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Results: 1751

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
OpenAccess: –
Keywords: Spin states

István Mayer, Pedro Salvador
Effective atomic orbitals for fuzzy atoms
J. Chem. Phys., 2009, 130, 234106
DOI: 10.1063/1.3153482

David Asturiol, Miquel Duran, Pedro Salvador
Intramolecular Basis Set Superposition Error Effects on the Planarity of DNA and RNA Nucleobases
J. Chem. Theory Comput., 2009, 5, 2574-2581
DOI: 10.1021/ct900056u

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

Ramon Carbó-Dorca, Ana Gallegos, Ángel J. Sánchez
Notes on quantitative structure-properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution
J. Comput. Chem., 2009, 30, 1146-1159
DOI: 10.1002/jcc.21145
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca, AnaGallegos Saliner
Notes on quantitative structure-properties relationships (QSPR) part 2: The role of the number of atoms as a molecular descriptor
J. Comput. Chem., 2009, 30, 2099-2104
DOI: 10.1002/jcc.21208
OpenAccess: –
Keywords: Molecular similarity