Listar por tema "Quantum chemistry"
Mostrando ítems 1-5 de 5
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Application of the Variational Method to the particle in the box problem : the problem of the choice of base set
Universitat Jaume I (2016-09-22)In this project we will apply the variational method to the problem of particle enclosed in a onedimensional box. Quantum mechanical calculations of complex many-body systems often employ approximate methods because of ... -
Describing the molecular mechanism of organic reactions by using topological analysis of electronic localization function
Bentham Science Publishers (2011)Here, we provide an essay on the analysis of the reaction mechanism at the molecular level; in particular, the evolution of the electron pair, as it is provided by the ELF, is used to decribe the reaction pathway. Then, ... -
Hydrolysis of Phosphotriesters: A Theoretical Analysis of the Enzymatic and Solution Mechanisms
Wiley (2012-07)A theoretical study on the alkaline hydrolysis of paraoxon, one of the most popular organophosphorus pesticides, in aqueous solution and in the active site of Pseudomonas diminuta phosphotriesterase (PTE) is presented. ... -
Interplay of host volume variations and internal distortions in the course of intercalation into disordered matrices
(2007)Based on a combination of the distortive lattice gas model and the maximum information entropy approach, the thermodynamics of insertion into disordered hosts is analyzed. It is found that the isotherm specificities can ... -
Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods
American Chemical Society (2008)We discuss the role of the protein in controlling the absorption spectra of photoactive yellow protein (PYP), the archetype xanthopsin photoreceptor, using quantum mechanics/molecular mechanics (QM/MM) methods based on ab ...