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Results: 761

Sílvia Osuna, Marcel Swart, Evert Jan Baerends, F. Matthias Bickelhaupt, Miquel Solà
Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation
ChemPhysChem, 2009, 10, 2955-2965
DOI: 10.1002/cphc.200900480

Eduard Matito, Miquel Solà
The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints
Coordination Chemistry Reviews, 2009, 253, 647-665
DOI: 10.1016/j.ccr.2008.10.003

Scott A. Sulway, Roman Girshfeld, Sophia A. Solomon, Christopher A. Muryn, Jordi Poater, Miquel Solà, F. Matthias Bickelhaupt, Richard A. Layfield
Alkali Metal Complexes of Silyl-Substituted ansa-(Tris)allyl Ligands: Metal‐, Co-Ligand- and Substituent‐Dependent Stereochemistry
Eur. J. Inorg. Chem., 2009, 2009, 4157-4167
DOI: 10.1002/ejic.200900618

Marta Izquierdo, Sílvia Osuna, Salvatore Filippone, Angel Martín-Domenech, Miquel Solà, Nazario Martín
On the Regioselective Intramolecular Nucleophilic Addition of Thiols to C
Eur. J. Org. Chem., 2009, 2009, 6231-6238
DOI: 10.1002/ejoc.200900835

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

Sílvia Osuna, Marcel Swart, Miquel Solà
The Diels-Alder reaction on endohedral Y3N@C78: The importance of the fullerene strain energy
J. Am. Chem. Soc., 2009, 131, 129-139
DOI: 10.1021/ja8048783

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
A new all-round density functional based on spin states and S[sub N]2 barriers
J. Chem. Phys., 2009, 131, 094103
DOI: 10.1063/1.3213193
Keywords: Spin states

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

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Switching between OPTX and PBE exchange functionals
J. Comp. Meth. Sci. Engin., 2009, 9, 69-77
DOI: 10.3233/JCM-2009-0230