Results 281 to 290 of about 10,809,308 (293)

Quantum Theory of Chemical Reactivity

1967
openaire   +1 more source

Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A–F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint

Computation, 2019
Norma Flores-Holguín, Daniel Glossman-Mitnik, Juan Frau   +2 more
exaly  

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

Journal of the American Chemical Society, 1984
Weitao Yang
exaly  

Average electronic energy is the central quantity in conceptual chemical reactivity theory

Theoretical Chemistry Accounts, 2016
José L Gázquez, Marco Antônio Franco Perez, Paul Ayers   +2 more
exaly  

Chemical reactivity analysis of some alkylating drug molecules – A density functional theory approach

Computational and Theoretical Chemistry, 2011
Lavanya M Ramaniah
exaly  

Some relationships within the nonlocal (pair–site) chemical reactivity formalism of density functional theory

Journal of Chemical Physics, 2000
Renato Contreras, Eduardo Chamorro
exaly  

Chemical Reactivity Theory for Physicists; A Work in Progress

1996
Morrel H. Cohen, M. Veronica Ganduglia-Pirovano, Vincent Natoli, Josef Kudrnovský   +3 more
openaire   +1 more source

Toward a theory of chemical reactivity based on the charge density

Journal of the American Chemical Society, 1985
Preston Macdougall, Richard F W Bader
exaly  

Density Functional Theory for Chemical Reactivity

2018
openaire   +1 more source

Chemical Reactivity Theory: A Density Functional View

Journal of the American Chemical Society, 2010
openaire   +1 more source