Molecular dynamics

Listing items with Subject "Molecular dynamics"

169 items found

Showing titles from 0 to 25:

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FormatDateTitleAuthor
FormatDateTitleAuthor
doc icon DUGiDocs 2012 Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field Domingo Toro, Alex ; RodrĂ­guez Fortea, Antonio ; Swart, Marcel ; Graaf, Coen de ; Broer, Ria
out url icon Recercat Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field Domingo Toro, Alex ; RodrĂ­guez Fortea, Antonio ; Swart, Marcel ; Graaf, Coen de ; Broer, Ria
doc icon DUGiDocs 1998 Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities Bishop, David M. ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities Bishop, David M. ; Luis Luis, Josep Maria ; Kirtman, Bernard
doc icon DUGiDocs 2024 July Anàlisi bioinformàtic de les interaccions i selectivitat d’inhibidors dels receptors Sigma 1 i Sigma 2 Rispau Rustullet, Ferran
doc icon DUGiDocs 2000 Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers Champagne, Benoßt ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Andrés, José Luís ; Kirtman, Bernard
out url icon Recercat Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers Champagne, Benoßt ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Andrés, José Luís ; Kirtman, Bernard
doc icon DUGiDocs 2002 Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; SolĂ  i Puig, Miquel
out url icon Recercat Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; SolĂ  i Puig, Miquel
out url icon Recercat Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; SolĂ  i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat 2020 February 15 Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; SolĂ  i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
doc icon DUGiDocs 2004 March 25 Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; SolĂ  i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
doc icon DUGiDocs 1999 Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes Daza, Martha C. ; Dobado, J. A. ; Molina Molina, José ; Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Villaveces, José Luis
out url icon Recercat Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes Daza, Martha C. ; Dobado, J. A. ; Molina Molina, José ; Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Villaveces, José Luis
doc icon DUGiDocs 2005 Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene Luis Luis, Josep Maria ; Torrent Sucarrat, Miquel ; SolĂ  i Puig, Miquel ; Bishop, David M. ; Kirtman, Bernard
out url icon Recercat Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene Luis Luis, Josep Maria ; Torrent Sucarrat, Miquel ; SolĂ  i Puig, Miquel ; Bishop, David M. ; Kirtman, Bernard
doc icon DUGiDocs 2005 Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects Voityuk, Alexander A.
out url icon Recercat Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects Voityuk, Alexander A.
out url icon DUGiDocs 2023 July 7 Computational exploration and design of HHDH variants with novel synthetically useful functionalities Estévez-Gay, Miquel
out url icon DUGiDocs 2023 June 2 Computational strategies for understanding the molecular basis of biochemical and biocatalytic processes CalvĂł-Tusell, Carla
out url icon Recercat Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III. Arbitrary double-well potentials Reis, Heribert C. ; Luis Luis, Josep Maria ; Garcia BorrĂ s, Marc ; Kirtman, Bernard
doc icon DUGiDocs 2014 January 14 Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III. Arbitrary double-well potentials Reis, Heribert ; Luis Luis, Josep Maria ; Garcia BorrĂ s, Marc ; Kirtman, Bernard
doc icon DUGiDocs 2008 Conformations of poly{G}-poly{C} π stacks with high hole mobility Voityuk, Alexander A.
out url icon Recercat Conformations of poly{G}-poly{C} π stacks with high hole mobility Voityuk, Alexander A.
out url icon Recercat A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene Li, Quansong ; Blancafort San José, Lluís
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