| 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 | 245 | 2011 |
| 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 | 160 | 2004 |
| 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 | 155 | 2007 |
| 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 | 151 | 1998 |
| 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 | 134 | 2008 |
| 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 | 110 | 2013 |
| 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 | 106 | 2001 |
| 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 | 103 | 2009 |
| 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 | 88 | 1998 |
| 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 | 87 | 2014 |
| 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 | 85 | 1999 |
| 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 | 84 | 2011 |
| 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 | 84 | 2000 |
| Vibration and two-photon absorption DM Bishop, JM Luis, B Kirtman The Journal of chemical physics 116 (22), 9729-9739, 2002 | 76 | 2002 |
| 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 | 73 | 2011 |
| 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 | 73 | 2002 |
| 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 | 71 | 1997 |
| 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 | 66 | 2009 |
| 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 | 66 | 2000 |
| 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 | 64 | 2005 |
Miquel Solà PuigUniversity of Girona (UdG), Institute of Computational Chemistry & Catalysis and Dep. of ChemistryVerified email at udg.edu
