Sample records for TEORIA DE BANDAS (band theory)

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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

Digital.CSIC (Spain)


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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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; Alvariño, José M.; Roncero, Octavio

Digital.CSIC (Spain)


Syntheses and quadratic nonlinear optical properties of salts containing benzothiazolium electron-acceptor groups

Coe, Benjamin J.; Harris, James A.; Hall, Jonathan J.; Brunschwig, Bruce S.; Hung, Sheng-Ting; Libaers, Wim; Clays, Koen; Coles, Simon J.; Horton, Peter N.; Light, Mark E.; Hursthouse, Michael B.; Garín, Javier; Ordun, Jesús

Digital.CSIC (Spain)


Scaling-up and Model Inversion methods with narrow-band Optical Indices for Chlorophyll Content Estimation in closed Forest Canopies with Hyperspectral Data

Zarco-Tejada, Pablo J. ; Miller, J. R. ; Mohammed, G. H. ; Noland, T. L. ; Sampson, P. H.

Radiative transfer theory and modeling assumptionswere applied at laboratory and field scales in order to study thelink between leaf reflectance and transmittance and canopy hyperspectraldata for chlorophyll content estimation. This study wasfocused on 12 sites of Acer saccharum M. (sugar maple)...

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Pentacyanoiron(II) as an electron donor group for nonlinear optics: medium-responsive properties and comparisons with related pentaammineruthenium(ii) complexes.

Coe, Benjamin J.; Harries, Josephine L.; Helliwell, Madeleine; Jones, Lathe A.; Asselberghs, Inge; Clays, Koen; Brunschwig, Bruce S.; Harris, James A.; Garín, Javier; Orduna, Jesús

Digital.CSIC (Spain)


Optical, Redox, and NLO Properties of Tricyanovinyl Oligothiophenes: Comparisons between Symmetric and Asymmetric Substitution Patterns

Casado, Juan; Ruiz Delgado, M. Carmen; Rey Merchán, M. Carmen; Hernández, Víctor; López Navarrete, Juan T.; Pappenfus, Ted M.; Williams, Nathaniel; Stegner, William J.; Johnson, Jared C.; Edlund, Brett A.; Janzen, Daron E.; Mann, Kent R.; Orduna, Jesús; Villacampa, Belén

Digital.CSIC (Spain)


Optical studies of GaAs quantum wells strained to GaP

Prieto, J. A.; Armelles Reig, Gaspar; Pistol, M. E.; Castrillo, P.; Silveira, Juan Pedro; Briones Fernández-Pola, Fernando

Digital.CSIC (Spain)


Optical spectroscopy of Pr3+ in KGd(WO4)2 single crystals

Zaldo, Mauricio; Rico, Mauricio; Cascales, Concepcion; Pujol, Maria Cinta; Massons, Jaume; Aguilo, Magdalena; Diaz, Francisco; Porcher, Pierre

Digital.CSIC (Spain)


Optical properties of InSb layers confined by InP

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

Digital.CSIC (Spain)


Microscopic and macroscopic dielectric description of mixed oxide thin films

Ferrer, F. J.; Yubero Valencia, Francisco; Mejías, J. A.; García-López, F. J.; González-Elipe, Agustín R.

Digital.CSIC (Spain)


Magnetic properties of ultrathin FexCo(1-x) films on Pt(111)

Moulas, G.; Lehnert, A.; Rusponi, S.; Zabloudil, J.; Etz, C.; Ouazi, S.; Etzkorn, M.; Bencok, Peter; Gambardella, Pietro; Weinberger, P.; Brune, H.

Digital.CSIC (Spain)


Hybrid passive–active absorption using microperforated panels

Cobo, Pedro; Pfretzschner, Jaime; Cuesta, María; Anthony, David K.

Digital.CSIC (Spain)


Factores determinantes en el cálculo de la aspereza de señales acústicas por el método de Aures

Moreno, Antonio; Simón, Francisco; Colina, Carlos de la; Marchioni, A.

Digital.CSIC (Spain)


Extended Hückel theory for band structure, chemistry, and transport. II. Silicon

Kienle, D.; Bevan, K. H.; Liang, G. C.; Siddiqui, L.; Cerdá, J. I.; Ghosh, A. W.

