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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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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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Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts |
Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Swart, Marcel
; Luis Luis, Josep Maria
; Echegoyen, Luis A.
; Solà i Puig, Miquel
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2013 |
Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts |
Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Swart, Marcel
; Luis Luis, Josep Maria
; Echegoyen, Luis A.
; Solà i Puig, Miquel
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Aryl-copper(III)-acetylides as key intermediates in Csp2-C sp model couplings under mild conditions |
Rovira Coll, Mireia
; Font Molins, Marc
; Acuña-Parés, Ferran
; Parella Coll, Teodor
; Luis Luis, Josep Maria
; Lloret Fillol, Julio
; Ribas Salamaña, Xavi
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2014 |
Aryl-copper(III)-acetylides as key intermediates in Csp2-C sp model couplings under mild conditions |
Rovira Coll, Mireia
; Font Molins, Marc
; Acuña-Parés, Ferran
; Parella Coll, Teodor
; Luis Luis, Josep Maria
; Lloret Fillol, Julio
; Ribas Salamaña, Xavi
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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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A complete guide on the influence of metal clusters in the diels-alder regioselectivity of Ih-C80 endohedral metallofullerenes |
Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Luis Luis, Josep Maria
; Swart, Marcel
; Solà i Puig, Miquel
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25 octubre 2013 |
A complete guide on the influence of metal clusters in the diels-alder regioselectivity of Ih-C80 endohedral metallofullerenes |
Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Luis Luis, Josep Maria
; Swart, Marcel
; Solà i Puig, Miquel
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7 maig 2018 |
Computational chemistry applied to hydrocarbon functionalization by iron catalysts, oxidation state characterization, and electrides design |
Postils Ribó, Verònica
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Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent |
Postils, Verònica
; Company Casadevall, Anna
; Solà i Puig, Miquel
; Costas Salgueiro, Miquel
; Luis Luis, Josep Maria
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Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent |
Postils, Verònica
; Company Casadevall, Anna
; Solà i Puig, Miquel
; Costas Salgueiro, Miquel
; Luis Luis, Josep Maria
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5 juny 2018 |
Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent |
Postils, Verònica
; Company Casadevall, Anna
; Solà i Puig, Miquel
; Costas Salgueiro, Miquel
; Luis Luis, Josep Maria
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2015 |
Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent |
Postils Ribó, Verònica
; Company Casadevall, Anna
; Solà i Puig, Miquel
; Costas Salgueiro, Miquel
; Luis Luis, Josep Maria
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Computational insight into Wilkinson’s complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation |
Torres Antón, Òscar
; Roglans i Ribas, Anna
; Pla i Quintana, Anna
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
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