|
2004 |
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization |
Theodoor De Jong, G.
; Solà i Puig, Miquel
; Visscher, Lucas T.
; Bickelhaupt, Friedrich Matthias
|
|
|
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization |
Theodoor De Jong, G.
; Solà i Puig, Miquel
; Visscher, Lucas T.
; Bickelhaupt, F. Matthias
|
|
|
|
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization |
Theodoor De Jong, G.
; Solà i Puig, Miquel
; Visscher, Lucas T.
; Bickelhaupt, F. Matthias
|
|
|
1 juny 2018 |
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization |
|
|
|
5 juny 2018 |
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization |
Theodoor De Jong, G.
; Solà i Puig, Miquel
; Visscher, Lucas T.
; Bickelhaupt, F. Matthias
|
|
|
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
|
|
|
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
|
|
|
|
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
|
|
|
|
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
|
|
|
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
|
|
|
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
|
|
|
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
|
|
|
|
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
|
|
|
1993 |
A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration |
Martí, Josep
; Bishop, David M.
|
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|
|
A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration |
Martí, Josep
; Bishop, David M.
|
|
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2000 |
Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates |
Luis Luis, Josep Maria
; Duran i Portas, Miquel
; Champagne, Benoît
; Kirtman, Bernard
|
|
|
|
Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates |
Luis Luis, Josep Maria
; Duran i Portas, Miquel
; Champagne, Benoît
; Kirtman, Bernard
|
|
|
2010 |
Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene |
Zalésny, Robert
; Bulik, Ireneusz W.
; Bartkowiak, Wojciech
; Luis Luis, Josep Maria
; Avramopoulos, Aggelos
; Papadopoulos, Manthos G.
; Krawczyk, Przemyslaw
|
|
|
|
Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene |
Zalésny, Robert
; Bulik, Ireneusz W.
; Bartkowiak, Wojciech
; Luis Luis, Josep Maria
; Avramopoulos, Aggelos
; Papadopoulos, Manthos G.
; Krawczyk, Przemyslaw
|
|
|
|
Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene |
Zalésny, Robert
; Bulik, Ireneusz W.
; Bartkowiak, Wojciech
; Luis Luis, Josep Maria
; Avramopoulos, Aggelos
; Papadopoulos, Manthos G.
; Krawczyk, Przemyslaw
|
|
|
1 juny 2018 |
Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene |
|
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|
5 juny 2018 |
Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene |
Zaleśny, Robert
; Bulik, Ireneusz W.
; Bartkowiak, Wojciech
; Luis Luis, Josep Maria
; Avramopoulos, Aggelos
; Papadopoulos, Manthos G.
; Krawczyk, Przemyslaw
|
|
|
15 febrer 2020 |
Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene |
Zaleśny, Robert
; Bulik, Ireneusz W.
; Bartkowiak, Wojciech
; Luis Luis, Josep Maria
; Avramopoulos, Aggelos
; Papadopoulos, Manthos G.
; Krawczyk, Przemyslaw
|
|
|
2001 |
Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties |
Luis Luis, Josep Maria
; Duran i Portas, Miquel
; Kirtman, Bernard
|
