Mignolet, B.; Remacle, F.

    2016-12-01

    Fullerenes have a dense manifold of excited states composed of valence excited states and Rydberg states. Among Rydberg states, one distinguishes Super Atom Molecular Orbitals (SAMO), excited states in which an electron is promoted to a diffuse nanometer size molecular orbital with a hydrogenic-like character. Unlike typical Rydberg states, the electronic density of the SAMO states is mainly localized inside and in the close vicinity of the fullerene cage. In this proceeding, we propose a time-saving way to compute the electronic structure of the SAMO and Rydberg states of fullerenes at the TDDFT level by limiting the number of excitations allowed to build the excited states. We investigate the effect of limiting the number of excitations in C60 and compare it to the experimental binding energies. We also investigate the effect of the functional and basis set on the binding energies of the SAMO states.

  5. Using the Electronic Industry Code of Conduct to Evaluate Green Supply Chain Management: An Empirical Study of Taiwan’s Computer Industry

    Directory of Open Access Journals (Sweden)

    Ching-Ching Liu

    2015-03-01

    Full Text Available Electronics companies throughout Asia recognize the benefits of Green Supply Chain Management (GSCM for gaining competitive advantage. A large majority of electronics companies in Taiwan have recently adopted the Electronic Industry Citizenship Coalition (EICC Code of Conduct for defining and managing their social and environmental responsibilities throughout their supply chains. We surveyed 106 Tier 1 suppliers to the Taiwanese computer industry to determine their environmental performance using the EICC Code of Conduct (EICC Code and performed Analysis of Variance (ANOVA on the 63/106 questionnaire responses collected. We test the results to determine whether differences in product type, geographic area, and supplier size correlate with different levels of environmental performance. To our knowledge, this is the first study to analyze questionnaire data on supplier adoption to optimize the implementation of GSCM. The results suggest that characteristic classification of suppliers could be employed to enhance the efficiency of GSCM.

  6. Getting on with your computer is associated with job satisfaction in primary care: entrants to primary care should be assessed for their competency with electronic patient record systems

    Directory of Open Access Journals (Sweden)

    Simon de Lusignan

    2014-02-01

    Full Text Available Job satisfaction in primary care is associated with getting on with your computer. Many primary care professionals spend longer interacting with their computer than anything else in their day. However, the computer often makes demands rather than be an aid or supporter that has learned its user’s preferences. The use of electronic patient record (EPR systems is underrepresented in the assessment of entrants to primary care, and in definitions of the core competencies of a family physician/general practitioner. We call for this to be put right: for the use of the EPR to support direct patient care and clinical governance to be given greater prominence in training and assessment. In parallel, policy makers should ensure that the EPR system use is orientated to ensuring patients receive evidence-based care, and EPR system suppliers should explore how their systems might better support their clinician users, in particular learning their preferences.

  7. Getting on with your computer is associated with job satisfaction in primary care: entrants to primary care should be assessed for their competency with electronic patient record systems.

    Science.gov (United States)

    de Lusignan, Simon; Pearce, Christopher; Munro, Neil

    2013-01-01

    Job satisfaction in primary care is associated with getting on with your computer. Many primary care professionals spend longer interacting with their computer than anything else in their day. However, the computer often makes demands rather than be an aid or supporter that has learned its user's preferences. The use of electronic patient record (EPR) systems is underrepresented in the assessment of entrants to primary care, and in definitions of the core competencies of a family physician/general practitioner. We call for this to be put right: for the use of the EPR to support direct patient care and clinical governance to be given greater prominence in training and assessment. In parallel, policy makers should ensure that the EPR system use is orientated to ensuring patients receive evidence-based care, and EPR system suppliers should explore how their systems might better support their clinician users, in particular learning their preferences.

  8. Computational studies of suppression of microwave gas breakdown by crossed dc magnetic field using electron fluid model

    Science.gov (United States)

    Zhao, Pengcheng; Guo, Lixin; Shu, Panpan

    2016-08-01

    The gas breakdown induced by a square microwave pulse with a crossed dc magnetic field is investigated using the electron fluid model, in which the accurate electron energy distribution functions are adopted. Simulation results show that at low gas pressures the dc magnetic field of a few tenths of a tesla can prolong the breakdown formation time by reducing the mean electron energy. With the gas pressure increasing, the higher dc magnetic field is required to suppress the microwave breakdown. The electric field along the microwave propagation direction generated due to the motion of electrons obviously increases with the dc magnetic field, but it is much less than the incident electric field. The breakdown predictions of the electron fluid model agree very well with the particle-in-cell-Monte Carlo collision simulations as well as the scaling law for the microwave gas breakdown.

  9. Application of the ICRP/ICRU reference computational phantoms to internal dosimetry: calculation of specific absorbed fractions of energy for photons and electrons

    Science.gov (United States)

    Hadid, L.; Desbrée, A.; Schlattl, H.; Franck, D.; Blanchardon, E.; Zankl, M.

    2010-07-01

    The emission of radiation from a contaminated body region is connected with the dose received by radiosensitive tissue through the specific absorbed fractions (SAFs) of emitted energy, which is therefore an essential quantity for internal dose assessment. A set of SAFs were calculated using the new adult reference computational phantoms, released by the International Commission on Radiological Protection (ICRP) together with the International Commission on Radiation Units and Measurements (ICRU). Part of these results has been recently published in ICRP Publication 110 (2009 Adult reference computational phantoms (Oxford: Elsevier)). In this paper, we mainly discuss the results and also present them in numeric form. The emission of monoenergetic photons and electrons with energies ranging from 10 keV to 10 MeV was simulated for three source organs: lungs, thyroid and liver. SAFs were calculated for four target regions in the body: lungs, colon wall, breasts and stomach wall. For quality assurance purposes, the simulations were performed simultaneously at the Helmholtz Zentrum München (HMGU, Germany) and at the Institute for Radiological Protection and Nuclear Safety (IRSN, France), using the Monte Carlo transport codes EGSnrc and MCNPX, respectively. The comparison of results shows overall agreement for photons and high-energy electrons with differences lower than 8%. Nevertheless, significant differences were found for electrons at lower energy for distant source/target organ pairs. Finally, the results for photons were compared to the SAF values derived using mathematical phantoms. Significant variations that can amount to 200% were found. The main reason for these differences is the change of geometry in the more realistic voxel body models. For electrons, no SAFs have been computed with the mathematical phantoms; instead, approximate formulae have been used by both the Medical Internal Radiation Dose committee (MIRD) and the ICRP due to the limitations imposed

  10. Application of the ICRP/ICRU reference computational phantoms to internal dosimetry: calculation of specific absorbed fractions of energy for photons and electrons.

    Science.gov (United States)

    Hadid, L; Desbrée, A; Schlattl, H; Franck, D; Blanchardon, E; Zankl, M

    2010-07-07

    The emission of radiation from a contaminated body region is connected with the dose received by radiosensitive tissue through the specific absorbed fractions (SAFs) of emitted energy, which is therefore an essential quantity for internal dose assessment. A set of SAFs were calculated using the new adult reference computational phantoms, released by the International Commission on Radiological Protection (ICRP) together with the International Commission on Radiation Units and Measurements (ICRU). Part of these results has been recently published in ICRP Publication 110 (2009 Adult reference computational phantoms (Oxford: Elsevier)). In this paper, we mainly discuss the results and also present them in numeric form. The emission of monoenergetic photons and electrons with energies ranging from 10 keV to 10 MeV was simulated for three source organs: lungs, thyroid and liver. SAFs were calculated for four target regions in the body: lungs, colon wall, breasts and stomach wall. For quality assurance purposes, the simulations were performed simultaneously at the Helmholtz Zentrum München (HMGU, Germany) and at the Institute for Radiological Protection and Nuclear Safety (IRSN, France), using the Monte Carlo transport codes EGSnrc and MCNPX, respectively. The comparison of results shows overall agreement for photons and high-energy electrons with differences lower than 8%. Nevertheless, significant differences were found for electrons at lower energy for distant source/target organ pairs. Finally, the results for photons were compared to the SAF values derived using mathematical phantoms. Significant variations that can amount to 200% were found. The main reason for these differences is the change of geometry in the more realistic voxel body models. For electrons, no SAFs have been computed with the mathematical phantoms; instead, approximate formulae have been used by both the Medical Internal Radiation Dose committee (MIRD) and the ICRP due to the limitations imposed

  11. Green Computing

    Directory of Open Access Journals (Sweden)

    K. Shalini

    2013-01-01

    Full Text Available Green computing is all about using computers in a smarter and eco-friendly way. It is the environmentally responsible use of computers and related resources which includes the implementation of energy-efficient central processing units, servers and peripherals as well as reduced resource consumption and proper disposal of electronic waste .Computers certainly make up a large part of many people lives and traditionally are extremely damaging to the environment. Manufacturers of computer and its parts have been espousing the green cause to help protect environment from computers and electronic waste in any way.Research continues into key areas such as making the use of computers as energy-efficient as Possible, and designing algorithms and systems for efficiency-related computer technologies.

  12. ABOUT THE ROLE OF ROAD MAPS IN THE ELECTRONIC TRAINING TECHNOLOGY TO COMPUTER SCIENCE STUDENTS OF CLASSICAL UNIVERSITY

    Directory of Open Access Journals (Sweden)

    Nadezhda M. Andreeva

    2015-01-01

    Full Text Available The results of the analysis causes dissatisfaction with the TRAINING process of students to computer science are presented. The didactic principles of teaching from the viewpoint of perspective of ICT were refi ned. The structure of the information subject environment of teaching computer science for the individualization of teaching students with the use of road maps is described. The technique of the road maps at training of students is presented and the results of pedagogical experiment are shown. 

