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Reactivity indices and response functions in density functional theory
(Elsevier, 1998)
The hardness and softness quantities defined in density functional theory are discussed. A new scheme to calculate the hardness and softness hierarchies without resorting to the finite difference approximation is outlined. ...
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. ...
Theory of non-local (pair site) reactivity from model static-density response functions
(Springer New York, 1998)
Activation is a fundamental and well-known concept in chemistry. It may be qualitatively defined as an increase in the chemical reactivity pattern of a molecule at a given site k when the system is locally perturbed at a ...
Methyl methacrylate reactivity under electric field in view of an electrically induced polymerization process
(Elsevier B.V., 2019)
We have studied the effect of a static external electric field on electronic properties of methyl methacrylate (MMA) and its consequences in an electro-initiated polymerization by density functional theory (DFT). The ...
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 ...
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 ...
Density functional theory characterization of the formation of copper clusters on Fs and Fs+ centers on a MgO surface
(2007)
Electronic structure and chemical reactivity of Cun clusters (n = 1-4) supported on a regular site (O5c) and on an oxygen vacancy (Fs and Fs+) of the MgO (1 0 0) surface were investigated using density functional theory. ...
An information-theoretic resolution of the ambiguity in the local hardness
(Royal Society of Chemistry, 2014)
The ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a well-defined approximate formula for the local hardness. A condensed ...
Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior
(ELSEVIER, 2006-02-15)
A linear relationship was found between the singlet-triplet excitation energy and the energy difference presented by the Kohn-Sham frontier molecular orbitals, independently of the used exchange-correlation functional and ...
Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid
(Elsevier, 2008-05-20)
For the isomerization of HOONO to nitric acid, a spin triplet reactive intermediate (HOONO)-H-3* was identified on a two state reactivity (TSR) potential energy surface. This bi-radical is postulated as one of the possible ...