Results 171 to 180 of about 546,805 (215)
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Density functional approach to the frontier-electron theory of chemical reactivity
Journal of the American Chemical Society, 1984Robert G Parr, Weitao Yang
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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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Chemical Reactivity Theory: A Density Functional View
Journal of the American Chemical Society, 2010J. Hackett
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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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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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Infinite Sums in the Theory of Dispersion of Chemically Reactive Solute
SIAM Journal on Mathematical Analysis, 1987The authors use Cauchy partial fraction expansion to derive formulae for the infinite sum which arises in their study of dispersion of a chemically reactive solute in a cylinder of circular cross section. If \(\{\lambda_ j\}\) is the sequence of zeros of \(f(x)=0\) and if for some g(\(\lambda)\) \[ \frac{g(\lambda)}{f(\lambda)}=\sum_{j}\frac{1 ...
DeGance, A. E., Johns, L. E.
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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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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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Chemical reactivity in the framework of pair density functional theories
Journal of Computational Chemistry, 2012AbstractChemical reactivity descriptors are derived within the framework of the pair density functional theory. These indices provide valuable information about bonding rearrangements and activating mechanisms upon electrophilic or nucleophilic reactions.
Nicolás Otero, Marcos Mandado
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On the validity range of the qualitative theory of chemical reactivity
International Journal of Quantum Chemistry, 1980AbstractAn 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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