  13. Computational characterization of competing energy and electron transfer states in bimetallic donor-acceptor systems for photocatalytic conversion

    Science.gov (United States)

    Fredin, Lisa A.; Persson, Petter

    2016-09-01

    The rapidly growing interest in photocatalytic systems for direct solar fuel production such as hydrogen generation from water splitting is grounded in the unique opportunity to achieve charge separation in molecular systems provided by electron transfer processes. In general, both photoinduced and catalytic processes involve complicated dynamics that depend on both structural and electronic effects. Here the excited state landscape of metal centered light harvester-catalyst pairs is explored using density functional theory calculations. In weakly bound systems, the interplay between structural and electronic factors involved can be constructed from the various mononuclear relaxed excited states. For this study, supramolecular states of electron transfer and excitation energy transfer character have been constructed from constituent full optimizations of multiple charge/spin states for a set of three Ru-based light harvesters and nine transition metal catalysts (based on Ru, Rh, Re, Pd, and Co) in terms of energy, structure, and electronic properties. The complete set of combined charge-spin states for each donor-acceptor system provides information about the competition of excited state energy transfer states with the catalytically active electron transfer states, enabling the identification of the most promising candidates for photocatalytic applications from this perspective.

  14. Computational characterization of competing energy and electron transfer states in bimetallic donor-acceptor systems for photocatalytic conversion.

    Science.gov (United States)

    Fredin, Lisa A; Persson, Petter

    2016-09-14

    The rapidly growing interest in photocatalytic systems for direct solar fuel production such as hydrogen generation from water splitting is grounded in the unique opportunity to achieve charge separation in molecular systems provided by electron transfer processes. In general, both photoinduced and catalytic processes involve complicated dynamics that depend on both structural and electronic effects. Here the excited state landscape of metal centered light harvester-catalyst pairs is explored using density functional theory calculations. In weakly bound systems, the interplay between structural and electronic factors involved can be constructed from the various mononuclear relaxed excited states. For this study, supramolecular states of electron transfer and excitation energy transfer character have been constructed from constituent full optimizations of multiple charge/spin states for a set of three Ru-based light harvesters and nine transition metal catalysts (based on Ru, Rh, Re, Pd, and Co) in terms of energy, structure, and electronic properties. The complete set of combined charge-spin states for each donor-acceptor system provides information about the competition of excited state energy transfer states with the catalytically active electron transfer states, enabling the identification of the most promising candidates for photocatalytic applications from this perspective.

  15. The Chemistry of Vat Dyes. Palette of Color Monograph Series.

    Science.gov (United States)

    Epp, Dianne N.

    From prehistoric times people have been fascinated with color; from cave paintings to the latest computers, color has been a constant companion. Textiles are made more beautiful by the alteration or application of colorants. This teaching resource investigates vat dyes, a colorant class which includes the oldest dyes known as well as important…

  16. The Chemistry of Natural Dyes. Palette of Color Monograph Series.

    Science.gov (United States)

    Epp, Dianne N.

    From prehistoric times people have been fascinated with color; from cave paintings to the latest computers, color has been a constant companion. Textiles and craft items are made more beautiful by the alteration or application of colorants. This teaching resource investigates dyes obtained from natural sources, such as plants and animals. These…

  17. The Chemistry of Natural Dyes. Palette of Color Monograph Series.

    Science.gov (United States)

    Epp, Dianne N.

    From prehistoric times people have been fascinated with color; from cave paintings to the latest computers, color has been a constant companion. Textiles and craft items are made more beautiful by the alteration or application of colorants. This teaching resource investigates dyes obtained from natural sources, such as plants and animals. These…

  18. Computational synthetic geometry

    CERN Document Server

    Bokowski, Jürgen

    1989-01-01

    Computational synthetic geometry deals with methods for realizing abstract geometric objects in concrete vector spaces. This research monograph considers a large class of problems from convexity and discrete geometry including constructing convex polytopes from simplicial complexes, vector geometries from incidence structures and hyperplane arrangements from oriented matroids. It turns out that algorithms for these constructions exist if and only if arbitrary polynomial equations are decidable with respect to the underlying field. Besides such complexity theorems a variety of symbolic algorithms are discussed, and the methods are applied to obtain new mathematical results on convex polytopes, projective configurations and the combinatorics of Grassmann varieties. Finally algebraic varieties characterizing matroids and oriented matroids are introduced providing a new basis for applying computer algebra methods in this field. The necessary background knowledge is reviewed briefly. The text is accessible to stud...

  19. Arrangement and processing of monographic publications in youth sections of public libraries

    Directory of Open Access Journals (Sweden)

    Mateja Ločniškar-Fidler

    2006-01-01

    Full Text Available A systematic and transparent layout of library material on book shelves of public libraries is one of the essential conditions for successful viewing and searching of materials. The research tried to determine the contemporary classification system of library material for the youth. The data needed for the research was gathered and analyzed by a questionnaire completed by five randomly selected central public libraries. Special collections, arrangement and classification of certain fiction and specialized monographic publications for infants, teenagers and adolescents were analyzed. It was of our interest to observe whether the libraries assign the elements of a call number - which are evident on the library material and in online catalogs – according to standards and current instructions. The article also focuses on the unity and differences of the technical processing, and on color and/or image of labels which additionally explain the classification and the contents of the monographic publications for the youth.

  20. Non-European traditional herbal medicines in Europe: a community herbal monograph perspective.

    Science.gov (United States)

    Qu, Liping; Zou, Wenjun; Zhou, Zhenxiang; Zhang, Tingmo; Greef, JanVander; Wang, Mei

    2014-10-28

    The European Directive 2004/24/EC introducing a simplified registration procedure for traditional herbal medicinal products, plays an important role in harmonising the current legislation framework for all herbal medicinal products in the European Union (EU). Although substantial achievements have been made under the new scheme, only a limited number of herbal medicinal products from non-European traditions commonly used in Europe have been registered. Therefore, identification of the obstacles, and determination of appropriate means to overcome the major challenges in the registration of non-European traditional herbal medicinal products are of critical importance for the EU herbal medicinal product market. The primary aims of this study were to understand the key issues and obstacles to registration of non-European traditional herbal medicinal products within the EU. The findings may identify the need for more attention on the Community herbal monographs elaborated by the Herbal Medicinal Products Committee (HMPC), as well as further evidence based scientific research on non-European herbal substances/preparations by the scientific community. A systematic evaluation of the herbal substances and preparations included in Community herbal monographs and public statements has been carried out. The focus was herbal substances and preparations derived from non-European traditions. Of the 109 adopted Community herbal monographs, 10 are herbal substances used in Chinese traditional medicine. Where the HMPC issued a public statement because it was unable to elaborate a monograph more than half-involved herbal substances/preparations from non-European traditions. The main reasons herbal substances/preparations from non-European traditions were not accepted for inclusion in the Community herbal monographs have been identified as due to unfulfilled requirements of Directive 2004/24/EC. The most common reasons were the lack of evidence to demonstrate a 15-year minimum

  1. The UNO Aviation Monograph Series: Aviation Security: An Annotated Bibliography of Responses to the Gore Commission

    Science.gov (United States)

    Carrico, John S.; Schaaf, Michaela M.

    1998-01-01

    This monograph is a companion to UNOAI Monograph 96-2, "The Image of Airport Security: An Annotated Bibliography," compiled in June 1996. The White House Commission on Aviation Safety and Security, headed by Vice President Al Gore, was formed as a result of the TWA Flight 800 crash in August 1996. The Commission's final report included 31 recommendations addressed toward aviation security. The recommendations were cause for security issues to be revisited in the media and by the aviation industry. These developments necessitated the need for an updated bibliography to review the resulting literature. Many of the articles were written in response to the recommendations made by the Gore Commission. "Aviation Security: An Annotated Bibliography of Responses to the Gore Commission" is the result of this need.

  2. Truth, Perception, and Consequences (Proteus Monograph Series, Volume 1, Issue 1, November 2007)

    Science.gov (United States)

    2007-11-01

    TruTh , PercePTion, and consequences The Proteus Monograph Series Volume 1, Issue 1 November 2007 Report Documentation Page Form ApprovedOMB No. 0704...2007 to 00-00-2007 4. TITLE AND SUBTITLE Truth , Perception, and Consequences 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6...Intelligence, or the U.S. Government. This report is cleared for public release; distribution is unlimited. TruTh , PercePTion, and consequences by

  3. ePORT, NASA's Computer Database Program for System Safety Risk Management Oversight (Electronic Project Online Risk Tool)

    Science.gov (United States)

    Johnson, Paul W.

    2008-01-01

    ePORT (electronic Project Online Risk Tool) provides a systematic approach to using an electronic database program to manage a program/project risk management processes. This presentation will briefly cover the standard risk management procedures, then thoroughly cover NASA's Risk Management tool called ePORT. This electronic Project Online Risk Tool (ePORT) is a web-based risk management program that provides a common framework to capture and manage risks, independent of a programs/projects size and budget. It is used to thoroughly cover the risk management paradigm providing standardized evaluation criterion for common management reporting, ePORT improves Product Line, Center and Corporate Management insight, simplifies program/project manager reporting, and maintains an archive of data for historical reference.

  4. COMPUTER-BASED PREDICTION OF TOXICITY USING THE ELECTRON-CONFORMATIONAL METHOD. APPLICATION TO FRAGRANCE ALLERGENS AND OTHER ENVIRONMENTAL POLLUTANTS

    Directory of Open Access Journals (Sweden)

    Natalia N. Gorinchoy

    2012-06-01

    Full Text Available The electron-conformational (EC method is employed for the toxicophore (Tph identification and quantitative prediction of toxicity using the training set of 24 compounds that are considered as fragrance allergens. The values of a=LD50 in oral exposure of rats were chosen as a measure of toxicity. EC parameters are evaluated on the base of conformational analysis and ab initio electronic structure calculations (including solvent influence. The Tph consists of four sites which in this series of compounds are represented by three carbon and one oxygen atoms, but may be any other atoms that have the same electronic and geometric features within the tolerance limits. The regression model taking into consideration the Tph flexibility, anti-Tph shielding, and influence of out-of-Tph functional groups predicts well the experimental values of toxicity (R2 = 0.93 with a reasonable leaveone- out cross-validation.

