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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 ...
Formation of Ag Nanoparticles on β‑Ag2WO4 through Electron Beam Irradiation: A Synergetic Computational and Experimental Study
(American Chemical Society, 2016)
In the present work, a combined theoretical and
experimental study was performed on the structure, optical
properties, and growth of Ag nanoparticles in metastable β-
Ag2WO4 microcrystals. This material was synthesized ...
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 ...
Auger Recombination Suppression in Nanocrystals with Asymmetric Electron–Hole Confinement
(WILEY-VCH Verlag, 2012)
Type II and quasi-type II nanocrystals with thick shells exhibit reduced blinking. However, after a number of monolayers, the influence of the shell thickness is found to vanish. Using a two-band Kane Hamiltonian, it is ...
Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Wild-Type and Seven Mutants of CpNagJ in Complex with PUGNAc
(American Chemical Society, 2010)
The enzyme O-glycoprotein 2-acetamino-2-deoxy-β-d-glucopyranosidase (O-GlcNAcase) is responsible for the removal of N-acetylglucosamine moieties from 2-acetamido-2-deoxy-β-d-glucopyranose (O-GlcNAc) residues of serine/threonine ...
Optical Analysis of a series of Size and Shape-controlled Type-II CdTe/CdSe/CdTe Heterostructure Nanorods
(IOP Publishing, 2010)
wo series of size and shape-controlled type-II CdTe/CdSe/CdTe heterostructure nanorods with different geometrical structures were prepared by the colloidal sequential reactant injection technique. The samples, including ...
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 ...
QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting step
(American Chemical Society, 2009)
Thymidylate synthase (TS) is an enzyme that catalyzes a complex cascade of reactions. A theoretical study of the reduction of an exocyclic methylene intermediate by hydride transfer from the 6S position of 5,6,7,8-tetrahydrofolate ...
Excitons, Biexcitons, and Trions in CdSe Nanorods
(American Chemical Society, 2009)
We calculate the recombination energies and probabilities of neutral excitons (X), singly charged excitons (X±), and biexcitons (XX) in CdSe quantum dots of variable length. For spherical dots the relative position of the ...
Raw milk composition and sanitary quality after summer in semi-arid region
(Schlütersche Verlagsgesellschaft, 2021)
The purpose of the present study was to evaluate physicochemical characteristics, milk coagulation properties and microbiological contents afterward the hot season to understand the impacts on raw milk quality. Fifty milk ...