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8 juliol 2010 |
Anharmonicity as a possible explenation of the Eigen-Zundel dilema in the IR spectrum of H+(H2O)21 |
Torrent Sucarrat, Miquel
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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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2005 |
Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer |
Torrent Sucarrat, Miquel
; Duran i Portas, Miquel
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
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Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer |
Torrent Sucarrat, Miquel
; Duran i Portas, Miquel
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
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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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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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11 juny 2004 |
Desenvolupament, implementació i aplicació de noves metodologies per a l’estudi de la reactivitat química i de les propietats òptiques no lineals |
Torrent Sucarrat, Miquel
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11 juny 2004 |
Desenvolupament, implementació i aplicació de noves metodologies per a l’estudi de la reactivitat química i de les propietats òptiques no lineals |
Torrent Sucarrat, Miquel
|
|
|
|
Desenvolupament, implementació i aplicació de noves metodologies per a l’estudi de la reactivitat química i de les propietats òptiques no lineals |
Torrent Sucarrat, Miquel
|
|
|
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Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch |
Torrent Sucarrat, Miquel
; Anglada, Josep M.
; Luis Luis, Josep Maria
|
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|
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Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch |
Torrent Sucarrat, Miquel
; Anglada, Josep M.
; Luis Luis, Josep Maria
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5 juny 2018 |
Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch |
Torrent Sucarrat, Miquel
; Anglada, Josep M.
; Luis Luis, Josep Maria
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2012 |
Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch |
Torrent Sucarrat, Miquel
; Anglada, Josep M.
; Luis Luis, Josep Maria
|
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1996 |
Exploring chromium (VI) dioxodihalides chemistry: is density functional theory the most suitable tool? |
Torrent Sucarrat, Miquel
; Gili Trujillo, Pedro
; Duran i Portas, Miquel
; Solà i Puig, Miquel
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Exploring chromium (VI) dioxodihalides chemistry: is density functional theory the most suitable tool? |
Torrent Sucarrat, Miquel
; Gili Trujillo, Pedro
; Duran i Portas, Miquel
; Solà i Puig, Miquel
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2004 |
The hardness profile as a tool to detect spurious stationary points in the potential energy surface |
Torrent Sucarrat, Miquel
; Luis Luis, Josep Maria
; Duran i Portas, Miquel
; Solà i Puig, Miquel
|
|
|
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The hardness profile as a tool to detect spurious stationary points in the potential energy surface |
Torrent Sucarrat, Miquel
; Luis Luis, Josep Maria
; Duran i Portas, Miquel
; Solà i Puig, Miquel
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2002 |
Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties |
Torrent Sucarrat, Miquel
; Solà i Puig, Miquel
; Duran i Portas, Miquel
; Luis Luis, Josep Maria
; Kirtman, Bernard
|
|
|
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Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties |
Torrent Sucarrat, Miquel
; Solà i Puig, Miquel
; Duran i Portas, Miquel
; Luis Luis, Josep Maria
; Kirtman, Bernard
|
|
|
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O2 Activation and Selective Phenolate ortho Hydroxylation by an Unsymmetric Dicopper m-h1:h1 -Peroxido Complex |
Garcia Bosch, Isaac
; Company Casadevall, Anna
; Frisch, Jonathan R.
; Torrent Sucarrat, Miquel
; Cardellach, Mar
; Gamba, Ilaria
; Güell Serra, Mireia
; Casella, Luigi
; Que, Lawrence
; Ribas Salamaña, Xavi
; Luis Luis, Josep Maria
; Costas Salgueiro, Miquel
|
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2010 |
O2 Activation and Selective Phenolate ortho Hydroxylation by an Unsymmetric Dicopper m-h1:h1 -Peroxido Complex |
Garcia Bosch, Isaac
; Company Casadevall, Anna
; Frisch, Jonathan R.
; Torrent Sucarrat, Miquel
; Cardellach, Mar
; Gamba, Ilaria
; Güell Serra, Mireia
; Casella, Luigi
; Que, Lawrence
; Ribas Salamaña, Xavi
; Luis Luis, Josep Maria
; Costas Salgueiro, Miquel
|