  5. Elements for a of Rural Research Methodology. Sociological Monographs and the Rural Sociological Atlas

    Directory of Open Access Journals (Sweden)

    VERONICA DUMITRAŞCU

    2009-04-01

    Full Text Available This article attempts to provide an "X-ray image" of rural life through the inventory of certain research methods and techniques used in the study of Romanian rural communities. Sociological monographs, including the sociological rural atlas,were the epitome of Gustian sociology. The investigation of rural life focusing on certain key aspects - economic, political, and religious - simultaneously, can provide a more comprehensive perspective on the Romanian village than would be possible by considering each of these elements on its own. Hence, the monograph brings unity to past and present realities. The dynamic character of sociology, on which the Sociological School of Bucharest focused, can be applied nowadays as well. The sociologist is called forth now more than ever in order to interfere with social life. In this case, the methodological tool, that is the monograph, is very useful. Through the Social Atlas, the problems of rural communities can be anticipated and diagnosed and, as such, certain serious problems which take place in a social dimension can be averted. Hence, the Social Atlas project is very useful for research on rural life, as the maps capture the progress of social change.

  6. Are extraction methods in quantitative assays of pharmacopoeia monographs exhaustive? A comparison with pressurized liquid extraction.

    Science.gov (United States)

    Basalo, Carlos; Mohn, Tobias; Hamburger, Matthias

    2006-10-01

    The extraction methods in selected monographs of the European and the Swiss Pharmacopoeia were compared to pressurized liquid extraction (PLE) with respect to the yield of constituents to be dosed in the quantitative assay for the respective herbal drugs. The study included five drugs, Belladonnae folium, Colae semen, Boldo folium, Tanaceti herba and Agni casti fructus. They were selected to cover different classes of compounds to be analyzed and different extraction methods to be used according to the monographs. Extraction protocols for PLE were optimized by varying the solvents and number of extraction cycles. In PLE, yields > 97 % of extractable analytes were typically achieved with two extraction cycles. For alkaloid-containing drugs, the addition of ammonia prior to extraction significantly increased the yield and reduced the number of extraction cycles required for exhaustive extraction. PLE was in all cases superior to the extraction protocol of the pharmacopoeia monographs (taken as 100 %), with differences ranging from 108 % in case of parthenolide in Tanaceti herba to 343 % in case of alkaloids in Boldo folium.

  7. 运用专题导向学习进行小论文写作课程之成效探讨%The Study to Explore the Effect of the Curriculum of Essay Writing in Monograph-oriented Learning

    Institute of Scientific and Technical Information of China (English)

    张碧如; 姚湘玲; 吕秋萍

    2011-01-01

    台湾技职教育新课程的规划中,将"专题制作"纳入校定必修课程,本研究旨在探讨运用专题导向学习,利用数字学习平台以专题制作课程结合小论文写作之学习成效。研究发现专题导向学习的教学活动受到大部分学生的喜爱与欢迎,并认为可以增进认知、情意、技能及小论文写作等的能力,故专题导向学习值得在教学中推广。在专题制作课程实施过程中也发现,学习过程中提供学生合作解决问题的机会,培养使用资料搜集的技能,对于提升学生的专题相关知识及网络的使用能力等都具有正向的效果。%In the new curriculum of technical and vocational education in Taiwan,monograph has been subsumed both required and important subject to train the students to have autonomy and the ability of integration.Further,with the progress and development of computer technology,the students had rich and diverse learning situations,so this study was to investigate the learning effect of applying monograph-oriented learning which combined project making course and essay writing on e-learning platform.The results of this study showed that monograph-oriented teaching was very popular with most of the students,and they thought that it could improve cognition,affection,ability and writing ability on essay.Therefore,monograph-oriented teaching is worth promoting in teaching.We also found that the teaching not only offered the students chances of solving problem cooperatively and developing the ability of collecting information but upgraded the knowledge about the monograph,and the ability of Internet using positively.

  8. Excited-state intramolecular hydrogen transfer (ESIHT) of 1,8-Dihydroxy-9,10-anthraquinone (DHAQ) characterized by ultrafast electronic and vibrational spectroscopy and computational modeling

    KAUST Repository

    Mohammed, Omar F.

    2014-05-01

    We combine ultrafast electronic and vibrational spectroscopy and computational modeling to investigate the photoinduced excited-state intramolecular hydrogen-transfer dynamics in 1,8-dihydroxy-9,10-anthraquinone (DHAQ) in tetrachloroethene, acetonitrile, dimethyl sulfoxide, and methanol. We analyze the electronic excited states of DHAQ with various possible hydrogen-bonding schemes and provide a general description of the electronic excited-state dynamics based on a systematic analysis of femtosecond UV/vis and UV/IR pump-probe spectroscopic data. Upon photoabsorption at 400 nm, the S 2 electronic excited state is initially populated, followed by a rapid equilibration within 150 fs through population transfer to the S 1 state where DHAQ exhibits ESIHT dynamics. In this equilibration process, the excited-state population is distributed between the 9,10-quinone (S2) and 1,10-quinone (S1) states while undergoing vibrational energy redistribution, vibrational cooling, and solvation dynamics on the 0.1-50 ps time scale. Transient UV/vis pump-probe data in methanol also suggest additional relaxation dynamics on the subnanosecond time scale, which we tentatively ascribe to hydrogen bond dynamics of DHAQ with the protic solvent, affecting the equilibrium population dynamics within the S2 and S1 electronic excited states. Ultimately, the two excited singlet states decay with a solvent-dependent time constant ranging from 139 to 210 ps. The concomitant electronic ground-state recovery is, however, only partial because a large fraction of the population relaxes to the first triplet state. From the similarity of the time scales involved, we conjecture that the solvent plays a crucial role in breaking the intramolecular hydrogen bond of DHAQ during the S2/S1 relaxation to either the ground or triplet state. © 2014 American Chemical Society.

  9. Computational modeling analysis of mitochondrial superoxide production under varying substrate conditions and upon inhibition of different segments of the electron transport chain.

    Science.gov (United States)

    Markevich, Nikolai I; Hoek, Jan B

    2015-01-01

    A computational mechanistic model of superoxide (O2•-) formation in the mitochondrial electron transport chain (ETC) was developed to facilitate the quantitative analysis of factors controlling mitochondrial O2•- production and assist in the interpretation of experimental studies. The model takes into account all individual electron transfer reactions in Complexes I and III. The model accounts for multiple, often seemingly contradictory observations on the effects of ΔΨ and ΔpH, and for the effects of multiple substrate and inhibitor conditions, including differential effects of Complex III inhibitors antimycin A, myxothiazol and stigmatellin. Simulation results confirm that, in addition to O2•- formation in Complex III and at the flavin site of Complex I, the quinone binding site of Complex I is an additional superoxide generating site that accounts for experimental observations on O2•- production during reverse electron transfer. However, our simulation results predict that, when cytochrome c oxidase is inhibited during oxidation of succinate, ROS production at this site is eliminated and almost all superoxide in Complex I is generated by reduced FMN, even when the redox pressure for reverse electron transfer from succinate is strong. In addition, the model indicates that conflicting literature data on the kinetics of electron transfer in Complex III involving the iron-sulfur protein-cytochrome bL complex can be resolved in favor of a dissociation of the protein only after electron transfer to cytochrome bH. The model predictions can be helpful in understanding factors driving mitochondrial superoxide formation in intact cells and tissues.

  10. Continuous CS Analysis of Using the SIEM to Introduction to Computer Programming Education in the School of Engineering Evening Division at the Department of Electrical and Electronic Engineering

    Science.gov (United States)

    Dohi, Shinichi; Miyakawa, Osamu; Konno, Noriko

    In order to improve students’ motivation, the SIEM (School of Information Environment Method) which is the education method for the introduction of the computer programming education was developed. We focus on students’ motivation, and we have measured students’ motivation as the educational effects. After the SIEM was developed in the School of Information Environment, it applied to introduction to the computer programming education in the School of Engineering Evening Division at the Department of Electrical and Electronic Engineering. It is effective for the improvement of students’ motivation. By adding the Customer Satisfaction Analysis to the SIEM Analysis, it was able to clarify the priority level of the SIEM assessment item. In this paper, we describe results of the Customer Satisfaction Analysis.

  11. Computer simulations analysis for determining the polarity of charge generated by high energy electron irradiation of a thin film

    DEFF Research Database (Denmark)

    Malac, Marek; Hettler, Simon; Hayashida, Misa

    2017-01-01

    Detailed simulations are necessary to correctly interpret the charge polarity of electron beam irradiated thin film patch. Relying on systematic simulations we provide guidelines and movies to interpret experimentally the polarity of the charged area, to be understood as the sign of the electrost...

  12. Electronic Devices, Methods, and Computer Program Products for Selecting an Antenna Element Based on a Wireless Communication Performance Criterion

    DEFF Research Database (Denmark)

    2014-01-01

    A method of operating an electronic device includes providing a plurality of antenna elements, evaluating a wireless communication performance criterion to obtain a performance evaluation, and assigning a first one of the plurality of antenna elements to a main wireless signal reception...

  13. The Effect of Distributing Electronic Notes to Students: Ethical Considerations Raised by Computer Science Faculty at the University of Namibia

    Science.gov (United States)

    Mufeti, Tulimevava Kaunapawa; Mbale, Jameson; Suresh, Nalina

    2011-01-01

    In an effort to encourage the uptake of technology among its academic community, the University of Namibia (UNAM) introduced the Electronic Notes System (ENS) in the year 2010. The ENS was envisaged as a web-based method of distributing lecture notes to students, where the faculty members would upload the teaching materials and the students would…

  14. Computational Search for Two-Dimensional MX2 Semiconductors with Possible High Electron Mobility at Room Temperature

    Directory of Open Access Journals (Sweden)

    Zhishuo Huang

    2016-08-01

    Full Text Available Neither of the two typical two-dimensional materials, graphene and single layer MoS 2 , are good enough for developing semiconductor logical devices. We calculated the electron mobility of 14 two-dimensional semiconductors with composition of MX 2 , where M (=Mo, W, Sn, Hf, Zr and Pt are transition metals, and Xs are S, Se and Te. We approximated the electron phonon scattering matrix by deformation potentials, within which long wave longitudinal acoustical and optical phonon scatterings were included. Piezoelectric scattering in the compounds without inversion symmetry is also taken into account. We found that out of the 14 compounds, WS 2 , PtS 2 and PtSe 2 are promising for logical devices regarding the possible high electron mobility and finite band gap. Especially, the phonon limited electron mobility in PtSe 2 reaches about 4000 cm 2 ·V - 1 ·s - 1 at room temperature, which is the highest among the compounds with an indirect bandgap of about 1.25 eV under the local density approximation. Our results can be the first guide for experiments to synthesize better two-dimensional materials for future semiconductor devices.

