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Orbital energies and nuclear forces in DFT: Interpretation and validation
(Wiley, 2020)
The bonding and antibonding character of individual molecular orbitals has been previously
shown to be related to their orbital energy derivatives with respect to nuclear
coordinates, known as dynamical orbital forces. ...
DFT STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CARBENE AND GLYCINE
(Sociedad Chilena de Química, 2011)
SERS spectrum and DFT calculations of 6-nitrochrysene on silver islands
(ELSEVIER SCIENCE BV, 2005-03-17)
The interaction of 6-nitrochrysene with silver clusters has been modelled by using density functional theory calculations DFT. The chemical adsorption through the nitro group and the corresponding molecular orientation of ...
Interaction of atomic hydrogen with anthracene and polyacene from density functional theory
(Elsevier Science, 2016-03-16)
The interaction of atomic hydrogen with two linear polycyclic aromatic hydrocarbons (PAHs), anthracene and polyacene (the polymer of benzene), was studied within the density functional theory (DFT). Using a proper ...
Density functional theory (DFT) study of H2S interactions on the pr-doped CeO2(111) surface
(Asociación Química Argentina, 2017-04)
En este trabajo presentamos un estudio basado en la teoría del funcional de la densidad (density functional theory, DFT) de las interacciones del H2S sobre la superficie CeO2(111) dopada con un bajo contenido de praseodimio ...
SPIN-POLARIZED REACTIVITY INDICES FROM DENSITY FUNCTIONAL THEORY: THEORY AND APPLICATIONS
Density functional theory (DFT) is a very popular and widely used methodology to investigate the electronic structure of many chemical systems having a variety of complexities.1–7 This theory uses the electron density ...
Accurate prediction of the Si/SiO(2) interface band offset using the self-consistent ab initio DFT/LDA-1/2 method
(AMER PHYSICAL SOC, 2009)
We use the density functional theory/local-density approximation (DFT/LDA)-1/2 method [L. G. Ferreira , Phys. Rev. B 78, 125116 (2008)], which attempts to fix the electron self-energy deficiency of DFT/LDA by half-ionizing ...
A DFT study of the relationships between electronic structure and peripheral benzodiazepine receptor affinity in a group of N,N-dialkyl-2-phenylindol-3-ylglyoxylamides
(SOC CHILENA QUIMICA, 2010-07-12)
We present here the results of a Density Functional Theory study of the relationships between electronic structure and peripheral benzodiazepine receptor
affinity for a group of N,N-dialkyl-2-phenylindol-3-ylglyoxylamide ...