Applicability of the WKB Method in Asymmetric Double Wells with Degenerate and Nondegenerate Minima. - Ricard Gelabert; Miquel Moreno; José M. Lluch (J. Comput. Chem., 1994)

Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling. - Laura Masgrau; Àngels González-Lafont; José M. Lluch (J. Comput. Chem., 1999)

Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions. - Jordi Villá; Jörg Bentzien; Àngels González-Lafont; José M. Lluch; Juan Bertrán; Arieh Warshel (J. Comput. Chem., 2000)

Dependence of the rate constants on the treatment of internal rotation modes: The reaction OH + CH3SH CH3S + H2O as an example. - Laura Masgrau; Àngels González-Lafont; José M. Lluch (J. Comput. Chem., 2003)

Testing electronic structure methods for describing intermolecular H · · · H interactions in supramolecular chemistry. - Ricard Casadesús; Miquel Moreno; Àngels González-Lafont; José M. Lluch; Matthew P. Repasky (J. Comput. Chem., 2004)

Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH. - Núria González-García; Àngels González-Lafont; José M. Lluch (J. Comput. Chem., 2005)

Comparative study of the prereactive protein kinase A Michaelis complex with Kemptide substrate. - Manuel Montenegro; Mireia Garcia-Viloca; Àngels González-Lafont; José M. Lluch (J. Comput. Aided Mol. Des., 2007)

A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1. - Ismael Tejero; Àngels González-Lafont; José M. Lluch (J. Comput. Chem., 2007)

Formation pathways of DMSO from DMS-OH in the presence of O2 and NOx: A theoretical study. - Juan Manuel Ramírez-Anguita; Àngels González-Lafont; José M. Lluch (J. Comput. Chem., 2009)

Formation pathways of DMSO2 in the addition channel of the OH-initiated DMS oxidation: A theoretical study. - Juan Manuel Ramírez-Anguita; Àngels González-Lafont; José M. Lluch (J. Comput. Chem., 2009)

Substrate binding to mammalian 15-lipoxygenase. - Lea Toledo; Laura Masgrau; José M. Lluch; Àngels González-Lafont (J. Comput. Aided Mol. Des., 2011)

Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O2. - Juan Manuel Ramírez-Anguita; Àngels González-Lafont; José M. Lluch (J. Comput. Chem., 2011)

A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant. - Ayax Pérez-Gallegos; Mireia Garcia-Viloca; Àngels González-Lafont; José M. Lluch (J. Comput. Aided Mol. Des., 2014)