  15. Differences in Electronic Exchanges in Synchronous and Asynchronous Computer-Mediated Communication: The Effect of Culture as a Mediating Variable

    Science.gov (United States)

    Angeli, Charoula; Schwartz, Neil H.

    2016-01-01

    Two hundred and eighty undergraduates from universities in two countries were asked to read didactic material, and then think and write about potential solutions to an ill-defined problem. The writing was conducted within a synchronous or asynchronous computer-mediated communication (CMC) environment. Asynchronous CMC took the form of email…

  16. Addressing Student Misconceptions Concerning Electron Flow in Aqueous Solutions with Instruction Including Computer Animations and Conceptual Change Strategies.

    Science.gov (United States)

    Sanger, Michael J.; Greenbowe, Thomas J.

    2000-01-01

    Investigates the effects of both computer animations of microscopic chemical processes occurring in a galvanic cell and conceptual-change instruction based on chemical demonstrations on students' conceptions of current flow in electrolyte solutions. Finds that conceptual change instruction was effective at dispelling student misconceptions but…

  17. Computer Technology in Electronic Commerce%计算机技术在电子商务中的应用

    Institute of Scientific and Technical Information of China (English)

    王珊珊

    2013-01-01

    随着计算机网络的迅猛发展,电子商务兴起并成为目前最流行的商业交易形式,越来越被人们接受。电子商务是利用计算机和网络进行的商务活动,随着电子商务的快速发展,计算机技术已经渗透到电子商务的各个环节,因此要进行电子商务必须了解计算机。%With the rapid development of computer networks, the rise of e-commerce and became the most popular form of commercial transactions, more and more people accepted. E-commerce is the use of computers and networks for business activities, with the rapid development of e-commerce, computer technology has penetrated into all aspects of e-commerce, e-commerce must therefore understand the computer.

  18. Prototype of a computer method for designing and analyzing heating, ventilating and air conditioning proportional, electronic control systems

    Science.gov (United States)

    Barlow, Steven J.

    1986-09-01

    The Air Force needs a better method of designing new and retrofit heating, ventilating and air conditioning (HVAC) control systems. Air Force engineers currently use manual design/predict/verify procedures taught at the Air Force Institute of Technology, School of Civil Engineering, HVAC Control Systems course. These existing manual procedures are iterative and time-consuming. The objectives of this research were to: (1) Locate and, if necessary, modify an existing computer-based method for designing and analyzing HVAC control systems that is compatible with the HVAC Control Systems manual procedures, or (2) Develop a new computer-based method of designing and analyzing HVAC control systems that is compatible with the existing manual procedures. Five existing computer packages were investigated in accordance with the first objective: MODSIM (for modular simulation), HVACSIM (for HVAC simulation), TRNSYS (for transient system simulation), BLAST (for building load and system thermodynamics) and Elite Building Energy Analysis Program. None were found to be compatible or adaptable to the existing manual procedures, and consequently, a prototype of a new computer method was developed in accordance with the second research objective.

  19. Addressing Student Misconceptions Concerning Electron Flow in Aqueous Solutions with Instruction Including Computer Animations and Conceptual Change Strategies.

    Science.gov (United States)

    Sanger, Michael J.; Greenbowe, Thomas J.

    2000-01-01

    Investigates the effects of both computer animations of microscopic chemical processes occurring in a galvanic cell and conceptual-change instruction based on chemical demonstrations on students' conceptions of current flow in electrolyte solutions. Finds that conceptual change instruction was effective at dispelling student misconceptions but…

  20. Facilitating Integration of Electron Beam Lithography Devices with Interactive Videodisc, Computer-Based Simulation and Job Aids.

    Science.gov (United States)

    Von Der Linn, Robert Christopher

    A needs assessment of the Grumman E-Beam Systems Group identified the requirement for additional skill mastery for the engineers who assemble, integrate, and maintain devices used to manufacture integrated circuits. Further analysis of the tasks involved led to the decision to develop interactive videodisc, computer-based job aids to enable…

  1. Differences in Electronic Exchanges in Synchronous and Asynchronous Computer-Mediated Communication: The Effect of Culture as a Mediating Variable

    Science.gov (United States)

    Angeli, Charoula; Schwartz, Neil H.

    2016-01-01

    Two hundred and eighty undergraduates from universities in two countries were asked to read didactic material, and then think and write about potential solutions to an ill-defined problem. The writing was conducted within a synchronous or asynchronous computer-mediated communication (CMC) environment. Asynchronous CMC took the form of email…

  2. Dosis: A computer program for the calculation of absorbed dose in photon and electron beams from ionization measurements in a phantom

    Science.gov (United States)

    Andreo, Pedro

    1983-06-01

    A computer program has been developed to facilitate the calculation of the absorbed dose in photon and electron beams from measurements with an ionization chamber in a phantom. The generalized Bragg-Gray theory, introduced in the latest recommendations of the Nordic Association of Clinical Physics (NACP), is used throughout the code, including more updated parameter values than those included in the NACP protocol. The calibration factor of the ionization chamber in units of absorbed dose in the air of the cavity can be derived for most of the chambers available today by using experimental data or fitted relations to Monte Carlo results.

  3. On a simple scheme for computing the electronic energy levels of a finite system from those of the corresponding infinite system.

    Science.gov (United States)

    Ajoy, Arvind; Karmalkar, Shreepad

    2010-11-03

    Computing the electronic energy levels of a finite system or nanostructure is more difficult than computing those of an infinite system or bulk material. In the literature, a technique for simplifying this computation has been proposed, wherein energy levels of a finite system are derived from those of the corresponding infinite system. So far, this method has been validated only for finite length one-dimensional systems and for higher-dimensional systems at k = 0. We establish that this technique, hereafter referred to as the confined Bloch wave (CBW) method, is valid for higher-dimensional symmorphic systems over the entire Brillouin zone, provided some symmetry requirements are satisfied. For this purpose we use a lateral surface superlattice as a model for the infinite system and a stripe or ribbon patterned in this superlattice as a model for the nanostructure. Finally, we compute the subbands of zigzag ribbons of one type patterned in artificial graphene and show that the CBW method predicts all the important subbands in these ribbons, and provides additional insight into the nature of their wavefunctions.

  4. Erratum: New Encoding Method of Parameter for Dynamic Encoding Algorithm for Searches (DEAS) [IEICE Transactions on Fundamentals of Electronics, Communications and Computer Sciences E94.A (2011) , No. 9 pp.1804-1816

    Science.gov (United States)

    Park, Youngsu; Kim, Jong-Wook; Kim, Johwan; Kim, Sang Woo

    Erratum: New Encoding Method of Parameter for Dynamic Encoding Algorithm for Searches (DEAS) [IEICE Transactions on Fundamentals of Electronics, Communications and Computer Sciences E94.A (2011) , No. 9 pp.1804-1816

  5. Practical electronics handbook

    CERN Document Server

    Sinclair, Ian R

    2013-01-01

    Practical Electronics Handbook, Third Edition provides the frequently used and highly applicable principles of electronics and electronic circuits.The book contains relevant information in electronics. The topics discussed in the text include passive and active discrete components; linear and digital I.C.s; microprocessors and microprocessor systems; digital-analogue conversions; computer aids in electronics design; and electronic hardware components.Electronic circuit constructors, service engineers, electronic design engineers, and anyone with an interest in electronics will find the book ve

  6. Quantum Computational Studies of Electron Transfer in Respiratory Complex III and its Application for Designing New Mitocan Drugs

    Science.gov (United States)

    Hagras, Muhammad Ahmed

    Electron transfer occurs in many biological systems which are imperative to sustain life; oxidative phosphorylation in prokaryotes and eukaryotes, and photophosphorylation in photosynthetic and plant cells are well-balanced and complementary processes. Investigating electron transfer in those natural systems provides detailed knowledge of the atomistic events that lead eventually to production of ATP, or harvesting light energy. Ubiquinol:cytochrome c oxidoreductase complex (also known as bc 1 complex, or respiratory complex III) is a middle player in the electron transport proton pumping orchestra, located in the inner-mitochondrial membrane in eukaryotes or plasma membrane in prokaryotes, which converts the free energy of redox reactions to electrochemical proton gradient across the membrane, following the fundamental chemiosmotic principle discovered by Peter Mitchell 1. In humans, the malfunctioned bc1 complex plays a major role in many neurodegenerative diseases, stress-induced aging, and cancer development, because it produces most of the reactive oxygen species, which are also involved in cellular signaling 2. The mitochondrial bc1 complex has an intertwined dimeric structure comprised of 11 subunits in each monomer, but only three of them have catalytic function, and those are the only domains found in bacterial bc1 complex. The core subunits include: Rieske domain, which incorporates iron-sulfur cluster [2Fe-2S]; trans-membrane cytochrome b domain, incorporating low-potential heme group (heme b L) and high-potential heme group (heme b H); and cytochrome c1 domain, containing heme c1 group and two separate binding sites, Qo (or QP) site where the hydrophobic electron carrier ubihydroquinol QH2 is oxidized, and Qi (or QN) site where ubiquinone molecule Q is reduced 3. Electrons and protons in the bc1 complex flow according to the proton-motive Q-cycle proposed by Mitchell, which includes a unique electron flow bifurcation at the Qo site. At this site, one

  7. Electronic structure and rovibrational properties of ZnOH in the X{sup ~2}A{sup ′} electronic state: A computational molecular spectroscopy study

    Energy Technology Data Exchange (ETDEWEB)

