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Mostrando ítems 21-30 de 605
Implementación del método del gradiente analítico de la energía en la teoría del orbital molecular nuclear y electrónico.
(Universidad Nacional de Colombia, 2009)
Con el fin optimizar las geometrías promedio de sistemas moleculares utilizando la teoría del orbital molecular nuclear y electrónico (OMNE), se dedujo la expresión para el cálculo del gradiente analítico de la energía a ...
A DFT study on the efficacy of linking agents (Sulfur and Nitrogen) to connect Trans-azobenzene Sandwiched between two Gold Electrodes
(Croatian Chemical Society, 2021)
Studies of urea geometry by means of ab initio methods and computer simulations of liquids.
(Soc Brasileira QuimicaSao PauloBrasil, 2002)
Intramolecular Hydrogen Bond in Biologically Active o-Carbonyl Hydroquinones
(MDPI AG, POSTFACH, 2014)
A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
(Springer, 2015-07)
This work reports the formulation of Shannon entropy indices in terms of seniority numbers of the Slater determinants expanding an N-electron wave function. Numerical determinations of those indices prove that they provide ...
13C-NMR spectroscopy of para-substituted benzylideneacetones. I. Long distance electronic effects
(Marcel Dekker Inc., 1997)
Para-benzylideneacetones present a characteristic long distance charge transfer pattern, where the olefinic bridge (CH=CH) and the aromatic ring (Ph) carbon centers are perturbed according to the nature of the para-substituent ...
Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters
(American Chemical Society, 2013-11)
A recently proposed Molecular orbital localization procedure, based on the electron localization function (ELF) technique, has been used to describe chemical bonding in the cluster series Sin(BH)5-n 2- (n=0-5). The method ...
Infrared vibrational intensities and polar tensors of the carbonyl and thiocarbonyl halides
(Pergamon-elsevier Science LtdOxfordInglaterra, 1997)
Molecular orbital calculation for the model compounds of kainoid amino acids, agonists of excitatory amino acid receptors. Does the kainoid C4-substituent directly interact with the receptors?
(Elsevier B.V., 2002-05-01)
Kainoid amino acids are agonists of the AMPA/kainate receptors and exhibit highly potent neuroexcitatory activity. From the results of extensive structure-activity relationship studies, we previously postulated that the ...
Theoretical investigation of the conformational space of baicalin
(Elsevier Science Inc, 2017-09)
Flavonoids are a large group of polyphenolic compounds ubiquitously present in plants. They are important components of human diet. They are recognized as potential drug candidates to be used in the treatment and prevention ...