Sample records for FISICA QUIMICA (chemical physics)
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3

ESTUDIO DEL ESMALTE DENTAL HUMANO POR MICROSCOPIA ELECTRÓNICA Y TÉCNICAS AFINES

Reyes Gasga, José
2001-12-01

Resumen en español La estructura y composición química del esmalte dental humano aún tiene varias incógnitas al saber humano. Y la Ciencia de Materiales, en general, y la microscopía electrónica, en particular, están jugando un papel muy importante en la solución de tales incógnitas. El objetivo del presente trabajo es comentar algunas de las investigaciones realizadas en el Laboratorio de Microscopía Electrónica del Instituto de Física de la UNAM sobre la estructura, composici� (mas) �n química y propiedades eléctricas del esmalte dental con la idea de aportar algunas de las respuestas buscadas en este campo Resumen en inglés The structure and chemical composition of human tooth enamel still have so many hidden parameters for the human understanding. And Materials Science, in general, and Electron Microscopy, in particular, play a very important role in resolve sush unknown parameters. Here I going to comment on some of the studies done in the Electron microscopy Laboratory of the Institute of Physics of UNAM on human tooth enamel field to answer some of these question.

Scientific Electronic Library Online (Spanish)

4

EFECTOS DE LAS ENMIENDAS ORGÁNICAS SOBRE LAS PROPIEDADES FÍSICAS DEL SUELO CON ESPECIAL REFERENCIAS A LA ADICIÓN DE LODOS URBANOS/ Organics amendments effect in soil physics properties with special references to sewage sludge application

Cuevas B, José; Seguel S, Oscar; Ellies Sch, Achim; Dörner F, José
2006-01-01

Resumen en español Los lodos urbanos, la mayoría orgánicos, provenientes de los tratamiento de aguas servidas han aumentado en los últimos años en Chile. Esto ha generado la necesidad de su disposición final. En una primera instancia los lodos se acopian en rellenos sanitarios los cuales más tarde pueden ser utilizado como enmiendas sobre suelos agrícolas y forestales. En el presente trabajo se analiza algunos antecedentes acerca de los efectos de la aplicación de lodos sobre las pr (mas) opiedades físicas de suelos agrícolas y las necesidades de investigaciones futuras. Los lodos son aplicados en altas cantidades al suelo para obtener respuestas sobre el rendimiento de los cultivos y como enmiendas para mejorar las propiedades físicas del suelo. Sin embargo, los lodos pueden modificar estas propiedades. Varios trabajos han evaluado los parámetros físicos del suelo tales como, la densidad aparente y porosidad, demostrándose que, aunque generan respuestas positivas, estas no son estables en el tiempo y por el contrario, muchas de sus efectos son negativos. Sin embargo, las evaluaciones de los efectos negativos han sido escasamente evaluados al aplicar grandes cantidades de lodos al suelo. Pero, su uso en pequeñas cantidades puede implementado en viveros de plantas, y si se evitara el uso de materiales orgánicos en ambientes frágiles, tales como suelos delgados o muy arenosos. Otros parámetros físicos del suelo y su influencia por la aplicación de lodos, tales como la resistencia al corte, coeficiente de precompresión, prácticamente no han sido estudiados. Esto lleva a plantear nuevos trabajos en esta área junto al examen del efecto de los lodos sobre las propiedades químicas de los suelos Resumen en inglés Urban sewage sludge, most organic from water treatments have increased in the last years in Chile. This has generated the need of their final disposition. In the first instance, the sewage sludge are accumulated in a sanitary areas and later can be used as amendment on the agricultural and forestry soil. In the present work we document about the effects of sewage sludge application on physical soil properties and the need for future research. Large quantities of urban sew (mas) age sludge are added onto the soils to obtain yield response of field crops and to improve physical soil properties. However, these organic materials may modify these properties, Several works have been evaluated the soil physical parameters such as bulk density and soil porosity and demonstrated that they cause positive effects, but these are not stable for long and even, much of their effects are negatives. However, the last have been scarce evaluated when large quantities of sewage sludge are applied. But their use could be positive, when implemented for nursery plants and in fragile environmental such as shallow and sandy. Other physical parameters such as shear strength and soil precompression stress have been not studied. This leaves open for new studies in this area together with the examination of the effects of sewage sludge on soil chemical properties

Scientific Electronic Library Online (Spanish)

5

Zr-metal adhesion on graphenic nanostructures

Sánchez-Paisal, Yon ; Sánchez-Portal, Daniel ; Garmendia, N. ; Muñoz, R. ; Obieta, I. ; Arbiol, J. ; Calvo-Barrio, L.

3 pages, 3 figures.-- PACS nrs.: 68.35.Np, 61.46.Fg, 61.46.Df. | Our high resolution transmission electronic microscopy studies of multiwall carbon nanotubes show, after the growth of zirconia nanoparticles by a hydrothermal route, the presence of surface Zr, forming an atomically thin layer. Using ...

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6

Vibrational quenching of CO2(010) by collisions with O(3P) at thermal energies: A quantum-mechanical study

Lara Castells, M. Pilar de ; Hernández, Marta I. ; Delgado Barrio, Gerardo ; Villarreal, Pablo ; López-Puertas, Manuel

10 pages, 6 figures, 1 table, 1 appendix.-- PACS nrs.: 34.50.Ez; 33.20.Tp; 33.15.Mt; 31.15.Ar. | The CO2(010)–O(3P) vibrational energy transfer (VET) efficiency is a key input to aeronomical models of the energy budget of the upper atmospheres of Earth, Venus, and Mars. This work addresses the physi...

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7

Vibrational predissociation of NeBr2 (X, v = 1) using an ab initio potential energy surface

Prosmiti, Rita; Cunha, Carlos; Buchachenko, Alexei A.; Delgado Barrio, Gerardo; Villarreal, Pablo
2002-12-08

Digital.CSIC (Spain)

8

Vibrational fingerprint of the structural tuning in push-pull organic chromophores with quinoid or proaromatic spacers.

