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First-Principles Study of Pressure-Induced Phase Transitions and Electronic Properties of Ag2MoO4
(American Chemical Society, 2014-01)
We have performed a systematic first-principles investigation by using the density functional formalism with the nonlocal B3LYP approximation to calculate structural and electronic properties as well as phase transitions ...
Assessment of the health and antioxidant trade-off in gilthead sea bream (Sparus aurata L.) fed alternative diets with low levels of contaminants
(Elsevier, 2009)
The aim of the present work was to analyze the effect of partial and total replacement of fish oil (FO) by a blend of vegetable oils on the health and antioxidant status of gilthead sea bream (Sparus aurata L.) fed primarily ...
Dithiolene dimetallic molybdenum(V) complexes displaying intraligand charge transfer (ILCT) emission
(Royal Society of Chemistry, 2013)
Bifunctional dithiolene ligands have been coordinated to the MoV(O)(μ-S2)MoV(O) unit to afford
[Mo2O2(μ-S)2(BPyDTS2)2]2− (12−) (BPyDTS2 (2-bis-(2-pyridyl)methylene-1,3-dithiolene) dianions. Reaction
of the 12− molybdenum ...
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 ...
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 ...
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 ...
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 ...
Hole Band Mixing in CdS and CdSe Quantum Dots and Quantum Rods
(American Chemical Society, 2010)
Using a six-band k·p Hamiltonian for wurtzite lattice, we study the hole ground state symmetry and composition in spherical quantum dots and elongated quantum rods made of CdS and CdSe. The ground state crossovers which ...
A Collective Coordinate to Obtain Free Energy Profiles for Complex Reactions in Condensed Phases
(American Chemical Society, 2012)
Exploration of chemical reactions in complex explicit environments has become an affordable task with the use of hybrid quantum mechanics/molecular mechanics potentials which allow calculating free energy profiles of ...