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Computational and experimental study of the effect of PEG in the preparation of damascenone-imprinted xerogels.

artículo científico publicado en 2013

Differential transition-state stabilization in enzyme catalysis: quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimal catalytic field.

artículo científico publicado en 2004

Erratum to “Geometries and Vertical Excitation Energies in Retinal Analogues Resolved at the CASPT2 Level of Theory: Critical Assessment of the Performance of CASSCF, CC2, and DFT Methods”

artículo científico publicado en 2014

Excited-state minima and emission energies of retinal chromophore analogues: Performance of CASSCF and CC2 methods as compared with CASPT2.

artículo científico publicado en 2017

Geometries and Vertical Excitation Energies in Retinal Analogues Resolved at the CASPT2 Level of Theory: Critical Assessment of the Performance of CASSCF, CC2, and DFT Methods.

artículo científico publicado en 2013

Molecular dynamics simulations of pregelification mixtures for the production of imprinted xerogels

artículo científico publicado en 2011

On the influence of microsolvation by argon atoms on the electron affinity properties of water dimer

scientific article published on 01 March 2006

Parameterization and optimization of the menthol force field for molecular dynamics simulations

scientific article published on 07 September 2016

Physical nature of intermolecular interactions in [BMIM][PF6] ionic liquid

artículo científico publicado en 2014

Physical properties at the base for the development of an all-atom force field for ethylene glycol

artículo científico publicado en 2011

Structure of alkylimidazolium-based ionic liquids at the interface with vacuum and water--a molecular dynamics study.

artículo científico publicado en 2015

Symmetrical imidazolium chloride based on (-)-menthol: synthesis, characterization, and theoretical model of the reaction

artículo científico publicado en 2014

Towards understanding phosphonoacetaldehyde hydrolase: an alternative mechanism involving proton transfer that triggers P-C bond cleavage.

artículo científico publicado en 2008

Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.

artículo científico publicado en 2004

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