Casado, Juan; Moreno Oliva, María; Ruiz Delgado, M. Carmen; Lopez Navarrete, Juan T.; Sanchez, Luis; Matin, Nazario; Andreu, Raquel; Carrasquer, Laura; Garin, Javier; Orduna, Jesús
2007-02-15

Digital.CSIC (Spain)

10

Use of organic amendment as a strategy for saline soil remediation: Influence on the physical, chemical and biological properties of soil

Tejada, M.; García Izquierdo, Carlos; González, J. L.; Hernández Fernández Muñoz, María Teresa
2006-06-01

Digital.CSIC (Spain)

12

Two-bath model for activated surface diffusion of interacting adsorbates

Martínez Casado, R.; Sanz, Ángel S.; Rojas Lorenzo, G.; Miret-Artés, Salvador
2010-02-04

Digital.CSIC (Spain)

13

Transition state spectroscopy of the excited electronic states of Li–HF

Aguado, Alfredo ; Paniagua, Miguel ; Sanz, Cristina ; Roncero, Octavio

16 pages, 14 figures, 5 tables.-- PACS nrs.: 31.50.Df; 31.15.Ar; 33.15.Mt. | In this work the LiHF(A,B,B' Repository : View repository documents , Digital.CSIC

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14

Transition state dynamics of OHF on several electronic states: Photodetachment spectrum of OHF- and conical intersections

González-Sánchez, Lola ; Gómez Carrasco, Susana ; Aguado, Alfredo ; Paniagua, Miguel ; Hernández, M. Luz

11 pages, 12 figures, 1 table.-- PACS nrs.: 33.80.Eh; 33.70.Ca; 31.50.Df; 31.50.Bc; 31.15.Ar; 82.20.Db; 33.20.Wr; 33.15.Bh. | Wave packet simulations of the photodetachment spectrum of OHF– are performed on several electronic adiabatic states, two triplets and four singlets of neutral OHF. The trans...

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15

Time and frequency resolved dynamics of ArBr2

Cabrera, José ; Bieler, Craig R. ; McKinney, Natalie ; Veer, Wytze E. van der ; Pio, Jordan M. ; Janda, Kenneth

11 pages, 9 figures, 4 tables.-- PACS nrs.: 33.80.Gj; 33.20.Tp; 33.20.Sn. | We report the first spectroscopic observation of and vibrational predissociation dynamics for ArBr2. Measurements are reported for the linear and T-shaped isomers with time and frequency resolution near the Fourier limit of ...

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16

Theoretical understanding of the increment of upon protonation of pyridine peripheral octupolar molecules: Toward nonlinear optical sensors

Ruiz Delgado, M. Carmen; Orduna, Jesús; Moreno Oliva, María; Casado, Juan; López Navarrete, Juan T.
2007-10-01

Digital.CSIC (Spain)

17

The van der Waals potential energy surfaces and structures of He–ICl and Ne–ICl clusters

Prosmiti, Rita; Cunha, Carlos; Villarreal, Pablo; Delgado Barrio, Gerardo
2002-10-15

Digital.CSIC (Spain)

18
19

The role of exchange-correlation functionals in the potential energy surface and dynamics of N2 dissociation on W surfaces

Bocan, Gisela A. ; Díez Muiño, Ricardo ; Alducin Ochoa, Maite ; Busnengo, Heriberto Fabio ; Salin, Antoine

8 pages.-- PACS nrs.: 68.43.Mn, 82.65.+r, 82.30.Lp. | We study the dissociative adsorption of N2 on W(100) and W(110) by means of density functional theory and classical dynamics. Working with a full six-dimensional adiabatic potential energy surface (PES), we find that the theoretical results of th...

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20

The role of exchange-correlation functionals in the potential energy surface and dynamics of N2 dissociation on W surfaces

Bocan, Gisela A.; Díez Muiño, Ricardo; Alducin Ochoa, Maite; Busnengo, Heriberto Fabio; Salin, Antoine
2008-04-16

Digital.CSIC (Spain)

21

The relationship between nonexponential relaxation and molecular stiffness in aromatic model compounds

Privalko, V. P.; Ezquerra Sanz, Tiberio A.; Zolotukhin, M.; Baltá Calleja, Francisco José; Nequlqueo, G.; García, C.; Campa, J. G. de la; Abajo González, Javier de
2000-03-01

Digital.CSIC (Spain)

23

The onset of molecular condensation: hydrogen

Hernández Morilla, Juan; Fernández Sánchez, José María; Tejeda, Guzmán; Montero, Salvador
2010-08-03

Digital.CSIC (Spain)

25

The behavior of mixed-metal oxides: Physical and chemical properties of bulk Ce1–xTbxO2 and nanoparticles of Ce1–xTbxOy

Wang, Xianqin; Hanson, Jonathan C.; Liu, Gang; Rodríguez, José A.; Iglesias Juez, Ana; Fernández García, Marcos
2004-09-15

Digital.CSIC (Spain)

26

Temperature and thickness dependence at the onset of perpendicular magnetic anisotropy in FePd thin films sputtered on MgO(001)

Clavero, C.; García-Martín, José Miguel; Costa Krämer, José Luis; Armelles Reig, Gaspar; Cebollada, Alfonso; Huttel, Y.; Lukaszew, R. A.; Kellock, A. J.
2006-05-04

Digital.CSIC (Spain)

27

Symmetry assignment in the distributed Gaussian functions method to study homonuclear rotating trimers

Márquez-Mijares, Maykel ; González Lezana, Tomás ; Roncero, Octavio ; Miret-Artés, Salvador ; Delgado Barrio, Gerardo

6 pages, 4 tables.-- Printed version published Jul 30, 2008. | An approximate method based on the use of distributed Gaussian functions (DGF) to describe the interparticle distances is employed to study the rovibrational spectrum of trimers. Rotational energy levels are obtained by assuming that vib...

DRIVER (Spanish)

28

Substrate/layer interface of amorphous-carbon hard coatings

Böhme, O.; Cebollada, Alfonso; Yang, S.; Teer, D. G.; Albella Martín, José María; Román García, Elisa Leonor
2000-08-15

Digital.CSIC (Spain)

30

Study of dipolar fluid inclusions in charged random matrices

Fernaud, M. J.; Lomba, Enrique; Martín, C.; Levesque, D.; Weis, J. J.
2003-07-01

Digital.CSIC (Spain)

31

Strain effects on the surface optical transitions of GaAs

Postigo, Pablo Aitor; Armelles Reig, Gaspar; Briones Fernández-Pola, Fernando
1998-10-15

Digital.CSIC (Spain)

32

Stability of racemic and chiral steady states in open and closed chemical systems

Ribó, Josep M. ; Hochberg, David

12 pages, 1 figure, 1 table.-- Printed version published Dec 22, 2008. | The stability properties of models of spontaneous mirror symmetry breaking in chemistry are characterized algebraically. The models considered here all derive either from the Frank model or from autocatalysis with limited enant...

