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A Chemical-Pressure-Induced Phase Transition Controlled by Lone Electron Pair Activity
(American Chemical Society, 2022-10-17)
The chemical pressure approach offers a new paradigm for property control in functional materials. In this work, we disclose a correlation between the β → α pressure-induced phase transition in SnMoO4 and the substitution ...
Surfactant effects in the morphology and the photocatalytic activity of the BaMoO4 crystals
(Sao Paulo State University. Institute of Chemistry, 2022-04-11)
This paper discloses the effect of the surfactant sodium dodecyl sulfate (SDS) in the morphology and the photocatalytic activity of BaMoO4 crystals. Experimental techniques were applied to study the order-disorder degree ...
Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)
(Taylor & Francis, 2015)
We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory ...
Is Promiscuous CALB a Good Scaffold for Designing New Epoxidases?
(MDPI, 2015)
Candida Antarctica lipase B (CALB) is a well-known enzyme, especially because of its promiscuous activity. Due to its properties, CALB was widely used as a benchmark for designing new catalysts for important organic ...
Band structure engineering via piezoelectric fields in strained anisotropic CdSe/CdS nanocrystals
(Nature Publishing Group, 2015)
Strain in colloidal heteronanocrystals with non-centrosymmetric lattices presents a unique opportunity for controlling optoelectronic properties and adds a new degree of freedom to existing wavefunction engineering and ...
Electrostatic Contributions to Protein Stability and Folding Energy
(Federation of European Biochemical Societies, 2007-05-15)
The ability to predict the thermal stability of proteins based on their corresponding sequence is a problem of great fundamental and practical importance. Here we report an approach for calculating the electrostatic ...
Reversibility and Diffusion in Mandelythiamin Decarboxylation. Searching Dynamical Effects in Decarboxylation Reactions
(American Chemical Society, 2012-06)
Decarboxylation of mandelylthiamin in aqueous solution is analyzed by means of quantum mechanics/molecular mechanics simulations including solvent effects. The free energy profile for the decarboxylation reaction was traced, ...
Temperature dependence of the spectral band shape of CdSe nanodots and nanorods
(American Physical Society, 2009)
We study theoretically the effect of thermal population on the emission spectrum of single CdSe nanocrystals.
Quantum confinement leads to nonsimple emission band shapes, which have different characteristics for
excitons, ...
Characterization of the TiSiO4 structure and its pressure-induced phase transformations: density functional theory study
(American Physical Society, 2009)
Theoretical investigations concerning the possible titanium silicate polymorphs have been performed using
density functional theory at B3LYP level. Total-energy calculations and geometry optimizations have been
carried ...
An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions
(Springer Verlag, 2008)
A set of four reactions, XCH3+X− (X=F, Cl, Br)
and ClSiH3+Cl−, is investigated by means of the joint use of
the electron localization function (ELF) and catastrophe theory
(CT) analysis in order to obtain newinsights ...