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Results: 150

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
OpenAccess: –
Keywords: Spin states

Robert Zaleśny, Ireneusz W. Bulik, Wojciech Bartkowiak, Josep M. Luis, Aggelos Avramopoulos, Manthos G. Papadopoulos, Przemysław Krawczyk
Electronic and vibrational contributions to first hyperpolarizability of donor–acceptor-substituted azobenzene
The Journal of Chemical Physics, 2010, 133, 244308-
DOI: 10.1063/1.3516209
OpenAccess: Link
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Anna Company, Yan Feng, Mireia Güell, Xavi Ribas, Josep M. Luis, Lawrence Que, Miquel Costas
Olefin-Dependent Discrimination between Two Nonheme HO-FeV=O Tautomeric Species in Catalytic H2O2 Epoxidations
Chem-Eur J., 2009, 15, 3359-3362
DOI: 10.1002/chem.200802597

Mireia Güell, Josep M. Luis, Miquel Solà, Per E. M. Siegbahn
Theoretical study of the hydroxylation of phenolates by the Cu2O2(N,N-dimethylethylenediamine)2 2+ complex
J Biol Inorg Chem, 2009, 14, 229-242
DOI: 10.1007/s00775-008-0443-y

Mireia Güell, Josep M. Luis, Per E. M. Siegbahn, Miquel Solà
Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxocopper(II) complex
J Biol Inorg Chem, 2009, 14, 273-285
DOI: 10.1007/s00775-008-0447-7

O. Loboda, R. Zalesńny, A. Avramopoulos, Josep M. Luis, Bernard Kirtman, N. Tagmatarchis, H. Reis, M.G. Papadopoulos
Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives
J. Phys. Chem. A, 2009, 113, 1159-1170
DOI: 10.1021/jp808234x
OpenAccess: –
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Mireia Güell, Josep M. Luis, Luís Rodríguez-Santiago, Mariona Sodupe, Miquel Solà
Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO
J. Phys. Chem. A, 2009, 113, 1308-1317
DOI: 10.1021/jp8031379

Miquel Torrent-Sucarrat, J.M. Anglada, Josep M. Luis
Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes
Phys. Chem. Chem. Phys., 2009, 11, 6377-
DOI: 10.1039/b904736k
OpenAccess: –
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Spectroscopy

Josep M. Luis, Heribert Reis, Manthos Papadopoulos, Bernard Kirtman
Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3
The Journal of Chemical Physics, 2009, 131, 034116-
DOI: 10.1063/1.3171615
OpenAccess: Link
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

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