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35

Spatiotemporal patterns driven by autocatalytic internal reaction noise

Hochberg, David; Zorzano, María Paz; Morán, Federico
2005-05-31

Digital.CSIC (Spain)

36

Spatial and chemical interface asymmetry in Fe/MgO/Fe(001) heterostructures

Palomares, F. J.; Munuera, C.; Martínez Boubeta, C.; Cebollada, Alfonso
2005-01-14

Digital.CSIC (Spain)

37

Solid-phase synthesis of graphitic carbon nanostructures from iron and cobalt gluconates and their utilization as electrocatalyst supports

Sevilla Solís, Marta; Salinas Martínez de Lecea, Concepción; Valdés-Solís Iglesias, Teresa; Morallón Núñez, Emilia

We present a novel and facile synthesis methodology for obtaining graphitic carbon structures from Fe(II) and Co(II) gluconates. The formation of graphitic carbon can be carried out in only one step by means of heat treatment of these organic salts at a temperature of 900 °C or 1000 °C under inert a...

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38

Soil enzyme activities suggest advantages of conservation tillage practices in sorghum cultivation under subtropical conditions

Roldán Garrigos, Antonio; Salinas-García, J. R.; Alguacil García, María del Mar; Díaz, E.; Caravaca Ballester, María Fuensanta
2005-12-01

Digital.CSIC (Spain)

42

Roughening kinetics of chemical vapor deposited copper films on Si(100)

Vázquez, Luis; Albella Martín, José María; Salvarezza, R. C.; Arvia, A. J.; Levy, R. A.; Perese, D.
1996-02-26

Digital.CSIC (Spain)

43

Room-temperature ferromagneticlike behavior in Mn-implanted and postannealed InAs layers deposited by molecular beam epitaxy

González-Arrabal, R. ; González, Yolanda ; González, Luisa ; García-Hernández, M. ; Munnik, F. ; Martín-González, M. S.

We report on the magnetic and structural properties of Ar- and Mn-implanted InAs epitaxial films grown on GaAs (100) by molecular beam epitaxy and the effect of rapid thermal annealing (RTA) for 30 s at 750 °C. Channeling particle induced x-ray emission (PIXE) experiments reveal that after Mn implan...

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44

Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes

Torrent-Sucarrat, Miquel; Anglada Rull, Josep; Luis, J. M.
2009-08-14

Digital.CSIC (Spain)

45

Role of the gold film nanostructure on the nanomechanical response of microcantilever sensors

Mertens, J. ; Calleja, M. ; Ramos, D. ; Tarýn, A. ; Tamayo, Javier

In this study, we have determined the relationship between the nanostructure of the gold film deposited on microcantilevers and the sensitivity and reproducibility of their static response to molecular adsorption. In order to tune the properties of the gold film, gold was deposited at different rate...

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46

Response to "comment on electronic structure of C60 on Au(887) [J. Chem. Phys. 127, 067101 (2007)]"

Schiller, Frederik ; Ruiz-Osés, Miguel ; Ortega Conejero, J. Enrique ; Segovia, P. ; Martínez-Blanco, J.

PMID: 18205525 [PubMed].-- Original paper: "Electronic structure of C60 on Au(887)" published on 13/10/2006 in J. Chem. Phys. 125, 144719 (2006), available at: http://dx.doi.org/10.1063/1.2354082. | Schiessling and Brühwiler question the validity of the results by Schiller et al. and suggested that ...

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47

Response to "comment on electronic structure of C60 on Au(887) [J. Chem. Phys. 127, 067101 (2007)]"

Schiller, Frederik; Ruiz-Osés, Miguel; Ortega Conejero, J. Enrique; Segovia, P.; Martínez-Blanco, J.; Boyle, B. P.; Pérez-Dieste, V.; Lobo, J.; Néel, N.; Berndt, R.; Kröger, J.
2008-01-15

Digital.CSIC (Spain)

49

Real time structural modification of epitaxial FePt thin films under x-ray rapid thermal annealing using undulator radiation

Skuza, J.R. ; Lukaszew, R.A. ; Dufresne, E.M. ; Walko, D. ; Clavero, C. ; Cebollada, Alfonso ; Cionca, C.

Modification of chemical order in epitaxial FePt binary alloy thin films deposited on MgO (100) substrates was induced and investigated in real time using x-ray rapid thermal annealing (XRTA). This is possible because synchrotron undulator radiation has sufficient power density to induce significant...

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50

Real time structural modification of epitaxial FePt thin films under x-ray rapid thermal annealing using undulator radiation

Skuza, J. R.; Lukaszew, R. A.; Dufresne, E. M.; Walko, D. A.; Clavero, C.; Cebollada, Alfonso; Cionca, C.
2007-06-18

Digital.CSIC (Spain)

51

Reaction-Diffusion systems: front propagation and spatial structures

Cencini, Massimo; López, Cristóbal; Vergni, Davide
2003-10-31

Digital.CSIC (Spain)

53

Quantum trajectories in atom–surface scattering with single adsorbates: The role of quantum vortices

Sanz, Ángel S. ; Borondo, Florentino ; Miret-Artés, Salvador

13 pages, 15 figures | In this work, a full quantum study of the scattering of He atoms off single CO molecules, adsorbed onto the Pt(111) surface, is presented within the formalism of quantum trajectories provided by Bohmian mechanics. By means of this theory, it is shown that the underlying dynami...

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55

Quantum approaches for the insertion dynamics of the H(+) + D2 and D(+) + H2 reactive collisions

González Lezana, Tomás ; Aguado, Alfredo ; Paniagua, Miguel ; Roncero, Octavio

13 pages, 10 figures.-- PACS nrs.: 82.30.Fi; 82.30.Nr; 82.20.Pm; 82.20.Kh. | The H(+) + D2 and D(+) + H2 reactive collisions are studied using a recently proposed adiabatic potential energy surface of spectroscopic accuracy. The dynamics is studied using an exact wave packet method on the adiabatic ...

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56

Quantum approaches for the insertion dynamics of the H(+) + D2 and D(+) + H2 reactive collisions

González Lezana, Tomás; Aguado, Alfredo; Paniagua, Miguel; Roncero, Octavio
2005-11-16

Digital.CSIC (Spain)

57

Quantitative study of piping processes in badland areas of the Ebro Basin, NE Spain

Gutiérrez, M.; Sancho, C.; Benito, Gerardo; Sirvent, J.; Desir, G.
1995-09-19

Digital.CSIC (Spain)

59

Photodetachment spectrum of OHF-: Three-dimensional study of the heavy–light–heavy resonances

González-Sánchez, Lola ; Gómez Carrasco, Susana ; Aguado, Alfredo ; Paniagua, Miguel ; Hernández, M. Luz

12 pages, 14 figures, 1 table.-- PACS nrs.: 82.30.Cf; 82.20.Kh; 31.15.Ar; 33.15.Mt; 33.80.Gj; 31.25.Eb; 31.50.Bc. | In this work a simulation of the OHF- photodetachment spectrum is performed in a three-dimensional potential energy surface recently developed for OHF(3A''). The ground 2A' state poten...

