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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
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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
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1998 |
Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities |
Bishop, David M.
; Luis Luis, Josep Maria
; Kirtman, Bernard
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Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities |
Bishop, David M.
; Luis Luis, Josep Maria
; Kirtman, Bernard
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juliol 2024 |
Anàlisi bioinformàtic de les interaccions i selectivitat d’inhibidors dels receptors Sigma 1 i Sigma 2 |
Rispau Rustullet, Ferran
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juny 2024 |
Anàlisi bioinformàtic de la proteïna supressora de ferroptosi FSP1 i la seva interacció amb l’inhibidor icFSP1 |
Fernández Bergés, Marc
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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
|
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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
|
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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
|
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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
|
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|
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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
|
|
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15 febrer 2020 |
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
|
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25 març 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
|
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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
|
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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
|
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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
|
|
|
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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
|
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2005 |
Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects |
Voityuk, Alexander A.
|
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Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects |
Voityuk, Alexander A.
|
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7 juliol 2023 |
Computational exploration and design of HHDH variants with novel synthetically useful functionalities |
Estévez-Gay, Miquel
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2 juny 2023 |
Computational strategies for understanding the molecular basis of biochemical and biocatalytic processes |
Calvó-Tusell, Carla
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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
|
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14 gener 2014 |
Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III. Arbitrary double-well potentials |
Reis, Heribert
; Luis Luis, Josep Maria
; Garcia Borràs, Marc
; Kirtman, Bernard
|
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2008 |
Conformations of poly{G}-poly{C} π stacks with high hole mobility |
Voityuk, Alexander A.
|
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Conformations of poly{G}-poly{C} π stacks with high hole mobility |
Voityuk, Alexander A.
|
