Results 261 to 270 of about 10,809,308 (293)

Density functional theory of chemical reactivity

2014
The Density Functional Theory of chemical reactivity will be developed and discussed. The most important reactivity descriptors will be derived. Many empirical chemical concepts, like electronegativity, hardness, electrophilicity and others will be integrated to the theoretical models, and put into a general mathematical framework. Other completely new
Patricio Fuentealba, Carlos Cárdenas
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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].
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On the validity range of the qualitative theory of chemical reactivity

International Journal of Quantum Chemistry, 1980
AbstractAn attempt is made to refine the physical background underlying qualitative quantum‐chemical concepts that are an essential component of the modern theory of chemical reactivity. The energy of electron delocalization in a transition state (stabilization energy, SE) is used as a measure of chemical reactivity.
M. V. Basilevsky, N. N. Weinberg
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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
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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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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
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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 ...
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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 ...
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Non-reactive and chemically reactive tracers : theory and applications

1985
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 1985. ; Vita. ; Bibliography: leaves 536-550. ; by Bruce A. Robinson. ; Ph.D.
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Applications of Density Functional Theory to Chemical Reactivity

2012
From the Contents: Density Functional Theory of Bose-Einstein Condensation: Road to Chemical Bonding Quantum Condensate - Information Theory Insights into Molecular Electronic Structure and Reactivity - Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations.
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