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Results: 138

Marc Garcia-Borràs, Adrian Romero-Rivera, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes
J. Chem. Theory Comput., 2012, 8, 1671-1683
DOI: 10.1021/ct300044x

Marc Garcia-Borràs, Miquel Solà, Josep M. Luis, Bernard Kirtman
Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides
J. Chem. Theory Comput., 2012, 8, 2688-2697
DOI: 10.1021/ct300433q

Anna Company, Irene Prat, Jonathan R. Frisch, Ruben Mas-Ballesté, Mireia Güell, Gergely Juhász, Xavi Ribas, Eckard Münck, Josep M. Luis, Lawrence Que, Miquel Costas
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 Bearing a Tripodal Tetradentate Ligand
Chem-Eur J., 2011, 17, 1622-1634
DOI: 10.1002/chem.201002297

Bernard Kirtman, Josep M. Luis
On the contribution of mixed terms in response function treatment of vibrational nonlinear optical properties
Int. J. Quantum Chem., 2011, 111, 839-847
DOI: 10.1002/qua.22880

Miquel Torrent-Sucarrat, Josep M. Anglada, Josep M. Luis
Evaluation of the Nonlinear Optical Properties for Annulenes with Hückel and Möbius Topologies
J. Chem. Theory Comput., 2011, 7, 3935-3943
DOI: 10.1021/ct2005424

Heribert Reis, Oleksander Loboda, Aggelos Avramopoulos, Manthos G. Papadopoulos, Bernard Kirtman, Josep M. Luis, Robert Zaleśny
Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+
J. Comput. Chem., 2011, 32, 908-914
DOI: 10.1002/jcc.21674

Bartlmiej Skwara, Robert W. Góra, Robert Zaleśny, Paweł Lipkowski, Wojciech Bartkowiak, Heribert Reis, Manthos G. Papadopoulos, Josep M. Luis, Bernard Kirtman
Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C₂₈
J. Phys. Chem. A, 2011, 115, 10370-10381
DOI: 10.1021/jp206331n

Irene Prat, Jennifer S. Mathieson, Mireia Güell, Xavi Ribas, Josep M. Luis, Leroy Cronin, Miquel Costas
Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like CH and C=C oxidation reactions
Nature Chem, 2011, 3, 788-793
DOI: 10.1038/NCHEM.1132

Isaac Garcia-Bosch, Anna Company, Jonathan R. Frisch, Miquel Torrent-Sucarrat, Mar Cardellach, Ilaria Gamba, Mireia Güell, Luigi Casella, Lawrence Que, Xavi Ribas, Josep M. Luis, Miquel Costas
O2Activation and Selective Phenolate orthoHydroxylation by an Unsymmetric Dicopper -1:1-Peroxido Complex
Angew. Chem. Int. Ed., 2010, 49, 2406-2409
DOI: 10.1002/anie.200906749

Marcel Swart, Mireia Güell, Josep M. Luis, Miquel Solà
Spin-State-Corrected Gaussian-Type Orbital Basis Sets
J. Phys. Chem. A, 2010, 114, 7191-7197
DOI: 10.1021/jp102712z
Keywords: Spin states