Dinàmica molecular

Llistar Títols per Matèria "Dinàmica molecular"

S'han trobat 101 ítems

Llistant ítems des de 0 a 25:

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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 ; Rodríguez 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 ; Rodríguez 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 2000 Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers Champagne, Benoît ; 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, Benoît ; 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 ; Solà 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 ; Solà i Puig, Miquel
doc icon DUGiDocs 2004 Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
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 ; Solà 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 ; Solà 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 ; Solà 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.
doc icon DUGiDocs 14 gener 2014 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 Borràs, 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.
doc icon DUGiDocs 2013 A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene Li, Quansong ; Blancafort San José, Lluís
doc icon DUGiDocs 14 abril 2015 Conical intersection optimization using composed steps inside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with microiterations Ruiz-Barragán, Sergi ; Morokuma, Keiji ; Blancafort San José, Lluís
doc icon DUGiDocs 2012 Control and femtosecond time-resolved imaging of torsion in a chiral molecule Hansen, Jonas L. ; Nielsen, Jens H. ; Madsen, Christian Bruun ; Lindhardt, Anders Thyboe ; Johansson, Mikael P. ; Skrydstrup, Troels ; Madsen, Lars Bojer ; Stapelfeldt, Henrik
out url icon Recercat Control and femtosecond time-resolved imaging of torsion in a chiral molecule Hansen, Jonas L. ; Nielsen, Jens H. ; Madsen, Christian Bruun ; Lindhardt, Anders Thyboe ; Johansson, Mikael P. ; Skrydstrup, Troels ; Madsen, Lars Bojer ; Stapelfeldt, Henrik
doc icon DUGiDocs 2003 Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4) Salvador Sedano, Pedro ; Szczȩśniak, Malgorzata M.
out url icon Recercat Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4) Salvador Sedano, Pedro ; Szczȩśniak, Malgorzata M.
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