Mostrando ítems 1-10 de 57
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CaSO4 and its pressure-induced phase transitions. A density functional theory study
(American Chemical Society, 2012-02)
Theoretical investigations concerning possible calcium sulfate, CaSO4, high-pressure polymorphs have been carried out. Total-energy calculations and geometry optimizations have been performed by using density functional ...
Theoretical QM/MM studies of enzymatic pericyclic reactions
(International Association of Scientists in the Interdisciplinary AreasSpringer-Verlag, 2010-03)
The chorismate to prephenate enzyme catalyzed reaction has been used in this review as the conduit to show different theoretical approaches that have been used over the years in our laboratory to explain its molecular ...
Long-range and short-range structures of cube-like shape SrTiO3 powders: microwave-assisted hydrothermal synthesis and photocatalytic activity
(Royal Society of Chemistry, 2013)
We report herein a detailed study on the influence of microwave-assisted hydrothermal (MAH) treatment time on both long and short range structures around Ti atoms of SrTiO3 powders. Few studies have been carried out on ...
New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis
(John Wiley & Sons, 2013-02)
The electronic structure of iron-oxo porphyrin π-cation radical complex Por·+FeIV[DOUBLE BOND]O (S[BOND]H) has been studied for doublet and quartet electronic states by means of two methods of the quantum chemical topology ...
Synthesis of wurtzite ZnS nanoparticles using the microwave assisted solvothermal method
In this article, we report the development of an efficient and rapid microwave assisted solvothermal (MAS) method to prepare wurtzite ZnS nanoparticles at 413 K using different precursors. The materials obtained were ...
Theoretical and Experimental Insight on Ag2CrO4 Microcrystals: Synthesis, Characterization, and Photoluminescence Properties
(American Chemical Society, 2016)
Ag2CrO4 microcrystals were synthesized by means of the coprecipitation method without the use of a surfactant under three different conditions. On the basis of the theoretical and experimental results, we describe the ...
Unraveling the Mechanisms of the Selective Oxidation of Methanol to Formaldehyde in Vanadia Supported on Titania Catalyst
(American Chemical Society, 2010)
A computational study based on B3LYP calculations was carried out to investigate the kinetic and mechanistic aspects of the selective oxidation of methanol to formaldehyde using titania-supported vanadate as a catalyst ...
Potentiated Electron Transference in a-Ag2WO4 Microcrystals with Ag Nanofilaments as Microbial Agent
(American Chemical Society, 2014-02)
This study is a framework proposal for understanding the antimicrobacterial effect of both α-Ag2WO4 microcrystals (AWO) synthesized using a microwave hydrothermal (MH) method and α-Ag2WO4 microcrystals with Ag metallic ...
A novel approach to obtain highly intense self-activated photoluminescence emissions in hydroxyapatite nanoparticles
Defect-related photoluminescence (PL) in materials have attracted interest for applications including near ultraviolet (NUV) excitable light-emitting diodes and in biomedical field. In this paper, hydroxyapatite [Ca10(PO4)6(OH)2] ...
Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations
(American Chemical Society, 2017-04)
In the present study, the binding free energy of some classical inhibitors (DMT, DNP, GNT, HUP, THA) with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation (FEP) method based on hybrid ...