    Hirano, Tsuneo, E-mail: hirano@nccsk.com [Department of Chemistry, Faculty of Science, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, Tokyo 112-8610 (Japan); Andaloussi, Mounir Ben Dahman; Jensen, Per, E-mail: jensen@uni-wuppertal.de [Physikalische und Theoretische Chemie, Bergische Universität, D-42097 Wuppertal (Germany); Nagashima, Umpei [Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan)

    2014-09-07

    The three-dimensional ground-state potential energy surface of ZnOH has been calculated ab initio at the MR-SDCI+Q-DK3/[QZP ANO-RCC (Zn, O, H)] level of theory and used as basis for a study of the rovibrational properties carried out by means of the program MORBID (Morse Oscillator Rigid Bender Internal Dynamics). The electronic ground state is  {sup 2}A′ (correlating with {sup 2}Σ{sup +} at the linear configuration). The equilibrium structure has r{sub e}(Zn–O) = 1.8028 Å, r{sub e}(O–H) = 0.9606 Å, and ∠{sub e}(Zn–O–H) = 114.9°. The Zn–O bond is essentially ionic, with appreciable covalency. The bonding character is compared with those of FeOH (quasi-linear) and CsOH (linear). The rovibrationally averaged structural parameters, determined as expectation values over MORBID wavefunctions, are 〈r(Zn–O)〉{sub 0} = 1.8078 Å, 〈r(O–H)〉{sub 0} = 0.9778 Å, and 〈∠(Zn–O–H)〉{sub 0} = 117°. The Yamada-Winnewisser quasi-linearity parameter is found to be γ{sub 0} = 0.84, which is close to 1.0 as expected for a bent molecule. Since no experimental rovibrational spectrum has been reported thus far, this spectrum has been simulated from the ab initio potential energy and dipole moment surfaces. The amphoteric character of ZnOH is also discussed.

  8. Computational assessment of electron density in metallo-organic nickel pincer complexes for formation of PC bonds.

    Science.gov (United States)

    Eller, Joshua J; Downey, Karen

    2015-10-05

    Hydrophosphination is an atomically efficient method for introducing new carbon-phosphorous bonds in organic synthesis. New late-transition metal catalytic complexes are proposed to facilitate this process. These nickel-based complexes are analyzed using semiempirical (SE), Hartree-Fock (H-F), and density functional theory (DFT) models. H-F proves to be ineffective, while the SE approach has limited, qualitative use. DFT shows electron density at the metal center suitable for catalyzing bond formation in the proposed, reductive hydrophosphination mechanism. It also shows that the pincer complexes under investigation are relatively insensitive to solvent dielectric constant and to the chemical character of the monodentate ligand, both in terms of electron distribution and in terms of molecular orbital energies.

  9. Computational Study of Nb-Doped-SnO2/Pt Interfaces: Dopant Segregation, Electronic Transport, and Catalytic Properties

    DEFF Research Database (Denmark)

    Fu, Qiang; Halck, Niels Bendtsen; Hansen, Heine Anton

    2017-01-01

    in the subsurface layers of the NTO substrate, whereas their transport across the Pt/NTO interface is hindered by a high thermodynamic barrier under the operating condition of PEMFCs. The interfacial transport of Sn is, however, more facile, indicating possible formations of Sn Pt alloys and tin oxides...... functional theory and non equilibrium Green's function study, we investigate the Nb segregation at Pt/NTO interfaces under operational electrochemical conditions, and reveal the resulting effects on the electronic transport, as well as the catalytic properties. We find that the Nb dopants tend to aggregate....... The electronic conductivities of the Pt/NTO systems are not particularly sensitive to the distance of the Nb dopants relative to the interface, but depend explicitly on the Nb concentration and configuration. Through a dopant induced ligand effect, the NTO substrates can improve the catalytic activity of the Pt...

  10. Computational study and experimental validation of porous structures fabricated by electron beam melting: A challenge to avoid stress shielding

    Energy Technology Data Exchange (ETDEWEB)

    Herrera, A. [Department of Mechanical Engineering, University of Las Palmas de Gran Canaria (Spain); Yánez, A., E-mail: myanez@dim.ulpgc.es [Department of Mechanical Engineering, University of Las Palmas de Gran Canaria (Spain); Martel, O. [Department of Mechanical Engineering, University of Las Palmas de Gran Canaria (Spain); Afonso, H.; Monopoli, D. [Department of Mechanical Engineering, Instituto Tecnológico de Canarias (Spain)

    2014-12-01

    In this paper, several diamond non-stochastic lattice structures, fabricated by electron beam melting, were mechanically characterized by compression tests. A finite element model of the structures was developed, obtaining an equation that estimates the elastic modulus of the lattice structure. Finally, the differences between the numerical and the experimental results were analyzed and discussed. - Highlights: • Diamond non-stochastic lattice structures were fabricated by electron beam melting. • Finite element models of the structures were developed. • An inverse relationship between aspect ratio and elastic modulus it is shown. • An equation that estimates the elastic modulus of the structure was obtained. • Differences between the numerical and the experimental results were discussed.

  11. Numerical optimization with computational errors

    CERN Document Server

    Zaslavski, Alexander J

    2016-01-01

    This book studies the approximate solutions of optimization problems in the presence of computational errors. A number of results are presented on the convergence behavior of algorithms in a Hilbert space; these algorithms are examined taking into account computational errors. The author illustrates that algorithms generate a good approximate solution, if computational errors are bounded from above by a small positive constant. Known computational errors are examined with the aim of determining an approximate solution. Researchers and students interested in the optimization theory and its applications will find this book instructive and informative. This monograph contains 16 chapters; including a chapters devoted to the subgradient projection algorithm, the mirror descent algorithm, gradient projection algorithm, the Weiszfelds method, constrained convex minimization problems, the convergence of a proximal point method in a Hilbert space, the continuous subgradient method, penalty methods and Newton’s meth...

  12. One-hundred-nm-scale electronic structure and transport calculations of organic polymers on the K computer

    Science.gov (United States)

    Imachi, Hiroto; Yokoyama, Seiya; Kaji, Takami; Abe, Yukiya; Tada, Tomofumi; Hoshi, Takeo

    2016-12-01

    One-hundred-nm-scale electronic structure calculations were carried out on the K supercomputer by our original simulation code ELSES (http://www.elses.jp/) The present paper reports preliminary results of transport calculations for condensed organic polymers. Large-scale calculations are realized by novel massively parallel order-N algorithms. The transport calculations were carried out as a theoretical extension for the quantum wavepacket dynamics simulation. The method was applied to a single polymer chain and condensed polymers.

  13. Computational study and experimental validation of porous structures fabricated by electron beam melting: a challenge to avoid stress shielding.

    Science.gov (United States)

    Herrera, A; Yánez, A; Martel, O; Afonso, H; Monopoli, D

    2014-12-01

    In this paper, several diamond non-stochastic lattice structures, fabricated by electron beam melting, were mechanically characterized by compression tests. A finite element model of the structures was developed, obtaining an equation that estimates the elastic modulus of the lattice structure. Finally, the differences between the numerical and the experimental results were analyzed and discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

  14. Proceedings of the International Workshop on Computational Electronics Held at Leeds University (United Kingdom) on August 11-13 1993

    Science.gov (United States)

    1993-08-01

    J.N. Tsitsiklis, Parallel and Distributed Computation, Prentice Hall Inc., 1989 171 R.D. Williams . "Performance of dynamic load balancing algorithms...with the a partition using the exact separated potentials ADI ( SPADI ). Figure I compares these in a first-order scheme. We plot the fractional...NPADL After t -200, SPADI fluctuates due to round-off error. Using second-order operator separation ("true" ADI), the APADI scheme is significantly

  15. UV-Photoelectron Spectroscopy of 1,2- and 1,3-Azaborines: A Combined Experimental and Computational Electronic Structure Analysis

    Science.gov (United States)

    Chrostowska, Anna; Xu, Senmiao; Lamm, Ashley N.; Mazière, Audrey; Weber, Christopher D.; Dargelos, Alain; Baylère, Patrick; Graciaa, Alain; Liu, Shih-Yuan

    2012-01-01

    We present a comprehensive electronic structure analysis of structurally simple BN heterocycles using a combined UV-photoelectron spectroscopy (UV-PES) / computational chemistry approach. Gas-phase He I photoelectron spectra of 1,2-dihydro-1,2-azaborine 1, N-Me-1,2-BN-toluene 2, and N-Me-1,3-BN-toluene 3 have been recorded, assessed by density functional theory calculations, and compared with their corresponding carbonaceous analogues benzene and toluene. The first ionization energies of these BN heterocycles are in the order N-Me-1,3-BN-toluene 3 (8.0 eV) 2 (2.209 Debye) > 1 (2.154 Debye) > toluene (0.349 Debye) > benzene (0 Debye) and are consistent with experimental observations. The λmax in the UV-Vis absorption spectra are in the order 3 (297 nm) > 2 (278 nm) > 1 (269 nm) > toluene (262 nm) > benzene (255 nm). We also establish that the measured anodic peak potentials and electrophilic aromatic substitution (EAS) reactivity of BN heterocycles 1–3 are consistent with the electronic structure description determined by the combined UV-PES/computational chemistry approach. PMID:22616808

  16. Electronic Homework.

    Science.gov (United States)

    Lee, Fong-lok; Heyworth, Rex M.

    The Electronic Homework assistant system is composed of two components: the Computer Tutor and the Homework Administrator. The Computer Tutor is an intelligent tutoring system that can provide personal assistance like supplying hints, checking errors, providing remediation and prioritizing problems. The Homework Administrator is a teacher's…

  17. Theoretical Modeling of Molecular and Electron Kinetic Processes. Volume I. Theoretical Formulation of Analysis and Description of Computer Program.

    Science.gov (United States)

    1979-01-01

    to motivate the form of the results for inelastic binary collisions characterized by an isotropic scattering cross section. For an inelastic...which are excited or ionized by the e -beam . Strictly speaking , the reverse process for reaction (101. 1) should also be included, although its...ETC F/S 20/5 THEORETICAL MODELING OF MOLECULAR AND ELECTRON KINETIC PROCESS~— efl ~ (rj)JAN 79 W B LACINA NO OO i~—78—C—Ofl9UNCLASSIFIED NRTC—79—7R

  18. Assessment of Relative Importance of Tablet Computer Features in Supporting Direct Electronic Documentation of Encounters by Eye Care Professionals

    Science.gov (United States)

    Kacmaz, Roje O.; Arbanas, Jennifer M.; Lee, Paul P.; Lobach, David F.

