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Results: 1453

Priyabrata Banerjee, Anna Company, Thomas Weyhermüller, Eckhard Bill, Corinna R. Hess
Zn and Fe Complexes Containing a Redox Active Macrocyclic Biquinazoline Ligand
Inorganic Chemistry, 2009, 48, 2944-2955
DOI: 10.1021/ic8020172

Pedro Salvador
Convergence acceleration techniques for non-Hermitian SCF problems
Int. J. Quantum Chem., 2009, 109, 2564-2571
DOI: 10.1002/qua.22103

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

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