Digital.CSIC (Spain)


Energetics of formation of TiGa3As4 and TiGa3P4 intermediate band materials

Palacios Clemente, Pablo; Wahnón Benarroch, Perla; Pizzinato, Sara; Conesa, José C.

Digital.CSIC (Spain)


Electron-phonon interaction on the Al(001) surface

Sklyadneva, I. Yu.; Chulkov, Eugene V.; Echenique, Pedro M.

Digital.CSIC (Spain)


Electron-electron correlation in graphite: combined angle-resolved photoemission experiments and ab-initio calculations

Grüneis, Alexander; Attaccalite, Claudio; Pichler, Thomas; Zabolotnyy, V.; Shiozawa, H.; Molodtsov, S.; Inosov, D.; Koitzsch, A.; Borisenko, S. V.; Knupfer, M.; Schiessling, J.; Bruhwiler, P.; Weber, R.; Rudolf, P.; Wirtz, Ludger; Rubio Secades, Ángel

Digital.CSIC (Spain)


Electron wave-function spillover in self-assembled InAs∕InP quantum wires

Maes, J.; Hayne, M.; Sidor, Y.; Partoens, B.; Peeters, F. M.; González, Yolanda; González, Luisa; Fuster, David; García, Jorge M.; Moshchalkov, V. V.

Digital.CSIC (Spain)


Design of dual-bandpass hybrid waveguide–microstrip microwave filters

Martínez Mendoza, Mónica; Gómez Díaz, Juan Sebastián; Cañete Rebenaque, David; Álvarez Melcón, Alejandro

A simple dual-bandpass filtering structure is proposed. The filter is implemented by means of a new hybrid waveguide-microstrip technology. The novelty of the structure is that it combines two standard printed microstrip coupled line resonators, with a resonance of the base waveguide cavity, to impl...

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Crystalline structure and optical spectroscopy of Er3+-doped KGd(WO4)2 single crystals

Pujol, Maria Cinta; Rico, Mauricio; Zaldo, Carlos; Sole, Rosa; Nikolov, V; Solans, Xavier; Aguilo, Magdalena; Diaz, Francisco

Digital.CSIC (Spain)


Coupled-mode theory for photonic band-gap inhibition of spatial instabilities

Gomila, Damià ; Oppo, Gian-Luca

8 pages, 8 figures.-- PACS nrs.: 42.65.Sf, 89.75.Kd, 05.65.+b, 42.70.Qs.-- ArXiv pre-print available: | We study the inhibition of pattern formation in nonlinear optical systems using intracavity photonic crystals. We consider mean-field models for singly and doub...

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Conserving GW scheme for nonequilibrium quantum transport in molecular contacts

Thygesen, Kristian S. ; Rubio Secades, Ángel

22 pp.-- PACS nrs.: 73.63.-b, 72.10.-d, 71.10.-w.-- Pre-print version available at: | We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the nonequilibrium Keldysh formalism. The scheme is gene...

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

Senent Díez, María Luisa; Ruiz, R.; Villa, M.; Domínguez Gómez, R.

Digital.CSIC (Spain)


Band structure effects on the Be(0001) acoustic surface plasmon energy dispersion

Silkin, Viatcheslav M. ; Pitarke, José María ; Chulkov, Eugene V. ; Diaconescu, B. ; Pohl, K. ; Vattuone, L.

22 pp.-- PACS nrs.: 71.15.Mb, 71.45.Gm, 73.20.At, 73.20.Mf.-- Pre-print version available at: | We report first-principles calculations of acoustic surface plasmons on the (0001) surface of Be, as obtained in the random-phase approximation of many-body theory. The ene...

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Band structure effects on the Be(0001) acoustic surface plasmon energy dispersion

Silkin, Viatcheslav M.; Pitarke, José María; Chulkov, Eugene V.; Diaconescu, B.; Pohl, K.; Vattuone, L.; Savio, L.; Hofmann, Ph.; Farías, D.; Rocca, M.; Echenique, Pedro M.

Digital.CSIC (Spain)


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

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

Digital.CSIC (Spain)


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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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

Digital.CSIC (Spain)


Ab initio characterization of C5

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

Digital.CSIC (Spain)