    2005-01-01

    Extensive utilization of mobile devices at the point of care will depend on device acceptance by the providers. We conducted focus groups involving nine eye care professionals to evaluate and elucidate the most important features of a tablet Personal Computer (PC) for data entry at the point of care. Ease of use, and quality and size of display were considered to be the most critical features of such a mobile device by the majority of the participants. Keyboard and weight of device were deemed to be the least important features of a tablet PC. PMID:16779288

  19. Computer programming and computer systems

    CERN Document Server

    Hassitt, Anthony

    1966-01-01

    Computer Programming and Computer Systems imparts a "reading knowledge? of computer systems.This book describes the aspects of machine-language programming, monitor systems, computer hardware, and advanced programming that every thorough programmer should be acquainted with. This text discusses the automatic electronic digital computers, symbolic language, Reverse Polish Notation, and Fortran into assembly language. The routine for reading blocked tapes, dimension statements in subroutines, general-purpose input routine, and efficient use of memory are also elaborated.This publication is inten

  20. Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study.

    Science.gov (United States)

    Biswas, Abul Kalam; Barik, Sunirmal; Das, Amitava; Ganguly, Bishwajit

    2016-06-01

    We have reported a number of new metal-free organic dyes (2-6) that have cyclic asymmetric benzotripyrrole derivatives as donor groups with peripheral nitrogen atoms in the ring, fluorine and thiophene groups as π-spacers, and a cyanoacrylic acid acceptor group. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to examine the influence of the position of the donor nitrogen atom and π-conjugation on solar cell performance. The calculated electron-injection driving force (ΔG inject), electron-regeneration driving force (ΔG regen), light-harvesting efficiency (LHE), dipole moment (μ normal), and number of electrons transferred (∆q) indicate that dyes 3, 4, and 6 have significantly higher efficiencies than reference dye 1, which exhibits high efficiency. We also extended our comparison to some other reported dyes, 7-9, which have a donor nitrogen atom in the middle of the ring system. The computed results suggest that dye 6 possesses a higher incident photon to current conversion efficiency (IPCE) than reported dyes 7-9. Thus, the use of donor groups with peripheral nitrogen atoms appears to lead to more efficient dyes than those in which the nitrogen atom is present in the middle of the donor ring system. Graphical Abstract The locations of the nitrogen atoms in the donor groups in the designed dye molecules have an important influence on DSSC efficiency.

  1. Working Length Determination Using Cone-Beam Computed Tomography, Periapical Radiography and Electronic Apex Locator in Teeth with Apical Periodontitis: A Clinical Study

    Science.gov (United States)

    de Morais, André Luiz Gomide; de Alencar, Ana Helena Gonçalves; Estrela, Cyntia Rodrigues de Araújo; Decurcio, Daniel Almeida; Estrela, Carlos

    2016-01-01

    Introduction: The purpose of this clinical study was to compare the accuracy of working length (WL) determination using cone-beam computed tomography (CBCT), conventional periapical radiographies and electronic apex locator. Methods and Materials: This study was conducted during root canal treatment of 19 patients with a total of 30 single-rooted teeth diagnosed with apical periodontitis. After taking the initial parallel periapical radiographies, the initial file was advanced into the canal until the WL was detected by the apex locator. Subsequently, the WL was measured and WL radiographies were taken with the file set in the canal. Afterwards, CBCT images were acquired. These three measurements were tabulated and compared and the data were analyzed using the Friedman test. The level of significance was set at 0.05. Results: The mean values for WL determination by electronic apex locator, periapical radiograph and CBCT images were 22.25, 22.43 and 22.65, respectively which was not statistically significant (P>0.05). Conclusion: Working length determination using CBCT images was precise when compared to radiographic method and electronic apex locator. PMID:27471524

  2. Excited-State Deactivation of Adenine by Electron-Driven Proton-Transfer Reactions in Adenine-Water Clusters: A Computational Study.

    Science.gov (United States)

    Wu, Xiuxiu; Karsili, Tolga N V; Domcke, Wolfgang

    2016-05-04

    The reactivity of photoexcited 9H-adenine with hydrogen-bonded water molecules in the 9H-adenine-(H2 O)5 cluster is investigated by using ab initio electronic structure methods, focusing on the photoreactivity of the three basic sites of 9H-adenine. The energy profiles of excited-state reaction paths for electron/proton transfer from water to adenine are computed. For two of the three sites, a barrierless or nearly barrierless reaction path towards a low-lying S1 -S0 conical intersection is found. This reaction mechanism, which is specific for adenine in an aqueous environment, can explain the substantially shortened excited-state lifetime of 9H-adenine in water. Depending on the branching ratio of the nonadiabatic dynamics at the S1 -S0 conical intersection, the electron/proton transfer process can enhance the photostability of 9H-adenine in water or can lead to the generation of adenine-H(⋅) and OH(⋅) free radicals. Although the branching ratio is yet unknown, these findings indicate that adenine might have served as a catalyst for energy harvesting by water splitting in the early stages of the evolution of life. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Electron microscopy and computational studies of Ebh, a giant cell-wall-associated protein from Staphylococcus aureus.

    Science.gov (United States)

    Sakamoto, Sou; Tanaka, Yoshikazu; Tanaka, Isao; Takei, Toshiaki; Yu, Jian; Kuroda, Makoto; Yao, Min; Ohta, Toshiko; Tsumoto, Kouhei

    2008-11-14

    Ebh, a giant protein found in staphylococci, contains several domains, including a large central region with 52 imperfect repeats of a domain composed of 126 amino acids. We used electron microscopy to observe the rod-like structure of a partial Ebh protein containing 10 repeating units. This is the first report of the direct observation of an Ebh structure containing a large number of repeating units, although structures containing one, two, or four repeating units have been reported. The observed structure of the partial Ebh protein was distorted and had a length of ca. 520A and a width of ca. 21A. The observed structures were consistent with those deduced from crystal structure analysis, suggesting that the Ebh domains are connected to form a rod-like structure. The crystal structure data revealed distorted, string-like features in the simulated structure of the whole-length Ebh protein. Superposition of fragments of the simulated whole-length structure of the Ebh protein onto each electron micrograph showed a high level of correlation between the observed and calculated structures. These results suggest that Ebh is composed of highly flexible filate molecules. The highly repetitive structure and the associated unique structural flexibility of Ebh support the proposed function of this protein, i.e. binding to sugars in the cell wall. This binding might result in intra-cell-wall cross-linking that contributes to the rigidity of bacterial cells.

  4. A monograph on the remediation of hazardous phthalates.

    Science.gov (United States)

    Benjamin, Sailas; Pradeep, Selvanesan; Josh, Moolakkariyil Sarath; Kumar, Sunil; Masai, Eiji

    2015-11-15

    Phthalates or phthalic acid esters are a group of xenobiotic and hazardous compounds blended in plastics to enhance their plasticity and versatility. Enormous quantities of phthalates are produced globally for the production of plastic goods, whose disposal and leaching out into the surroundings cause serious concerns to the environment, biota and human health. Though in silico computational, in vitro mechanistic, pre-clinical animal and clinical human studies showed endocrine disruption, hepatotoxic, teratogenic and carcinogenic properties, usage of phthalates continues due to their cuteness, attractive chemical properties, low production cost and lack of suitable alternatives. Studies revealed that microbes isolated from phthalate-contaminated environmental niches efficiently bioremediate various phthalates. Based upon this background, this review addresses the enumeration of major phthalates used in industry, routes of environmental contamination, evidences for health hazards, routes for in situ and ex situ microbial degradation, bacterial pathways involved in the degradation, major enzymes involved in the degradation process, half-lives of phthalates in environments, etc. Briefly, this handy module would enable the readers, environmentalists and policy makers to understand the impact of phthalates on the environment and the biota, coupled with the concerted microbial efforts to alleviate the burden of ever increasing load posed by phthalates.

  5. Computational and ESR studies of electron attachment to decafluorocyclopentane, octafluorocyclobutane, and hexafluorocyclopropane: electron affinities of the molecules and the structures of their stable negative ions as determined from 13C and 19F hyperfine coupling constants.

    Science.gov (United States)

    ElSohly, Adel M; Tschumper, Gregory S; Crocombe, Richard A; Wang, Jih Tzong; Williams, Ffrancon

    2005-08-01

    High-resolution ESR spectra of the ground-state negative ions of hexafluorocyclopropane (c-C3F6*-), octafluorocyclobutane (c-C4F8*-), and decafluorocyclopentane (c-C5F10*-) are reported and their isotropic 19F hyperfine coupling constants (hfcc) of 198.6 +/- 0.4 G, 147.6 +/- 0.4 G, and 117.9 +/- 0.4 G, respectively, are in inverse ratio to the total number of fluorine atoms per anion. Together with the small value of 5.2 +/- 0.4 G determined for the isotropic 13C hfcc of c-C4F8*-, these results indicate that in each case the singly occupied molecular orbital (SOMO) is delocalized over the equivalent fluorines and possesses a nodal plane through the carbon atoms of a time-averaged D(nh) structure. A series of quantum chemical computations were carried out to further characterize these anions and their neutral counterparts. Both the B3LYP density functional and second-order Møller-Plesset perturbation theory (MP2) indicate that c-C3F6*- adopts a D(3h) geometry and a (2)A2'' ground electronic state, that c-C4F8*- adopts a D(4h) geometry and a (2)A2u ground electronic state, and that c-C5F10*- adopts a C(s) structure and a (2)A' electronic state. Moreover, the 19F hyperfine coupling constants computed with the MP2 method and a high quality triple-zeta basis set are within 1% of the experimental values. Also, the values computed for the 13C hfcc of c-C4F8*- are consistent with the experimental value of 5.2 G. Therefore, in keeping with the ESR results, these negative ions derived from first-row elements can be characterized as pi* species. In addition, the hypervalency of these perfluorocycloalkane radical anions has been clarified.