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60

Photodetachment spectrum of OHF-: Three-dimensional study of the heavy–light–heavy resonances

González-Sánchez, Lola; Gómez Carrasco, Susana; Aguado, Alfredo; Paniagua, Miguel; Hernández, M. Luz; Alvariño, José M.; Roncero, Octavio
2004-07-01

Digital.CSIC (Spain)

61

Phase diagram of a two-dimensional lattice gas model of a ramp system

Almarza, Noé G.; Capitán, J. A.; Cuesta, J. A.; Lomba, Enrique
2009-09-24

Digital.CSIC (Spain)

62

Perpendicular magnetic anisotropy in chemically disordered FePd–FeV(100) alloy thin films

Clavero, C.; García-Martín, José Miguel; Armelles Reig, Gaspar; Cebollada, Alfonso; Huttel, Y.; Stradé, S.; Arbiol, J.
2006-04-10

Digital.CSIC (Spain)

63

Organic Amendment Based on Fresh and Composted Beet Vinasse: Influence on Soil Properties and Wheat Yield

Tejada, M.; García Izquierdo, Carlos; González, J. L.; Hernández Fernández Muñoz, María Teresa
2006-04-19

Digital.CSIC (Spain)

64

On the nature of the unusually long OO bond in HO3 and HO4 radicals

Mansergas, Alex ; Anglada Rull, Josep M ; Olivella, Santiago ; Ruiz-López, Manuel F ; Martins-Costa, Marilia

9 pages, 3 figures, 6 tables.-- PMID: 17989793 [PubMed].-- Supplementary information (Suppl. tables S1-S2, 3 pages) available at: http://www.rsc.org/suppdata/CP/b7/b711464h/b711464h.pdf | The HO3 and HO4 polyoxide radicals have attracted some attention due to their potential role in ozone chemistry....

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65

On the dynamics of the H(+) + D2(v=0, j=0) --> HD + D(+) reaction: A comparison between theory and experiment

Carmona-Novillo, Estela ; González Lezana, Tomás ; Roncero, Octavio ; Honvault, Pascal ; Launay, Jean-Michel

15 pages, 12 figures, 2 tables.-- PACS nr.: 82.30.Fi. | The H(+) + D2(v=0,j=0) --> HD + D(+) reaction has been theoretically investigated by means of a time independent exact quantum mechanical approach, a quantum wave packet calculation within an adiabatic centrifugal sudden approximation, a statis...

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66

On the applicability of local softness and hardness

Torrent-Sucarrat, M.; De Porft, F.; Ayers, P. W.; Geerlings, P.
2009-12-03

Digital.CSIC (Spain)

67

New process for high optical quality InAs quantum dots grown on patterned GaAs(001) substrates

Alonso-González, Pablo ; González, Luisa ; González, Yolanda ; Fuster, David ; Fernández-Martínez, Ivan

This work presents a selective ultraviolet (UV)-ozone oxidation-chemical etching process that has been used, in combination with laser interference lithography (LIL), for the preparation of GaAs patterned substrates. Further molecular beam epitaxy (MBE) growth of InAs results in ordered InAs/GaAs qu...

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68

Neutron scattering investigation of a diluted blend of poly(ethylene oxide) in polyethersulfone

Genix, A. C. ; Arbe, Arantxa ; Arrese-Igor, Silvia ; Colmenero de León, Juan ; Richter, Dieter ; Frick, Bernhard

11 pages.-- PACS nrs.: 61.41.+e, 64.70.P-.-- PMID: 18532842 [PubMed]. | By using quasielastic neutron scattering (QENS) with isotopic labeling we have investigated the component dynamics in a miscible blend of polyethersulfone (PES) and poly(ethylene oxide) (PEO) with 75% content in weight of PES. D...

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69

Neutron scattering investigation of a diluted blend of poly(ethylene oxide) in polyethersulfone

Genix, A. C.; Arbe, Arantxa; Arrese-Igor, Silvia; Colmenero de León, Juan; Richter, Dieter; Frick, Bernhard; Deen, P. P.
2008-05-08

Digital.CSIC (Spain)

70

Molecular dynamics and microstructure development during cold crystallization in poly(ether-ether-ketone) as revealed by real time dielectric and x-ray methods

Nogales Ruiz, Aurora; Ezquerra Sanz, Tiberio A.; Denchev, Zlatan; Sics, Igors; Baltá Calleja, Francisco José; Hsiao, Benjamin S.
2001-08-22

Digital.CSIC (Spain)

71

Microstructural and chemical characterisation techniques for nanostructured and amorphous coatings

Godinho, V. ; Fernández-Ramos, C. ; Martínez-Martínez, D. ; García-López, J. ; Sánchez López, Juan Carlos

9 pp. Published in The European Physical Journal - Applied Physics Copyright © EDP Sciences 2008 | A full characterization of amorphous or nanostructured coatings at the microstructural level has some intrinsic difficulties associated with the lack of long range order and reference compounds, which ...

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72

Microstructural and chemical characterisation techniques for nanostructured and amorphous coatings

Godinho, V.; Fernández-Ramos, C.; Martínez-Martínez, D.; García-López, F. J.; Sánchez López, Juan Carlos; Fernández Camacho, Asunción
2008-06-19

Digital.CSIC (Spain)

73

Mechanism of molecular hydrogen dissociation on gold chains and clusters as model prototypes of nanostructures

Zanchet, Alexander; Dorta-Urra, A.; Roncero, Octavio; Flores, F.; Tablero, C.; Paniagua, Miguel; Aguado, Alfredo
2009-01-01

Digital.CSIC (Spain)

74

Magneto-optical spectra of long range chemically ordered FePd(001) alloy films

Armelles Reig, Gaspar; Weller, D.; Rellinghaus, B.; Caro, P.; Cebollada, Alfonso; Briones Fernández-Pola, Fernando
1997-01-01

Digital.CSIC (Spain)

75
77

Influence of the linker type on the Au–S binding properties of thiol and disulfide-modified DNA self-assembly on polycrystalline gold

Martinez, Lidia; Carrascosa, Laura G.; Huttel, Yves; Lechuga, Laura M.; Román García, Elisa Leonor
2010-04-07

Digital.CSIC (Spain)

78

Influence of cross-linking on the segmental dynamics in model polymer networks

Yu Kramarenko, V.; Ezquerra Sanz, Tiberio A.; Sics, Igors; Baltá Calleja, Francisco José; Privalko, V. P.
2000-07-01

Digital.CSIC (Spain)

80

Inelastic collisions in molecular nitrogen at low temperature (2

Fonfría, José Pablo ; Ramos, Ángel ; Thibault, Franck ; Tejeda, Guzmán ; Fernández Sánchez, José María ; Montero, Salvador

Theory and experiment are combined in a novel approach aimed at establishing a set of two-body state-to-state rates for elementary processes ij->lm in low temperature N2:N2 collisions involving the rotational states i, j, l, m. First, a set of 148 collision cross sections is calculated as a function...

