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Density functional theory of chemical reactivity
2014The 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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Strengthening the foundations of chemical reactivity theory
1996Chemical reactivity theory, in its evolution from its earliest empirical beginnings to its current level of sophistication has had an immense impact on chemistry. In work of Parr and collaborators in the 1980s, the theory was grounded in a rigorous formulation of many-body theory and density functional theory, and its richness and promise were made ...
M. Cohen
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Chemical reactivity theory (CRT) study of small drug-like biologically active molecules
Journal of Biomolecular Structure and Dynamics, 2020New biochemical screening and design based technology are used to identify the small molecules in targeting RNA. These approaches has develop potential drug like small molecule for RNA-targeted therapeutics.
Ruby Srivastava
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Theory of surface chemical reactivity
Russian Journal of Physical Chemistry B, 2007Fundamental reactivity concepts of relevance to the reactivity of transition metal surfaces are reviewed using elementary quantum-chemical concepts. The Newns-Anderson tight binding model of chemisorption is presented and subsequently used to outline the electronic structure characteristics of weak versus strong chemisorption. Fundamental concepts such
Santen, van, R.A., Neurock, M.
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Russian Chemical Reviews, 1978
This critical review deals with the present state of the theory of chemical reactivity, based on the methods of quantum chemistry and statistical thermodynamics. Reactions in the gaseous phase and in solution are examined. The static and dynamic theories of reaction rates are analysed. Catalytic reactions are discussed briefly.
S Beran +6 more
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This critical review deals with the present state of the theory of chemical reactivity, based on the methods of quantum chemistry and statistical thermodynamics. Reactions in the gaseous phase and in solution are examined. The static and dynamic theories of reaction rates are analysed. Catalytic reactions are discussed briefly.
S Beran +6 more
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Chemical Reactivity Theory: A Density Functional View
Journal of the American Chemical Society, 2010J. Hackett
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Journal of the Indian Chemical Society, 2021
Herein, we review state-of-the-art computational chemistry approaches utilized to routinely investigate non-covalent interactions, from weak hydrogen bonds, to π -stacking and σ -hole interactions, or even metal-ligand bonds.
M. Hajji +4 more
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Herein, we review state-of-the-art computational chemistry approaches utilized to routinely investigate non-covalent interactions, from weak hydrogen bonds, to π -stacking and σ -hole interactions, or even metal-ligand bonds.
M. Hajji +4 more
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Local Temperature as a Chemical Reactivity Descriptor.
Journal of Physical Chemistry Letters, 2021Using the electron density and its associated quantities in a molecular system to quantify chemical reactivity in density functional theory is of considerable recent interest. Local temperature based on the kinetic energy density is an intrinsic property
Chunna Guo +5 more
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Some Recent Advances in Density-Based Reactivity Theory.
Journal of Physical Chemistry AEstablishing a chemical reactivity theory in density functional theory (DFT) language has been our intense research interest in the past two decades, exemplified by the determination of steric effect and stereoselectivity, evaluation of electrophilicity ...
Xin He +6 more
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Quantum-mechanical statistical theories for chemical reactivity: overlapping resonances
Physical Chemistry Chemical Physics, 1999A 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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