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Results: 1229

Marc A. van Bochove, Marcel Swart, F. Matthias Bickelhaupt
Stepwise walden inversion in nucleophilic substitution at phosphorus
Phys. Chem. Chem. Phys., 2009, 11, 259-267
DOI: 10.1039/b813152j

Miquel Torrent-Sucarrat, J.M. Anglada, Josep M. Luis
Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes
Phys. Chem. Chem. Phys., 2009, 11, 6377-
DOI: 10.1039/b904736k
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Spectroscopy

Iván González, Anna Pla-Quintana, Anna Roglans
Rhodium N-Heterocyclic Carbene Complexes as Effective Catalysts for [2+2+2]-Cycloaddition Reactions
Synlett, 2009, 2009, 2844-2848
DOI: 10.1055/s-0029-1217982

Josep M. Luis, Heribert Reis, Manthos Papadopoulos, Bernard Kirtman
Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3
The Journal of Chemical Physics, 2009, 131, 034116-
DOI: 10.1063/1.3171615
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Robert Ponec, Ferran Feixas
Domain Averaged Fermi Hole Analysis for Open-Shell Systems
The Journal of Physical Chemistry A, 2009, 113, 5773-5779
DOI: 10.1021/jp9015245

R. Ponec, Ferran Feixas
Peculiarities of Multiple Cr−Cr Bonding. Insights from the Analysis of Domain-Averaged Fermi Holes
The Journal of Physical Chemistry A, 2009, 113, 8394-8400
DOI: 10.1021/jp903144q

Lluís Blancafort, Miquel Duran, Jordi Poater, Pedro Salvador, Sílvia Simon, Miquel Solà, Alexander A. Voityuk
Excess charge delocalization in organic and biological molecules: some theoretical notions
Theor Chem Acc, 2009, 123, 29-40
DOI: 10.1007/s00214-009-0538-8

Eduard Matito, Juan Manuel Barroso, Emili Besalú, Ove Christiansen, Josep M. Luis
The vibrational auto-adjusting perturbation theory
Theor Chem Acc, 2009, 123, 41-49
DOI: 10.1007/s00214-009-0535-y

Anna Company, Sara Palavicini, Isaac Garcia-Bosch, Ruben Mas-Ballesté, Lawrence Que, Elena V. Rybak-Akimova, Luigi Casella, Xavi Ribas, Miquel Costas
Tyrosinase-Like Reactivity in a CuIII2(-O)2 Species
Chem-Eur J., 2008, 14, 3535-3538
DOI: 10.1002/chem.200800229

Salvatore Filippone, Marta Izquierdo Barroso, Angel Martín-Domenech, Sílvia Osuna, Miquel Solà, Nazario Martín
On the Mechanism of the Thermal Retrocycloaddition of Pyrrolidinofullerenes (Retro-Prato Reaction)
Chem-Eur J., 2008, 14, 5198-5206
DOI: 10.1002/chem.200800096

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