  6. Postcolonial Times: Lock the Gate or Pull Down the Fences? A special Monograph Edition

    Directory of Open Access Journals (Sweden)

    Bill Boyd

    2013-06-01

    understands but that does not actually express what you mean, or speak your own language and risk the other party not understanding what you mean. Copyright © Bill Boyd 2013. This text may be archived and redistributed both in electronic form and in hard copy, provided that the author and journal are properly cited and no fee is charged. Coolabah, No.12, 2013, ISSN 1988-5946, Observatori: Centre d’Estudis Australians, Australian Studies Centre, Universitat de Barcelona 2 From a postcolonial studies perspective, this example reminds students of two key processes. First, students need to master the intellectual skills of the humanities in order to provide critical analysis of social situations. Secondly, students need to know that, as western scholars, they are as much part of any postcolonial problem as those in power, and therefore need to develop good reflective skills and to learn to think ‘otherwise’. This invited monograph is the text of the lecture, supplemented with further comments and illustrations, delivered to second year Humanities students at the University of Barcelona, Catalonia, on Monday 8th April 2013

  7. Biodegradable radiopaque microspheres for the evaluation of regional pulmonary blood flow distribution using electron-beam computed tomography

    Science.gov (United States)

    Workman, Michael J.; Tajik, Jehangir K.; Robinson, Miguel T.; Hoffman, Eric A.

    1994-05-01

    Accurate measurement of regional pulmonary blood flow distribution is of interest both as a research and diagnostic tool. Measurements of regional pulmonary perfusion via x-ray CT offer the possibility of detecting perfusion deficits due to pulmonary embolus while maintaining a high degree of anatomic detail. Use of bolus injection of conventional radiopaque contrast with associated short mean transit times (5 - 7 seconds), requires a high degree of temporal resolution offered clinically only by electron beam x-ray CT (Imatron). The present study was intended to characterize biodegradable radiopaque microspheres as an alternative contrast agent which would allow for measurement of regional pulmonary blood flow with scanning times associated with conventional or spiral thin slice, volumetric x-ray CT protocols. To test this, a dog was scanned at 6 slice levels and 13 time points with image acquisition gated to the cardiac cycle. Lung volumes were maintained at functional residual capacity.

  8. How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?

    Energy Technology Data Exchange (ETDEWEB)

    Thakkar, Ajit J., E-mail: ajit@unb.ca; Wu, Taozhe [Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 5A3 (Canada)

    2015-10-14

    Static electronic dipole polarizabilities for 135 molecules are calculated using second-order Møller-Plesset perturbation theory and six density functionals recently recommended for polarizabilities. Comparison is made with the best gas-phase experimental data. The lowest mean absolute percent deviations from the best experimental values for all 135 molecules are 3.03% and 3.08% for the LC-τHCTH and M11 functionals, respectively. Excluding the eight extreme outliers for which the experimental values are almost certainly in error, the mean absolute percent deviation for the remaining 127 molecules drops to 2.42% and 2.48% for the LC-τHCTH and M11 functionals, respectively. Detailed comparison enables us to identify 32 molecules for which the discrepancy between the calculated and experimental values warrants further investigation.

  9. Electronic structure computation and differential capacitance profile in δ-doped FET as a function of hydrostatic pressure

    Energy Technology Data Exchange (ETDEWEB)

    Carlos-Pinedo, C.; Rodríguez-Vargas, I.; Martínez-Orozco, J. C. [Unidad Académica de Física. Universidad Autónoma de Zacatecas. Calzada Solidaridad Esquina con Paseo la Bufa S/N. C.P. 98060, Zacatecas, Zac. (Mexico)

    2014-05-15

    In this work we present the results obtained from the calculation of the level structure of a n-type delta-doped well Field Effect Transistor when is subjected to hydrostatic pressure. We study the energy level structure as a function of hydrostatic pressure within the range of 0 to 6 kbar for different Schottky barrier height (SBH). We use an analytical expression for the effect of hydrostatic pressure on the SBH and the pressure dependence of the basic parameters of the system as the effective mass m(P) and the dielectric constant ε(P) of GaAs. We found that due to the effects of hydrostatic pressure, in addition to electronic level structure alteration, the profile of the differential capacitance per unit area C{sup −2} is affected.

  10. Numerical computation of space-charge fields of electron bunches in a beam pipe of elliptical shape

    Energy Technology Data Exchange (ETDEWEB)

    Markovik, A.

    2005-09-28

    This work deals in particularly with 3D numerical simulations of space-charge fields from electron bunches in a beam pipe with elliptical cross-section. To obtain the space-charge fields it is necessary to calculate the Poisson equation with given boundary condition and space charge distribution. The discretization of the Poisson equation by the method of finite differences on a Cartesian grid, as well as setting up the coefficient matrix A for the elliptical domain are explained in the section 2. In the section 3 the properties of the coefficient matrix and possible numerical algorithms suitable for solving non-symmetrical linear systems of equations are introduced. In the following section 4, the applied solver algorithms are investigated by numerical tests with right hand side function for which the analytical solution is known. (orig.)

  11. Experimentally calibrated computational chemistry of tryptophan hydroxylase: Trans influence, hydrogen-bonding, and 18-electron rule govern O-2-activation

    DEFF Research Database (Denmark)

    Haahr, Lærke Tvedebrink; Kepp, Kasper Planeta; Boesen, Jane

    2010-01-01

    ) and a peroxo intermediate with peroxide trans to glutamate (Pglu) were found to be consistent (0.57–0.59 mm/s) with experimental Mössbauer isomer shifts (0.55 mm/s) and had low computed free energies. The weaker trans influence of histidine is shown to give rise to a bent O2 coordination mode with O2 pointing...... with the experimental value (0.25 mm/s) which we propose as the structure of the hydroxylating intermediate, with the tryptophan substrate well located for further reaction 3.5 Å from the ferryl group. Based on the optimized transition states, the activation barriers for the two paths (glu and his) are similar, so...

  12. Transient kinetics of electron transfer reactions of flavodoxin: ionic strength dependence of semiquinone oxidation by cytochrome c, ferricyanide, and ferric ethylenediaminetetraacetic acid and computer modeling of reaction complexes.

    Science.gov (United States)

    Simondsen, R P; Weber, P C; Salemme, F R; Tollin, G

    1982-12-07

    Electron transfer reactions between Clostridum pasteurianum flavodoxin semiquinone and various oxidants [horse heart cytochrome c, ferricyanide, and ferric ethylenediaminetetraacetic [horse heart cytochrome c, ferricyanide, and ferric ethylenediaminetetraacetic acid (EDTA)] have been studied as a function of ionic strength by using stopped-flow spectrophotometry. The cytochrome c reaction is complicated by the existence of two cytochrome species which react at different rates and whose relative concentrations are ionic strength dependent. Only the faster of these two reactions is considered here. At low ionic strength, complex formation between cytochrome c and flavodoxin is indicated by a leveling off of the pseudo-first-order rate constant at high cytochrome c concentration. This is not observed for either ferricyanide or ferric EDTA. For cytochrome c, the rate and association constants for complex formation were found to increase with decreasing ionic strength, consistent with negative charges on flavodoxin interacting with the positively charged cytochrome electron transfer site. Both ferricyanide and ferric EDTA are negatively charged oxidants, and the rate data respond to ionic strength changes as would be predicted for reactants of the same charge sign. These results demonstrate that electrostatic interactions involving negatively charged groups are important in orienting flavodoxin with respect to oxidants during electron transfer. We have also carried out computer modeling studies of putative complexes of flavodoxin with cytochrome c and ferricyanide, which relate their structural properties to both the observed kinetic behavior and some more general features of physiological electron transfer processes. The results of this study are consistent with the ionic strength behavior described above.

  13. Prioritizing Chemicals for Risk Assessment Using Chemoinformatics: Examples from the IARC Monographs on Pesticides.

    Science.gov (United States)

    Guha, Neela; Guyton, Kathryn Z; Loomis, Dana; Barupal, Dinesh Kumar

    2016-12-01

    Identifying cancer hazards is the first step towards cancer prevention. The International Agency for Research on Cancer (IARC) Monographs Programme, which has evaluated nearly 1,000 agents for their carcinogenic potential since 1971, typically selects agents for hazard identification on the basis of public nominations, expert advice, published data on carcinogenicity, and public health importance. Here, we present a novel and complementary strategy for identifying agents for hazard evaluation using chemoinformatics, database integration, and automated text mining. To inform selection among a broad range of pesticides nominated for evaluation, we identified and screened nearly 6,000 relevant chemical structures, after which we systematically compiled information on 980 pesticides, creating network maps that allowed cluster visualization by chemical similarity, pesticide class, and publicly available information concerning cancer epidemiology, cancer bioassays, and carcinogenic mechanisms. For the IARC Monograph meetings that took place in March and June 2015, this approach supported high-priority evaluation of glyphosate, malathion, parathion, tetrachlorvinphos, diazinon, p,p'-dichlorodiphenyltrichloroethane (DDT), lindane, and 2,4-dichlorophenoxyacetic acid (2,4-D). This systematic approach, accounting for chemical similarity and overlaying multiple data sources, can be used by risk assessors as well as by researchers to systematize, inform, and increase efficiency in selecting and prioritizing agents for hazard identification, risk assessment, regulation, or further investigation. This approach could be extended to an array of outcomes and agents, including occupational carcinogens, drugs, and foods. Citation: Guha N, Guyton KZ, Loomis D, Barupal DK. 2016. Prioritizing chemicals for risk assessment using chemoinformatics: examples from the IARC Monographs on Pesticides. Environ Health Perspect 124:1823-1829; http://dx.doi.org/10.1289/EHP186.

