Results 281 to 290 of about 487,810 (325)

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

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.
openaire   +1 more source

Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes

Theoretical Chemistry accounts, 2022
Samson Olusegun Afolabi, B. Semire, O. K. Akiode, M. Idowu   +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

Quantum Theory of Chemical Reactivity

Physics Today, 1974
R. Daudel, Carole R. Gatz
openaire   +1 more source

Introduction to Symposium III: General Theory of Chemical Reactivity

1974
Quantum theory of chemical reactivity is too wide a field to be discussed during one morning only. It will be necessary to focus the discussion on certain points.
openaire   +1 more source

Density functional approach to the frontier-electron theory of chemical reactivity

, 1984
R. Parr, Weitao Yang
semanticscholar   +1 more source

Coupled-cluster theory and chemical reactivity

2023
openaire   +1 more source

A THEORY OF CHEMICAL REACTIVITY

Journal of the American Chemical Society, 1923
openaire   +1 more source