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BLUE-SHIFTING HYDROGEN BONDS AND SECONDARY INTERACTIONS IN THE C3H6…HCF3, C2H4O…HCF3 AND C2H4S…HCF3 CYCLIC COMPLEXES
(Sociedad Chilena de Química, 2011)
Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations
(2013-04-11)
The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). ...
Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity
(JOHN WILEY & SONS INC, 2008)
Julocrotine, N-(2,6-dioxo-l-phenethyl-piperidin-3-yl)-2-methyl-butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of Leishmania amazonensis (L.). In this work, the crystal structure ...
TiO2 synthesized by microwave assisted solvothermal method: Experimental and theoretical evaluation
(Elsevier B.V., 2014-02-01)
In this study, a microwave assisted solvothermal method was used to synthesize TiO2 with anatase structure. The synthesis was done using Ti (IV) isopropoxide and ethanol without templates or alkalinizing agents. Changes ...
DFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analyses
(Amer Chemical Soc, 2012-11-29)
Periodic DFT/B3LYP calculations for TiO2 anatase bulk were carried out including semiempirical dispersive interactions (DFT-D2) to pure Khon-Sham DFT energy. From this standard methodology, van der Waals (vdW) radii were ...
Energetics of neutral and deprotonated (Z)-cinnamic acid
(Academic Press Ltd - Elsevier Science Ltd, 2016-01)
We have performed a study of structural, thermochemical and thermophysical properties of the (Z)-cinnamic acid neutral molecule and its corresponding oxyanion (formed by deprotonation of the carboxylic group). The ...
Vibrational contributions to vicinal proton-proton coupling constants3JHH
(Taylor & Francis Ltd, 2010-03)
Vibrational contributions to the 3JHH couplings of six mono- and five 1,1-di-substituted ethanes, three mono-substituted cyclohexanes, three norbornane-type molecules, and 11 three-membered rings have been calculated at ...
X-ray diffraction and theoretical investigation of the Gedunin crystal structure
(ELSEVIER SCIENCE BVAMSTERDAM, 2012)
The Gedunin compound (C28H34O6) is a natural product extracted from Trichilia pallida that has shown a wide activity. The crystallographic structure shows two conformers in the asymmetric unit, which differ in a rotation ...
Theoretical analysis of the energy levels induced by oxygen vacancies and the doping process (Co, Cu and Zn) on SnO2 (110) surface models
(Elsevier B.V., 2001-05-31)
Density functional calculation at B3LYP level was employed to study the surface oxygen vacancies and the doping process of Co, Cu and Zn on SnO2 (110) surface models. Large clusters, based on (SnO2)(15) models, were selected ...