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Approximate quantum mechanical method for describing excitations and related properties of finite single-walled carbon nanotubes
(AMER PHYSICAL SOC, 2010-06-07)
Optical properties of three kinds of zigzag 5,0 , 13,0 , and 9,0 single-walled carbon nanotubes
SWCNTs are studied using an approximate quantum mechanical method named complete neglect of differential
overlap, which ...
Structural, magnetic, multiferroic and electronic properties of sr2timno6 double perovskite
(Universidad Nacional de Colombia Sede Medellín, 2012)
We report structural analysis, magnetic ordering, ferroelectric behavior and electronic structure of Sr2TiMnO6 complex perovskite. Samples were produced by the solid state reaction recipe. Crystallographic analysis was ...
Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis
(Universidad Nacional de Colombia, 2012)
We studied the bis-allylic proton transferreaction from 1,4-pentadiene to superoxideradical anion (O2·־). Minima andtransition state geometries, as well asthermochemical parameters were computedat the B3LYP/6-311+G(3df,2p)level ...
First principle study of V-implantation in highly-doped silicon materials
(Elsevier, 2017)
Density Functional Theory (DFT) has been used to study structural and electronic properties of new compounds based on V-implanted Si and their potential as infrared photodetectors. Effects derived from the implantation of ...
Theoretical study of intramolecular proton transfer reactions in some thiooxalic acid derivatives
(2002)
The intramolecular proton-transfer reactions in some thiooxalic acid derivatives HY - C(=O)-C(=S)-XH, (1) X=O, Y=O; (2) X=O, Y=S; (3) X=S, Y=S, have been studied in the gas-phase at the B3LYP/6-311+G(d,p) level of theory. ...
Nonideal rheology of semidilute bacterial suspensions
(American Physical Society, 2019)
The rheology of semidilute bacterial suspensions is studied with the tools of kinetic theory, considering binary interactions, going beyond the ideal gas approximation. Two models for the interactions are considered, which ...
Effect of the exchange-correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels-Alder reactions: A reaction force constant analysis
(Royal Society of Chemistry, 2019)
In this paper, we assess the performance of 24 density functional theory (DFT) based methods classified into 5 categories (GGA, MGGA, HGGA, HMGGA and DHGGA) in predicting reaction energetics, transition state geometries, ...
Understanding the stereo- and regioselectivities of the polar Diels-Alder reactions between 2-acetyl-1,4-benzoquinone and methyl substituted 1,3-butadienes: a DFT study
(JOHN WILEY & SONS LTD, 2009-06)
The polar Diels-Alder (DA) reactions of 2-acetyl-1,4-benzoquinone (acBQ) with methyl substituted 1,3-butadienes have been studied using DFT methods at the B3LYP/6-31 G(d) level of theory. These reactions are characterized ...
Dynamics of a neural circuit that mediates social and nonsocial behaviors
(2019)
We describe a neural network model of the mouse amygdala and hypothalamus that is able to support competitive interactions between social and grooming behaviors, as well as basic findings about how these behaviors are ...
Informe Final de la Comisión de la Verdad de Colombia (2022): desafíos y oportunidades para las ciencias sociales
(Universidad Católica de Colombia, 2022-12-05)