  14. Prioritizing Chemicals for Risk Assessment Using Chemoinformatics: Examples from the IARC Monographs on Pesticides

    Science.gov (United States)

    Guha, Neela; Guyton, Kathryn Z.; Loomis, Dana; Barupal, Dinesh Kumar

    2016-01-01

    Background: Identifying cancer hazards is the first step towards cancer prevention. The International Agency for Research on Cancer (IARC) Monographs Programme, which has evaluated nearly 1,000 agents for their carcinogenic potential since 1971, typically selects agents for hazard identification on the basis of public nominations, expert advice, published data on carcinogenicity, and public health importance. Objectives: Here, we present a novel and complementary strategy for identifying agents for hazard evaluation using chemoinformatics, database integration, and automated text mining. Discussion: To inform selection among a broad range of pesticides nominated for evaluation, we identified and screened nearly 6,000 relevant chemical structures, after which we systematically compiled information on 980 pesticides, creating network maps that allowed cluster visualization by chemical similarity, pesticide class, and publicly available information concerning cancer epidemiology, cancer bioassays, and carcinogenic mechanisms. For the IARC Monograph meetings that took place in March and June 2015, this approach supported high-priority evaluation of glyphosate, malathion, parathion, tetrachlorvinphos, diazinon, p,p′-dichlorodiphenyltrichloroethane (DDT), lindane, and 2,4-dichlorophenoxyacetic acid (2,4-D). Conclusions: This systematic approach, accounting for chemical similarity and overlaying multiple data sources, can be used by risk assessors as well as by researchers to systematize, inform, and increase efficiency in selecting and prioritizing agents for hazard identification, risk assessment, regulation, or further investigation. This approach could be extended to an array of outcomes and agents, including occupational carcinogens, drugs, and foods. Citation: Guha N, Guyton KZ, Loomis D, Barupal DK. 2016. Prioritizing chemicals for risk assessment using chemoinformatics: examples from the IARC Monographs on Pesticides. Environ Health Perspect 124:1823–1829;

  15. Le monde du theatre: monographie relative au montage d'une piece de theatre (The World of Theater: Monograph on Mounting a Theatrical Production).

    Science.gov (United States)

    Bokor, Pierre

    This monograph (in French) provides Alberta teachers with information relating to teaching about the world of the theater, and discusses the principal elements to be considered in mounting a theatrical production. It is intended for French language dramatic arts teachers (both in immersion courses and French-speaking schools). The monograph's four…

  16. A Review of the Multi-Authored Monograph “The Medical (Clinical Psychology Diagnosis: Current State and Prospects”

    Directory of Open Access Journals (Sweden)

    Vachkov I.V.

    2017-06-01

    Full Text Available The monograph presents a number of articles written by leading domestic clinical psychologists on various issues connected with psychological diagnosis. The multi-authored monograph was written for the international research-to-practice conference “The medical (clinical psychology diagnosis: tradition and prospects”. The conference took place in Moscow on November 29-30, 2016. The book consists of the following sections: "Research methodology in clinical psychology", “The development of endogenous mental pathology diagnosis current trends”, “The development of clinical psychology diagnostics current trends: age aspects”, “The main problems of clinical-psychological prevention and rehabilitation”. The materials of the monograph may be interesting and useful for scientists, psychology lecturers, students and post-graduate students, as well as for specialists working in the field of public health, education and social support for the population.

  17. NTP Monograph: Developmental Effects and Pregnancy Outcomes Associated With Cancer Chemotherapy Use During Pregnancy.

    Science.gov (United States)

    2013-05-01

    The National Toxicology Program (NTP) Office of Health Assessment and Translation (OHAT) conducted an evaluation of the developmental effects and pregnancy outcomes associated with cancer chemotherapy use during pregnancy in humans. The final NTP monograph was completed in May 2013 (available at http:// ntp.niehs.nih.gov/go/36495). The incidence of cancer during pregnancy has been reported to occur from 17 to 100 per 100,000 pregnant women. Chemotherapy is a common treatment for cancer; however, most chemotherapy agents are classified as known or suspected human teratogens. Cancer chemotherapy use during pregnancy was selected for evaluation by the NTP because of the: (1) paucity of comprehensive reviews on the pregnancy outcomes following cancer chemotherapy use during pregnancy in humans, including the integration of the developmental animal toxicology literature with the observational studies in humans, and (2) growing public interest in the developmental effects of chemotherapy on offspring exposed to cancer chemotherapy during gestation due to the expected incidence of cancer diagnosed during pregnancy as women delay pregnancy to later ages. Of the approximately 110 cancer chemotherapeutic agents currently in use, the NTP monograph includes data on 56 agents used during 1,261 pregnancies for which pregnancy outcomes were documented. Overall, the NTP evaluation found that treatment with chemotherapy for cancer appeared to be associated with: (1) a higher rate of major malformations following exposure during the first trimester compared to exposure in the second and/or third trimester; (2) an increase the rate of stillbirth following exposure in the second and/ or third trimester; abnormally low levels of amniotic fluid (primarily attributable to Trastuzumab); and (3), also data are insufficient, impaired fetal growth and myelosuppression. Treatment with chemotherapy for cancer during pregnancy did not appear to increase spontaneous preterm birth, or impair

  18. Monograph support provided by the National Library of Medicine and its regional medical libraries in the medical behavioral sciences.

    Science.gov (United States)

    Saye, J D; Griffith, B C

    1988-01-01

    The National Library of Medicine's (NLM) monographic resources in the medical behavioral sciences (MBS) were examined to assess NLM's ability to support the needs of researchers writing in this area. A sample of 239 representative monographs derived from citations in MBS-related articles published in 61 journals in 1981 were evaluated. These monographs were limited to works published between 1978 and 1981, inclusive. The subject distribution of the sample included fourteen of the twenty-one main classes in the LC classification, although BF (psychology), H (social sciences), and R (medicine) constituted 80.3% of the sample. The study revealed that NLM held 48.5% of the sample. The holdings of ten research medical libraries, including six of the seven regional medical libraries, were also evaluated in order to gauge NLM's ability to support that element of the medical library network. The holding rates of these libraries ranged widely (9.6% to 36%), although NLM was found to have far more extensive holdings overall, and when assessed against classes BF, H, and R. Overall, NLM could have supplied from 28.8% to 44.5% of the monographs not held by the medical libraries. In only a few cases were the ten medical libraries able to provide access to monographs not held by NLM. The findings of the study indicate that, regardless of NLM's indication of support to the MBS area, the holdings of more general research and academic libraries are essential to support the monograph needs of MBS researchers. PMID:3224221

  19. Analytical Study of Usage of Electronic Information Resources at Pharmacopoeial Libraries in India

    Directory of Open Access Journals (Sweden)

    Sunil Tyagi

    2014-02-01

    Full Text Available The objective of this study is to know the rate and purpose of the use of e-resource by the scientists at pharmacopoeial libraries in India. Among other things, this study examined the preferences of the scientists toward printed books and journals, electronic information resources, and pattern of using e-resources. Non-probability sampling specially accidental and purposive technique was applied in the collection of primary data through administration of user questionnaire. The sample respondents chosen for the study consists of principle scientific officer, senior scientific officer, scientific officer, and scientific assistant of different division of the laboratories, namely, research and development, pharmaceutical chemistry, pharmacovigilance, pharmacology, pharmacogonosy, and microbiology. The findings of the study reveal the personal experiences and perceptions they have had on practice and research activity using e-resource. The major findings indicate that of the total anticipated participants, 78% indicated that they perceived the ability to use computer for electronic information resources. The data analysis shows that all the scientists belonging to the pharmacopoeial libraries used electronic information resources to address issues relating to drug indexes and compendia, monographs, drugs obtained through online databases, e-journals, and the Internet sources—especially polices by regulatory agencies, contacts, drug promotional literature, and standards.

  20. Evaluation of an edge method for computed radiography and an electronic portal imaging device in radiotherapy: image quality measurements

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    Son, Soon-Yong [Asan Medical Center, Seoul (Korea, Republic of); Choe, Bo-Young [The Catholic University of Korea, Seoul (Korea, Republic of); Lee, Jeong-Woo [Konkuk University Hospital, Seoul (Korea, Republic of); Kim, Jung-Min [Korea University, Seoul (Korea, Republic of); Jeong, Hoi-Woun [The Baekseok Culture University College of Korea, Cheon-an (Korea, Republic of); Kim, Ham-Gyum; Kim, Wha-Sun [The Ansan University College of Korea, Ansan (Korea, Republic of); Lyu, Kwang-Yeul; Min, Jung-Whan [The Shingu University College of Korea, Seongnam (Korea, Republic of); Kim, Ki-Won [Samsung Medical Center, Seoul (Korea, Republic of)

    2014-12-15

    Regular quality assurance (QA) of image quality is essential for reasonable patient dose and accurate treatment. Thus, QA should be performed as a routine for correction. The purpose of this study was to evaluate the modulation transfer function (MTF), the noise power spectrum (NPS) and the detective quantum efficiency (DQE) of the computed radiography (CR) system and the digital radiography (DR) system by using the edge method in megavoltage X-ray imaging (MVI). We used an edge block, which consisting of tungsten with dimensions of 19 (thickness) x 10 (length) x 1 (width) cm{sup 3} and measured the pre-sampling MTF by using a 6-megavolt (MV) energy. Computed radiography with an image plate (CR-IP) showed the values of 0.4 mm{sup -1} and 1.19 mm{sup -1} for MTF 0.5 and 0.1. In the DR group, Elekta iViewGT showed the highest value of 0.27 mm{sup -1} for MTF 0.5, and Siemens BEAMVIEW{sup PLUS} showed the highest value of 0.98 mm{sup -1} for MTF 0.1. In CR, the NPS of CR-IP showed a favorable noise distribution. Thus, in the DR group, the NPS of Elekta iViewGT showed the highest noise distribution. CR-IP showed values at peak DQE and 1 mm{sup -1} DQE of 0.0013 and 0.00011, respectively. In the DR group, Elekta iViewGT showed the best efficiency at a peak DQE of 0.0009, and Siemens BEAMVIEW{sup PLUS} showed the best efficiency at a 1-mm{sup -1} DQE of 0.000008. The edge method produced fast assessments of the MTF and the DQE. We could validate the evaluation of the edge method by comparing of the CR system to the DR system. This study demonstrated that the edge method can be used for not only traditional QA imaging but also quantitative MTF, NPS and DQE measurements in detector development.