Results 181 to 190 of about 546,805 (215)

Identity for Kullback-Leibler divergence in density functional reactivity theory.

Journal of Chemical Physics, 2019
Density functional reactivity theory (DFRT) makes use of simple electron density functionals to appreciate chemical reactivity. The Kullback-Leibler divergence, also called information gain or relative Shannon entropy, as a key component of the DFRT ...
Shubin Liu
semanticscholar   +1 more source

Loge Theory and Chemical Reactivity

1976
For a long time the analysis of relations between molecular electronic structure and chemical reactivity was based on the use of static indices (like atomic charges, bond orders, free valence numbers). A large number of interesting results have been obtained by following that way [1].
openaire   +1 more source

A reactive-flux theory of chemical surface diffusion

The Journal of Chemical Physics, 1990
A theory for calculating the surface chemical diffusion coefficient of adsorbates strongly bound to localized adsorption sites on a crystal surface is presented. The coefficient is expressed as the product of a transition state theory value that may be calculated by Monte Carlo methods and a dynamical correction factor that may be calculated by ...
Paul A. Rejto, Hans C. Andersen
openaire   +1 more source

Quantum-mechanical statistical theories for chemical reactivity: overlapping resonances

Physical Chemistry Chemical Physics, 1999
A unified analysis of the link between the statistical concept of microcanonical reaction rate constant and the collisional concepts of resonance width and resonance overlap is presented. It allows one to propose an interpretation to a recent controversy, according to which the transition state theory rate constant saturates, either when the discrete ...
Desouter, Michèle, Chapuisat, Xavier
openaire   +1 more source

One-Determinental Theory of Chemical Reactivity

1978
Qualitative organic theory involves the reduction of quantum mechanical equations to simple concepts. We examine the sequential steps needed to make a transition from the ab initio Self Consistent Field MO (SCF MO) method to the qualitative One Electron MO (OEMO) model which currently constitutes the theoretical framework for most discussions of ...
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Basis of the Quantum Theory of the Chemical Reactivity of Molecules

1973
Quantum chemistry is by definition the application of the methods of wave mechanics to the study of chemical phenomena, that is to say the transformation of molecules during chemical reactions. A specialist in quantum chemistry must have a very extensive knowledge of wave mechanics and must therefore also possess skill in handling the mathematical ...
openaire   +1 more source

Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory.

Physical Chemistry, Chemical Physics - PCCP, 2017
Marco Franco-Pérez, P. Ayers, J. Gázquez, A. Vela   +3 more
semanticscholar   +1 more source

Chemical reactivity in the framework of density functional theory

AIP Conference Proceedings, 1995
The inherent chemical reactivity of a molecule is discussed in the framework of density functional theory. Using the concepts of chemical potential (electronegativity), hardness, softness, and condensed fukui function it is shown that one may characterize the reactive sites of chemical species through the chemical potential equalization principle, the ...
openaire   +1 more source

Chemical Reactivity Theory Applied to the Calculation of the Local Reactivity Descriptors of a Colored Maillard Reaction Product

, 2018
J. Frau, D. Glossman‐Mitnik
semanticscholar   +1 more source

Computational Study of Chemical Reactivity Using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions.

Journal of Physical Chemistry A, 2015
Wen-Jin Wu, Zemin Wu, Chunying Rong, T. Lu, Ying Huang, Shubin Liu   +5 more
semanticscholar   +1 more source