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81

In situ optical spectroscopy of Ga dimers on GaP, GaAs and GaSb by surface chemical modulation

Postigo, Pablo Aitor; Armelles Reig, Gaspar; Utzmeier, T.; Briones Fernández-Pola, Fernando
1998-01-01

Digital.CSIC (Spain)

82

Imaging transient species in the femtosecond A-band photodissociation of CH3I

Durá, J.; Nalda, R. de; Amaral, G. A.; Bañares, Luis
2009-10-07

Digital.CSIC (Spain)

83

Ideal gas matching for thermal Galilean holography

Barbon, Jose L. F.; Fuertes, Carlos A
2009-07-29

Digital.CSIC (Spain)

84

ISAAC NEWTON Y EL PROBLEMA DE LA ACCIÓN A DISTANCIA/ Isaac Newton and the Problem of Action at Distance

Henry, John
2007-02-01

Resumen en español La acción a distancia se ha considerado muy a menudo como un medio de explicación inaceptable en la física. Debido a que daba la impresión de resistirse a los intentos de asignarle causas propias a los efectos, la acción a distancia se ha proscrito como sinsentido ocultista. El rechazo de la acción a distancia fue el principal precepto del aristotelismo que fue tan dominante en la filosofía natural europea, y hasta hoy permanece como un prejuicio principal de la f� (mas) �sica moderna. No obstante, hubo un período de interregno; un período durante el cual las acciones a distancia eran fácilmente aceptadas por un número significativo de filósofos naturales. La principal influencia sobre este nuevo enfoque radical hacia la naturaleza de la causalidad física fue, por supuesto, Isaac Newton. El principio de gravitación universal de Newton a muchos les pareció dar no sólo un ejemplo innegable de una fuerza cuya naturaleza no se podía producir por ningún tipo de contacto mecánico entre los cuerpos, sino también un modelo para otras supuestas fuerzas que podían suponerse que dan cuenta de los fenómenos químicos, biológicos y otros fenómenos físicos. Por tanto, durante el siglo XVIII, como lo han demostrado un gran número de importantes estudios históricos, los filósofos naturales buscaron hacer fructífero el deseo de Newton, expresado en el Prefacio a los Principia, de que todos los fenómenos de la naturaleza fueran explicados en términos de fuerzas atractivas y repulsivas que operan a distancia entre las partículas diminutas de los cuerpos. Sin embargo, en la actualidad el rechazo a la legitimidad de las acciones a distancia es tan grande que una serie de notables especialistas de Newton han insistido en que Newton nunca creyó en la actio in distans y que fue completamente malentendido por la generación que le sucedió. Este artículo reitera que Newton sí creía en la acción a distancia y refuta los argumentos de especialistas recientes que sostienen lo contrario. Resumen en inglés Action at a distance has more often than not been regarded as an unacceptable means of explanation in physics. Seeming to defy all attempts to assign proper causes to effects, action at a distance has generally been eschewed as occultist nonsense. The rejection of action at a distance was a major precept of the Aristotelianism which was so long dominant in European natural philosophy, and, it remains to this day a major assumption of our modern physics. There was, however (mas) , a period of interregnum; a period when actions at a distance were readily accepted by the majority of natural philosophers. The major influence on this radical new approach to the nature of physical causation was, of course, Isaac Newton. Newton’s universal principle of gravitation seemed to many to provide not only an undeniable example of a force of nature which could not be reduced to any kind of mechanical contact action between bodies, but also a model for other putative forces which might be supposed to account for chemical, biological and other physical phenomena. Throughout the eighteenth century, therefore, as a number of important historical studies have shown, natural philosophers sought to bring to fruition Newton’s wish, expressed in the Preface to the Principia, that all the phenomena of nature be explained in terms of attractive and repulsive forces operating at a distance between the minutest particles of bodies. So great is the modern prejudice against the legitimacy of actions at a distance, however, that a number of leading Newtonian scholars have insisted that Newton never really believed in actio in distans and was completely misunderstood by the succeeding generation. This paper reasserts that Newton did believe in action at a distance and refutes the arguments of recent Newtonian scholars that he did not.

Scientific Electronic Library Online (Spanish)

85

Highly excited vibrational states of HCN around 30 000 cm−1

Martínez, R. Z.; Lehmann, Kevin K.; Carter, Stuart
2006-11-06

Digital.CSIC (Spain)

86

Heat capacity of water: A signature of nuclear quantum effects

Vega, Carlos; Conde, Maria M.; McBride, Carl; Abascal, Jose Luis F.; Noya, Eva G.; Ramírez, Rafael; Sesé, Luis M.
2010-01-22

Digital.CSIC (Spain)

87

Geopolymer technology: the current state of the art

Duxson, P.; Fernández-Jiménez, Ana; Provis, J.L.; Lukey, G.C.; Palomo Sánchez, Ángel; Van Deventer, J.S.J.
2007-01-01

Digital.CSIC (Spain)

88

Generalized Chudley-Elliott vibration-jump model in activated atom surface diffusion

Martínez Casado, R.; Vega, J. L.; Sanz, Ángel S.; Miret-Artés, Salvador
2007-05-01

Digital.CSIC (Spain)

89

First-principles calculation of the effect of stress on the chemical activity of graphene

Andrés Rodríguez, Pedro Luis de ; Verges, Jose A.

Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects sigma and pi bonds and the resulting change in the chemical activity. Stress affects more strongly pi bonds that can become chemically active and bind to adsorbed species more strongly. Upon stretch, single C...

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92

F+OH reactive collisions on new excited 3A'' and 3A' potential-energy surfaces

Gómez Carrasco, Susana ; Roncero, Octavio ; González-Sánchez, Lola ; Hernández, M. Luz ; Alvariño, José M.

13 pages, 10 figures, 5 tables.-- PACS nrs.: 82.30.Cf; 82.20.Kh; 82.20.Db; 82.20.Pm. | Global three-dimensional adiabatic potential-energy surfaces for the excited 2(3)A'' and 1(3)A' triplet states of OHF are obtained to study the F(2P)+OH(2Π)O(3P)+HF(1Σ+) reaction. Highly accurate ab initio calcula...

