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Maria Besora, Sergei F. Vyboishchikov, Agustí Lledós, Feliu Maseras, Ernesto Carmona, Manuel L. Poveda
Mechanism for Hydride-Assisted Rearrangement from Ethylidene to Ethylene in Iridium Cationic Complexes
Organometallics, 2010, 29, 2040-2045
DOI: 10.1021/om1000315

Anna Dachs, Sílvia Osuna, Anna Roglans, Miquel Solà
Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinsons Catalyst, RhCl(PPh
Organometallics, 2010, 29, 562-569
DOI: 10.1021/om900836b

Eduard Matito, Jerzy Cioslowski, Sergei F. Vyboishchikov
Properties of harmonium atoms from FCI calculations: Calibration and benchmarks for the ground state of the two-electron species
Phys. Chem. Chem. Phys., 2010, 12, 6712-6716
DOI: 10.1039/b926389f

Alexander A. Voityuk
Conformational dependence of the electronic coupling for singlet excitation energy transfer in DNA. An INDO/S study
Phys. Chem. Chem. Phys., 2010, 12, 7403-7408
DOI: 10.1039/c003131c

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
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-Fe^V=O Tautomeric Species in Catalytic H₂O₂ Epoxidations
Chem-Eur J., 2009, 15, 3359-3362
DOI: 10.1002/chem.200802597

Anna Dachs, Anna Torrent, Anna Roglans, Teodor Parella, Sílvia Osuna, Miquel Solà
Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-, 20- and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies
Chem-Eur J., 2009, 15, 5289-5300
DOI: 10.1002/chem.200802548

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

Frank Wallrapp, Alexander A. Voityuk, Victor Guallar
Solvent Effects on Donor−Acceptor Couplings in Peptides. A Combined QM and MD Study
J. Chem. Theory Comput., 2009, 5, 3312-3320
DOI: 10.1021/ct900377j