Listing items by Author "Luis Luis, Josep Maria"

160 items found

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FormatDateTitleAuthor
FormatDateTitleAuthor
doc icon DUGiDocs 1998 Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities Bishop, David M. ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities Bishop, David M. ; Luis Luis, Josep Maria ; Kirtman, Bernard
doc icon DUGiDocs 2000 Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers Champagne, Benoßt ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Andrés, José Luís ; Kirtman, Bernard
out url icon Recercat Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers Champagne, Benoßt ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Andrés, José Luís ; Kirtman, Bernard
doc icon DUGiDocs 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 ; SolĂ  i Puig, Miquel
out url icon Recercat 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 ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 2013 Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts Garcia BorrĂ s, Marc ; Osuna Oliveras, SĂ­lvia ; Swart, Marcel ; Luis Luis, Josep Maria ; Echegoyen, Luis A. ; SolĂ  i Puig, Miquel
out url icon Recercat Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts Garcia BorrĂ s, Marc ; Osuna Oliveras, SĂ­lvia ; Swart, Marcel ; Luis Luis, Josep Maria ; Echegoyen, Luis A. ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 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
out url icon Recercat 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
doc icon DUGiDocs 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 ; SolĂ  i Puig, Miquel
out url icon Recercat 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 ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 2004 Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; SolĂ  i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; SolĂ  i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat 2020 February 15 Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; SolĂ  i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
doc icon DUGiDocs 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 ; SolĂ  i Puig, Miquel ; Bishop, David M. ; Kirtman, Bernard
out url icon Recercat 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 ; SolĂ  i Puig, Miquel ; Bishop, David M. ; Kirtman, Bernard
out url icon Recercat A complete guide on the influence of metal clusters in the diels-alder regioselectivity of Ih-C80 endohedral metallofullerenes Garcia BorrĂ s, Marc ; Osuna Oliveras, SĂ­lvia ; Luis Luis, Josep Maria ; Swart, Marcel ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 2013 October 25 A complete guide on the influence of metal clusters in the diels-alder regioselectivity of Ih-C80 endohedral metallofullerenes Garcia BorrĂ s, Marc ; Osuna Oliveras, SĂ­lvia ; Luis Luis, Josep Maria ; Swart, Marcel ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 2018 May 7 Computational chemistry applied to hydrocarbon functionalization by iron catalysts, oxidation state characterization, and electrides design Postils RibĂł, VerĂČnica
doc icon DUGiDocs 2015 Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent Postils, VerĂČnica ; Company Casadevall, Anna ; SolĂ  i Puig, Miquel ; Costas Salgueiro, Miquel ; Luis Luis, Josep Maria
out url icon Recercat Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent Postils, VerĂČnica ; Company Casadevall, Anna ; SolĂ  i Puig, Miquel ; Costas Salgueiro, Miquel ; Luis Luis, Josep Maria
out url icon Recercat Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent Postils, VerĂČnica ; Company Casadevall, Anna ; SolĂ  i Puig, Miquel ; Costas Salgueiro, Miquel ; Luis Luis, Josep Maria
out url icon Recercat 2018 June 5 Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent Postils, VerĂČnica ; Company Casadevall, Anna ; SolĂ  i Puig, Miquel ; Costas Salgueiro, Miquel ; Luis Luis, Josep Maria
doc icon DUGiDocs 2014 October 1 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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