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Results: 1431

Pedro Salvador, Xavier Fradera, Miquel Duran
Quantitative assessment of the effect of basis set superposition error on the electron density of molecular complexes by means of quantum molecular similarity measures
Int. J. Quantum Chem., 2009, 109, 2572-2580
DOI: 10.1002/qua.22039

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

Peter Seidler, Eduard Matito, Ove Christiansen
Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: The VCC[2pt3] model
J. Chem. Phys., 2009, 131, 034115
DOI: 10.1063/1.3158946

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

Eduard Matito, Daniele Toffoli, Ove Christiansen
A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids
J. Chem. Phys., 2009, 130, 134104
DOI: 10.1063/1.3092921

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

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