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93

F+OH reactive collisions on new excited 3A'' and 3A' potential-energy surfaces

Gómez Carrasco, Susana; Roncero, Octavio; González-Sánchez, Lola; Hernández, M. Luz; Alvariño, José M.; Paniagua, Miguel; Aguado, Alfredo
2005-09-22

Digital.CSIC (Spain)

95

Experimental excitation cross sections by electron impact of np'[1/2]0 (n=3,4,5) levels of Ne

Shaw, M. ; García Borge, María José ; Campos, J.

3 pages, 2 figures, 2 tables.-- PACS nr.: 34.80.Dp. | Cross sections have been measured for excitation of np'[1/2]0 (n = 3,4,5) levels of Ne I by electron impact. The electron energy ranged from the threshold to 400 eV. For the aforesaid levels the experimental cross sections are 202, 43, and 20 (x ...

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97
98

Exact, Born–Oppenheimer, and quantum-chemistry-like calculations in helium clusters doped with light molecules: The He2N2(X) system

Roncero, Octavio ; Lara Castells, M. Pilar de ; Delgado Barrio, Gerardo ; Villarreal, Pablo ; Stoecklin, T.

9 pages, 2 figures, 4 tables.-- PACS nrs.: 34.20.-b; 31.50.-x; 31.15.A-; 33.15.Mt; 33.20.Vq; 36.40.-c. | Helium clusters doped with diatomic molecules, He(N)–BC, have been recently studied by means of a quantum-chemistry-like approach. The model treats He atoms as “electrons” and dopants as “nuclei”...

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99

Evidence of Physical and Chemical Nonequilibrium in Lead and Cadmium Transport and Sorption in Acid Soils

Garrido, Fernando; Serrano, S.; Campbell, C. G.; Barrios, Laura; García González, María Teresa
2008-01-01

Digital.CSIC (Spain)

100

Enhancement of the magnetic anisotropy of Co clusters by Au capping.

Luis, F.; Bartolomé, Juan; Bartolomé, Fernando; Martínez, M. J.; García, L. M.; Petroff, F.; Deranlot, C.; Wilhelm, F.; Rogalev, A.
2006-04-26

Digital.CSIC (Spain)

101

Energetics of formation of TiGa3As4 and TiGa3P4 intermediate band materials

Palacios Clemente, Pablo; Wahnón Benarroch, Perla; Pizzinato, Sara; Conesa, José C.
2006-01-05

Digital.CSIC (Spain)

102

Effect of the adsorbate stiffness on the resonance response of microcantilever sensors

Tamayo, Javier; Ramos Vega, Daniel; Mertens, Johann; Calleja, Montserrat
2006-12-01

Digital.CSIC (Spain)

104

ESTUDIO COMPARATIVO DE CARACTERÍSTICAS FÍSICOQUÍMICAS DE CEREALES KELLOGG'S/ COMPARATIVE STUDY OF CHEMISTRY AND PHYSICS CHARACTERISTICS OF KELLOGG'S CEREALS

Prieto M, Judith; Méndez M, María A; Román G, Alma D; Prieto G, Francisco
2005-04-01

Resumen en español Se realizó un estudio comparativo de las características físicoquímicas de tres variedades de cereales Kellogg's para desayuno, hojuelas de arroz (Special K), hojuelas de maíz (Zucaritas) y hojuelas de trigo (All Brand), y se compararon con las especificaciones dadas por el fabricante. Se constató que existen pequeñas diferencias que pueden ser debidas al tiempo transcurrido desde su elaboración. Se estudió por técnicas de difracción de rayos Lasser la distribu (mas) ción y tamaños de las partículas en suspención de estos cereales, correspondientes a los gránulos de almidón y partículas de grasas, denotándose una diferencia entre las variedades. Esto puede resultar efectivo para estudios posteriores por técnicas de análisis térmico, que permitan predecir de forma rápida y dinámica, tiempos de vida de estos productos y fechas de caducidad Resumen en inglés A comparative study of physic and chemical characteristics of three varieties of Kellogg's cereals for breakfast, of rice (Special K), maize (Zucaritas) and wheat (All Brand) was made, and compared with the specifications given by the manufacturer. It was stated that small differences exist that can be due to the time passed from their elaboration. It was possible to be studied by techniques of diffraction Lasser ray the distribution and sizes of particles in suspension o (mas) f these cereals, corresponding to grains of starch and fat particles, denoting itself a difference between the varieties. These, can be effective for later studies by techniques of thermal analysis, that allow to predict of fast and dynamic form, times of life of these products and dates of lapsing

Scientific Electronic Library Online (Spanish)

106

Direct versus resonances mediated F+OH collisions on a new 3A'' potential energy surface

Gómez Carrasco, Susana ; González-Sánchez, Lola ; Aguado, Alfredo ; Roncero, Octavio ; Alvariño, José M.

14 pages, 13 figures, 4 tables.-- PACS nrs.: 82.30.Cf; 82.20.Kh; 31.15.Ar; 82.20.Fd; 33.80.Eh; 31.50.Df. | A theoretical study of the F(2P) + OH(2Π)HF(1Σ+) + O(3P) reactive collisions is carried out on a new global potential energy surface (PES) of the ground 3A'' adiabatic electronic state. The ab ...

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107

Direct versus resonances mediated F+OH collisions on a new 3A'' potential energy surface

Gómez Carrasco, Susana; González-Sánchez, Lola; Aguado, Alfredo; Roncero, Octavio; Alvariño, José M.; Hernández, M. Luz; Paniagua, Miguel
2004-09-08

Digital.CSIC (Spain)

108

Dihydrogen bond cooperativity in (HCCBeH)n clusters

Alkorta, Ibon; Elguero, José; Solimannejad, Mohammad
2008-08-14

Digital.CSIC (Spain)

109

Dielectric properties of Pb0.5Ca0.5TiO3 thin films

Mendiola, J.; Jiménez, R.; Ramos, P.; Alemany, C.; Bretos, I.; Calzada Coco, María Lourdes
2005-07-01

Digital.CSIC (Spain)

110

Critically evaluated thermochemical properties of polycyclic aromatic hydrocarbons

Roux Arrieta, María Victoria; Temprado, Manuel; Chickos, James S.; Nagano, Yatsuhisa
2008-10-23

Digital.CSIC (Spain)

111

Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-

Gómez Carrasco, Susana ; Aguado, Alfredo ; Paniagua, Miguel ; Roncero, Octavio

16 pages, 14 figures, 1 table.-- PACS nrs.: 82.20.Kh; 82.30.Cf; 33.80.Eh; 82.20.Db; 82.20.Hf. | An energy-based method is proposed for the diabatization of the OH(2Π)+F(2P) --> O(3P)+HF(1Σ+) reaction. It is demonstrated that the diabatic representation obtained is regularized, i.e., the residual der...

