Josep M. Luis
Josep M. Luis
Institute of Computational Chemistry, Department of Chemistry, University of Girona
Verified email at udg.edu
Title
Cited by
Cited by
Year
Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like C–H and C=C oxidation reactions
I Prat, JS Mathieson, M Güell, X Ribas, JM Luis, L Cronin, M Costas
Nature Chemistry 3 (10), 788, 2011
2452011
Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
M Torrent-Sucarrat, M Sola, M Duran, JM Luis, B Kirtman
The Journal of chemical physics 120 (14), 6346-6355, 2004
1602004
Alkane hydroxylation by a nonheme iron catalyst that challenges the heme paradigm for oxygenase action
A Company, L Gómez, M Güell, X Ribas, JM Luis, L Que, M Costas
Journal of the American Chemical Society 129 (51), 15766-15767, 2007
1552007
Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities
DM Bishop, JM Luis, B Kirtman
The Journal of chemical physics 108 (24), 10013-10017, 1998
1511998
Importance of the basis set for the spin-state energetics of iron complexes
M Güell, JM Luis, M Sola, M Swart
The Journal of Physical Chemistry A 112 (28), 6384-6391, 2008
1342008
Electronic Effects on Single‐Site Iron Catalysts for Water Oxidation
Z Codolà, I Garcia‐Bosch, F Acuña‐Parés, I Prat, JM Luis, M Costas, ...
Chemistry–A European Journal 19 (25), 8042-8047, 2013
1102013
On the validity of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations
M Torrent-Sucarrat, JM Luis, M Duran, M Solà
Journal of the American Chemical Society 123 (32), 7951-7952, 2001
1062001
Linear and nonlinear optical properties of [60] fullerene derivatives
O Loboda, R Zalesny, A Avramopoulos, JM Luis, B Kirtman, ...
The Journal of Physical Chemistry A 113 (6), 1159-1170, 2009
1032009
Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: Curvature contributions
B Kirtman, JM Luis, DM Bishop
The Journal of chemical physics 108 (24), 10008-10012, 1998
881998
The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo) fullerenes
M Garcia-Borras, S Osuna, JM Luis, M Swart, M Solà
Chemical Society Reviews 43 (14), 5089-5105, 2014
872014
Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing …
JM Luis, M Duran, JL Andrés, B Champagne, B Kirtman
The Journal of chemical physics 111 (3), 875-884, 1999
851999
Modeling the cis‐Oxo‐Labile Binding Site Motif of Non‐Heme Iron Oxygenases: Water Exchange and Oxidation Reactivity of a Non‐Heme Iron(IV)‐Oxo Compound …
A Company, I Prat, JR Frisch, DR Mas‐Ballesté, M Güell, G Juhasz, ...
Chemistry–A European Journal 17 (5), 1622-1634, 2011
842011
Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
JM Luis, M Duran, B Champagne, B Kirtman
The Journal of Chemical Physics 113 (13), 5203-5213, 2000
842000
Vibration and two-photon absorption
DM Bishop, JM Luis, B Kirtman
The Journal of chemical physics 116 (22), 9729-9739, 2002
762002
Evaluation of the nonlinear optical properties for annulenes with Huckel and Mobius topologies
M Torrent-Sucarrat, JM Anglada, JM Luis
Journal of Chemical Theory and Computation 7 (12), 3935-3943, 2011
732011
Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
M Torrent-Sucarrat, JM Luis, M Duran, M Sola
The Journal of chemical physics 117 (23), 10561-10570, 2002
732002
A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules
JM Luis, M Duran, JL Andrés
The Journal of chemical physics 107 (5), 1501-1512, 1997
711997
Olefin-Dependent Discrimination Between Two Nonheme HO-FeV= O Tautomeric Species in Catalytic H2O2 Epoxidations
Y Feng, M Güell Serra, X Ribas Salamaña, JM Luis Luis, L Que, ...
© Chemistry-A European Journal, 2009, vol. 15, núm. 14, p. 3359-3362, 2009
662009
Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers
B Champagne, JM Luis, M Duran, JL Andrés, B Kirtman
The Journal of Chemical Physics 112 (2), 1011-1019, 2000
662000
Beyond vibrational self‐consistent‐field methods: Benchmark calculations for the fundamental vibrations of ethylene
O Christiansen, JM Luis
International journal of quantum chemistry 104 (5), 667-680, 2005
642005
The system can't perform the operation now. Try again later.
Articles 1–20