Informe Anual 2012 - CBI - UAM

11 Guillermo Nieto-Malagón, Julio M. Hernández-Pérez, Rubicelia Vargas and Jorge Garza.Effect of a uniform electric field on atomic and molecular systems.In Theoretical and Computational Developments in Modern Density Functional Theory. Edited by A.K. Roy. Nova Science Publisers, 485-504 (2012).12 Avelino Cortés-Santiago, Rubicelia Vargas y Jorge Garza.Noble gases encaged by the C60 increase their chemical reactivity.J. Mex. Chem. Soc. 56, 270-274(2012).13 José Zeferino Ramírez, Rubicelia Vargas, Itzia I. Padilla-Martínez, Anaid G. Flores- Huertaand Jorge Garza.The role of the CH/Pi weak interaction in the geometrical conformation: An aromatic acetamidederivative system as an example.J. Mex. Chem. Soc. 56, 275-278(2012).14 José-Zeferino Ramírez, Rubicelia Vargas and Jorge Garza.The role of conformational changes in the signal enhancement of a selective chemosensor of Pb2+Physical Chemistry Chemical Physics. 14, 495-501 (2012).15 Jorge Garza, Julio M. Hernández Pérez, José-Zeferino Ramírez and Rubicelia Vargas.Basis set effects on the Hartree-Fock description of confined many-electron atoms.Journal of Physics B: Atomic, Molecular & Optical Physics. 45, 015002-6 pages (2012).16 N. González-Rivas, M. Méndez, A. CedilloThe role of metastable anions in the computation of the acceptor Fukui functionIn Theoretical and Computational Developments in Modern Density Functional Theory. Edited by A.K. Roy. Nova Science Publisers, 549-560 (2012)17 A. Cedillo and R. ContrerasA local extension of the electrophilicty index conceptJ. Mex. Chem. Soc. 56, 257-260 (2012)18 Cedillo, D. Van Neck, and P. BultinckSelf-consistent methods constrained to a fixed number of particles in a given fragment and itsrelation to the electronegativity equalization methodTheor. Chem. Acc. 131, 1227 (7 pp) (2012)19 M. Méndez and A. CedilloStability and bonding in the borane-H2 complexesInt. J. Quantum Chem. 112, 3564–3569 (2012)20 N. González-Rivas and A. CedilloSolvent effects on the energetic parameters and chemical reactivity in the keto-enol tautomericequilibrium of substituted carbonyl compoundsComputational and Theoretical Chemistry 994 47-53 (2012)Participación en foros, congresos, talleres, etc1 Nombre del evento: XI Reunión mexicana de fisicoquímica teóricaFecha: 2012/11/08Título de la ponencia: Sobre la importancia de incluir correcciones de dispersión en el cálculo depuentes de hidrógeno.516