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113

Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments

Gómez Carrasco, Susana ; Roncero, Octavio

14 pages, 13 figures, 2 tables, 1 appendix.-- PACS nrs.: 82.30.Cf; 82.20.Rp. | A procedure for the transformation from reactant to product Jacobi coordinates is proposed, which is designed for the extraction of state-to-state reaction probabilities using a time-dependent method in a body-fixed frame...

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115

Controlling the N - and S -representability of the second-order reduced density matrix: The doublet-state case

Alcoba, Diego Ricardo ; Valdemoro, Carmela ; Tel, Luis María ; Pérez-Romero, Encarnación

12 pages, 6 figures, 3 tables.-- PACS nrs.: 31.10.+z; 31.15.vj; 31.15.xh. | A purification procedure that simultaneously corrects the N- and S-representability main defects of a second-order reduced density matrix (2RDM), second-order hole reduced density matrix (2HRDM), and second-order G matrix is...

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116

Concepts and schemes for the re-engineering of physical protein modules: generating nanodevices via targeted replacements with constrained amino acids

Alemán, Carlos; Zanuy, David; Jiménez, Ana I.; Cativiela, Carlos; Haspel, Nurit; Zheng, Jie; Casanovas, Jordi; Wolfson, Haim; Nussinov, Ruth
2006-02-22

Digital.CSIC (Spain)

118

Compositional mapping of semiconductor structures by friction force microscopy

Tamayo, Javier; González, Luisa; González, Yolanda; García García, Ricardo
1996-04-15

Digital.CSIC (Spain)

119

Competition between adiabatic and nonadiabatic fragmentation pathways in the unimolecular decay of the ArI2(B) van der Waals complex

Roncero, Octavio ; Buchachenko, Alexei A. ; Lepetit, Bruno

12 pages, 6 figures, 3 tables, 1 appendix.-- PACS nrs.: 34.50.Ez; 33.80.Gj; 33.70.Ca; 33.15.Mt; 31.15.Md; 33.20.Tp. | The competition between vibrational and electronic predissociations of the ArI2(B) van der Waals complex has been studied using several dynamical computational methods: exact quantum...

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120

Comparative configurational study for He, Ne, and Ar trimers

González Lezana, Tomás; Rubayo-Soneira, Jesús; Miret-Artés, Salvador
1999-05-08

Digital.CSIC (Spain)

122

Collisional and photoinitiated reaction dynamics in the ground electronic state of Ca–HCl

Sanz, Cristina ; Avoird, Ad van der ; Roncero, Octavio

11 pages, 14 figures, 1 table.-- PACS nrs.: 82.30.Cf; 82.50.-m; 82.20.Kh; 82.30.Fi; 82.20.Rp; 82.20.Fd; 33.20.Ea; 33.15.Ry; 33.15.Dj; 82.30.Hk. | Ca+HCl(ν,j) reactive collisions were studied for different rovibrational states of the HCl reactant using wave-packet calculations in reactant Jacobi coor...

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124

Chiral Symmetry Breaking during Crystallization: An Advection-Mediated Nonlinear Autocatalytic Process

Cartwright, Julyan H. E. ; García-Ruiz, Juan Manuel ; Piro, Oreste ; Sainz-Díaz, C. Ignacio ; Tuval, Idan

4 pages, 3 images.-- PACS nrs.: 81.10.Aj, 47.52.+j, 47.55.Kf, 68.70.+w. | When a chiral chemical compound crystallizes from solution or from its melt, stirring often results in the formation of crystals of just one of the two possible enantiomers, while without fluid advection, both enantiomers are ...

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127

CCSD(T) study of the far-infrared spectrum of ethyl methyl ether

Senent Díez, María Luisa; Ruiz, R.; Villa, M.; Domínguez Gómez, R.
2009-02-09

Digital.CSIC (Spain)

128

Broadband dielectric investigation on poly(vinyl pyrrolidone) and its water mixtures

Cerveny, Silvina ; Alegría Loinaz, Ángel ; Colmenero de León, Juan

7 pages.-- PACS nr.: 61.25.he. | Broadband dielectric spectroscopy and differential scanning calorimetry measurements have been performed to study the molecular dynamics poly (vinyl pyrrolidone) and its water solutions in a wide range of concentrations (0 wt % Repository : View repository documents , Digital.CSIC

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129

Broadband dielectric investigation on poly(vinyl pyrrolidone) and its water mixtures

Cerveny, Silvina; Alegría Loinaz, Ángel; Colmenero de León, Juan
2008-01-23

Digital.CSIC (Spain)

130

Atomic motions in the ab-merging region of 1,4-polybutadiene: A molecular dynamics simulation study

Narros, Arturo ; Arbe, Arantxa ; Álvarez González, Fernando ; Colmenero de León, Juan ; Richter, Dieter

17 pp.-- PACS nrs.: 36.20.Ey, 36.20.Hb, 31.15.xv. | We present fully atomistic molecular dynamics simulations on 1,4-polybutadiene in a wide temperature range from 200 to 280 K, i.e., in the region where the α- and β-relaxations merge and above. A big computational effort has been performed —espec...

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131

Anomalous x-ray diffraction studies of Sr2+ hydration in aqueous solution

Ramos, S.; Neilson, G. W.; Barnes, A. C.; Capitán, M. J.
2003-03-22

Digital.CSIC (Spain)

132

An inversion technique for the calculation of embedding potentials

Roncero, Octavio ; Lara Castells, M. Pilar de ; Villarreal, Pablo ; Flores, F. ; Ortega, J. ; Paniagua, Miguel

12 pages, 9 figures.-- PACS nrs.: 31.15.eg; 33.15.Bh; 31.15.xr; 31.15.vn; 31.50.Df; 34.20.Cf. | A new embedding method to include local correlation in large systems is proposed. In this method the density of the whole system, calculated via density functional theory approaches, is partitioned in two...

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134

An alternative phase-space distribution to sample initial conditions for classical dynamics simulations

García Vela, Alberto

9 pages, 4 figures.-- Printed version published Dec 15, 2002. | A new quantum-type phase-space distribution is proposed in order to sample initial conditions for classical trajectory simulations. The phase-space distribution is obtained as the modulus of a quantum phase-space state of the system, de...

