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Results: 506

Anna Dachs, Anna Pla-Quintana, Teodor Parella, Miquel Solà, Anna Roglans
Intramolecular [2+2+2] Cycloaddition Reactions of Yne-ene-yne and Yne-yne-ene Enediynes Catalysed by RhI: Experimental and Theoretical Mechanistic Studies
Chem-Eur J., 2011, 17, 14493-14507
DOI: 10.1002/chem.201102210

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

Carles Curutchet, Alexander A. Voityuk
Environment effects on triplet–triplet energy transfer in DNA
Chemical Physics Letters, 2011, 512, 118-122
DOI: 10.1016/j.cplett.2011.07.025

Yevhen Horbatenko, Sergei F. Vyboishchikov
Hydrogen Motion in Proton Sponge Cations: A Theoretical Study
ChemPhysChem, 2011, 12, 1118-1129
DOI: 10.1002/cphc.201000721

Cristina Butchosa, Sílvia Simon, Alexander A. Voityuk
Conformational dependence of the electronic coupling for hole transfer between adenine and tryptophan
Computational and Theoretical Chemistry, 2011, 975, 38-41
DOI: 10.1016/j.comptc.2011.04.025

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

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

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

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