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Results: 1175

Isabel Serrano, M. Isabel López, íngrid Ferrer, Albert Poater, Teodor Parella, Xavier Fontrodona, Miquel Solà, Antoni Llobet, Montserrat Rodríguez, Isabel Romero
New Ru(II) Complexes Containing Oxazoline Ligands As Epoxidation Catalysts. Influence of the Substituents on the Catalytic Performance
Inorg. Chem., 2011, 50, 6044-6054
DOI: 10.1021/ic200053f

Marcel Swart, Piet TH. Van Duijnen
Atomic radii in molecules for use in a polarizable force field
Int. J. Quantum Chem., 2011, 111, 1763-1772
DOI: 10.1002/qua.22855

Martín Félix, Alexander A. Voityuk
DFT performance for the hole transfer parameters in DNA π stacks
Int. J. Quantum Chem., 2011, 111, 191-201
DOI: 10.1002/qua.22419

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

Alicia Casitas, Mercè Canta, Miquel Solà, Miquel Costas, Xavi Ribas
Nucleophilic Aryl Fluorination and Aryl Halide Exchange Mediated by a CuI/CuIIICatalytic Cycle
J. Am. Chem. Soc., 2011, 133, 19386-19392
DOI: 10.1021/ja2058567

Carles Curutchet, Jacob Kongsted, Aurora Munñoz-Losa, Hoda Hossein-Nejad, Gregory D. Scholes, Benedetta Mennucci
Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein
J. Am. Chem. Soc., 2011, 133, 3078-3084
DOI: 10.1021/ja110053y

Lluís Blancafort, Fabien Gatti, Hans-Dieter Meyer
Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy
J. Chem. Phys., 2011, 135, 134303
DOI: 10.1063/1.3643767

Alisa Krishtal, Sergei F. Vyboishchikov, Christian Van Alsenoy
A Hirshfeld Partitioning of the MP2 Correlation Energy: Method and Its Application to the Benzene Dimers
J. Chem. Theory Comput., 2011, 7, 2049-2058
DOI: 10.1021/ct200062j

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

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Inter- and intramolecular dispersion interactions
J. Comput. Chem., 2011, 32, 1117-1127
DOI: 10.1002/jcc.21693

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