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135

Activation of carbon nanofibres for hydrogen storage

Blackman, James M.; Patrick, John W.; Arenillas de la Puente, Ana; Shi, Wei; Snape, Colin E.
2006-01-09

Digital.CSIC (Spain)

136

Accurate ab initio intermolecular potential energy surface for the quintet state of the O2(3Σ(-)(g))-O2((3)Σ(-)(g)) dimer

Bartolomei, Massimiliano ; Carmona-Novillo, Estela ; Hernández, Marta I. ; Campos-Martínez, José ; Hernández-Lamoneda, Ramón

10 pages, 5 figures, 3 tables.-- PACS nrs.: 31.15.bw; 34.20.Gj; 33.15.Bh; 33.20.Tp; 31.50.-x; 31.15.A-. | A new potential energy surface (PES) for the quintet state of rigid O2(3Σ(-)(g))+O2((3)Σ(-)(g)) has been obtained using restricted coupled-cluster theory with singles, doubles, and perturbative ...

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137

Ab initio vibrational predissociation dynamics of He-I2(B) complex

Valdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo ; Lemoine, Didier ; Lepetit, Bruno

7 pages, 5 figures, 5 tables.-- PACS nrs.: 31.15.Ar; 31.15.Dv; 33.80.Gj; 33.20.Tp; 33.70.Ca. | Three-dimensional quantum mechanical calculations on the vibrational predissociation dynamics of HeI2 B state complex are performed using a potential energy surface accurately fitted to unrestricted open-s...

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138

Ab initio potential-energy surface for the reaction Ca+HCl --> CaCl+H

Verbockhaven, Gilles ; Sanz, Cristina ; Groenenboom, Gerrit C. ; Roncero, Octavio ; Avoird, Ad van der

12 pages, 9 figures, 7 tables.-- PACS nrs.: 31.15.Ar; 82.20.Kh; 33.15.Bh; 34.20.Gj; 31.15.Dv; 33.20.Ea; 33.20.Vq. | The potential-energy surface of the ground electronic state of CaHCl has been obtained from 6400 ab initio points calculated at the multireference configuration-interaction level and r...

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139

Ab initio potential energy surface and spectrum of the B(3Π) state of the HeI2 complex

Valdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo ; Werner, Hans-Joachim

9 pages, 6 figures, 4 tables.-- PACS nrs.: 31.15.Ar; 31.50.-x; 33.50.Dq; 33.15.Bh; 31.15.Dv; 33.70.Jg. | The three-dimensional interaction potential for I2(B 3Π0(u)+)+He is computed using accurate ab initio methods and a large basis set. Scalar relativistic effects are accounted for by large-core re...

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140

Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation

Palummo, Maurizia; Hogan, Conor; Sottile, Francesco; Bagalá, Paolo; Rubio Secades, Ángel
2009-08-24

Digital.CSIC (Spain)

141

Ab initio characterization of C5

Massó, Helena; Veryazov, V.; Malmqvist, P. A.; Roos, B. O.; Senent Díez, María Luisa
2007-10-01

Digital.CSIC (Spain)

142

A theoretical study of He2ICl van der Waals cluster

Valdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo

10 pages, 7 figures, 4 tables.-- PACS nrs.: 31.15.Dv; 33.15.Bh; 31.15.Ar; 33.15.Mt. | The structure, energetics, and dynamics of He2ICl complex in its ground state are studied by means of ab initio electronic structure and quantum-mechanical calculations. Interaction energies for selected He2ICl con...

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143

A theoretical investigation on the spectrum of the Ar trimer for high rotational excitations

Márquez-Mijares, Maykel ; Pérez de Tudela, Ricardo ; González Lezana, Tomás ; Roncero, Octavio ; Miret-Artés, Salvador

11 pages, 2 figures, 4 tables.-- PACS nrs.: 33.20.Vq; 33.20.Sn; 33.15.Mt; 33.20.Tp; 31.15.xt. | A detailed study of the rovibrational spectrum of the Ar trimer is performed by means of an exact hyperspherical coordinate (HC) method and a variational approach based on distributed Gaussian functions (...

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144

A theoretical investigation on the spectrum of the Ar trimer for high rotational excitations

Márquez-Mijares, Maykel; Pérez de Tudela, Ricardo; González Lezana, Tomás; Roncero, Octavio; Miret-Artés, Salvador; Delgado Barrio, Gerardo; Villarreal, Pablo; Baccarelli, Isabella; Gianturco, Franco Antonio; Rubayo-Soneira, Jesús
2009-04-15

Digital.CSIC (Spain)

146

A full-configuration interaction "nuclear orbital'' method to study doped 3He(N) clusters (N<=4)

Lara Castells, M. Pilar de; Delgado Barrio, Gerardo; Villarreal, Pablo; Mitrushchenkov, A. O.
2006-12-08

Digital.CSIC (Spain)

147

A full-configuration interaction "nuclear orbital'' method to study doped 3He(N) clusters (N

Lara Castells, M. Pilar de ; Delgado Barrio, Gerardo ; Villarreal, Pablo ; Mitrushchenkov, A. O.

4 pages, 1 figure, 2 tables.-- PACS nrs.: 36.40.Cg; 31.25.-v; 33.15.Ry. | An efficient full configuration interaction (FCI) treatment, based on the Jacobi-Davidson algorithm, is developed in order to study small doped 3He(N) clusters. The state of each He atom in a given cluster is described by a se...

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148

A detailed quantum mechanical and quasiclassical trajectory study on the dynamics of the H(+) + H2 --> H2 + H(+) exchange reaction

González Lezana, Tomás ; Roncero, Octavio ; Honvault, Pascal ; Launay, Jean-Michel ; Bulut, Niyazi ; Aoiz, F. Javier

13 pages, 11 figures.-- PACS nrs.: 82.30.Hk; 82.30.Nr. | The H(+) + H2 exchange reaction has been studied theoretically by means of a different variety of methods as an exact time independent quantum mechanical, approximate quantum wave packet, statistical quantum, and quasiclassical trajectory appr...

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149

A detailed quantum mechanical and quasiclassical trajectory study on the dynamics of the H(+) + H2 --> H2 + H(+) exchange reaction

González Lezana, Tomás; Roncero, Octavio; Honvault, Pascal; Launay, Jean-Michel; Bulut, Niyazi; Aoiz, F. Javier; Bañares, Luis
2006-09-06

Digital.CSIC (Spain)

150

A density-division embedding potential inversion technique

Roncero, Octavio; Zanchet, Alexander; Villarreal, Pablo; Aguado, Alfredo
2009-12-01

Digital.CSIC (Spain)

151

A density functional theory study of the dissociation of H2 on gold clusters: Importance of fluxionality and ensemble effects

Barrio, Laura; Liu, P.; Rodríguez, José A.; Campos Martín, Jose Miguel; Fierro, Jose L. G.
2006-10-27

Digital.CSIC (Spain)