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Mostrando ítems 1-10 de 17
Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl
(Versita, 2012-02)
The multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels of theory. The ...
Multifractality, Levinthal paradox, and energy hypersurface
(Brasil, 2001)
Multifractal properties in the potential energy hypersurface of polypeptides and proteins are investigated. Characteristic multifractal behavior for different molecular systems is obtained from the f(α) spectra. The analysis ...
Ab Initio and DFT Study of the conformational Energy Hypersurface of cyclic Gly-Gly-Gly
(American Chemical Society, 2009-10)
The multidimensional conformational potential energy hypersurface (PEHS) of cyclic Gly-Gly-Gly (1,4,7triazonane-2,5,8-trione) was comprehensively investigated at the Hartree-Fock (RHF/6-31G(d)) level of theory. The equilibrium ...
Stochastic strategy to analyze protein folding
(2005)
We propose a stochastic approach to combine methods from computational physics and Tsallis statistics in order to analyze the potential energy hypersurface of the proteins. This approach enables us to study protein folding ...
Ring inversion in 1,4,7 cyclononatriene and analogues: Ab initio and DFT calculations and topological analysis
(John Wiley & Sons Inc, 2008-01-30)
The multidimensional conformational potential energy hypersurfaces (PEHSs) for cis-cis-cis 1,4,7 cyclononatriene (I), Tribenzocyclononatriene (TBCN) (II), and cis-cis-cis cyclic triglycine (III) were comprehensively ...
On the Relaxation Mechanisms of 6-Azauracil
(AMER CHEMICAL SOC, 2011)
The nonadiabatic photochemistry of 6-azauracil has been studied by means of the CASPT2//CASSCF protocol and double-zeta plus polarization ANO basis sets. Minimum energy states, transition states, minimum energy paths, and ...
Estudo da estabilidade e propriedades de clusters atômicos por métodos ab initio de alto nível
(Universidade Federal de Minas GeraisUFMG, 2018-10-26)
At the nanoscale the properties of an atomic or molecular aggregate depend largely on its size, changing in a non-uniform pattern as the system increases. Given that these properties are distinct from the bulk matter, new ...
A three-state model for the photophysics of guanine
(AMER CHEMICAL SOC, 2008)
The nonadiabatic photochemistry of the guanine molecule (2-amino-6-oxopurine) and some of its tautomers has been studied by means of the high-level theoretical ab initio quantum chemistry methods CASSCF and CASPT2. Accurate ...
Estudo teórico e análise do crescimento de clusters de sódio-potássio por algoritmo genético e cálculos de química quântica
(Universidade Federal de Minas GeraisUFMG, 2014-07-30)
Particle aggregates which properties, at nanometric scale, embrace from those presented by its individual atoms or molecules to those presented at the bulk limit are referred to as clusters. These compounds may be considered ...