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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
|
|
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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
|
|
2018 June 1 |
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization |
|
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2018 June 5 |
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
|
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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
|
|
|
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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2016 June 13 |
An approach to melanoma classification exploiting polarization information |
Rastgoo, Mojdeh
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An approach to melanoma classification exploiting polarization information |
Rastgoo, Mojdeh
|
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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
|
|
|
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
|
|
|
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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2020 February 15 |
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
|
|
2004 March 25 |
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
|
|
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Characterization and quantification of polyradical character |
Ramos-Cordoba, Eloy
; Salvador Sedano, Pedro
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|
|
Characterization and quantification of polyradical character |
Ramos-Cordoba, Eloy
; Salvador Sedano, Pedro
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2014 |
Characterization and quantification of polyradical character |
Ramos Cordoba, Eloy
; Salvador Sedano, Pedro
|
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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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|
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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
|