Results 241 to 250 of about 11,397,539 (252)

Chemical Reactivity Theory (CRT) Study of Small Drug-Like Biologically Active Molecules

Journal of Biomolecular Structure and Dynamics, 2021
Ruby Srivastava
exaly  

Strengthening the Foundations of Chemical Reactivity Theory

Topics in Current Chemistry, 1996
Morrel H Cohen
exaly  

Temperature-Dependent Approach to Chemical Reactivity Concepts in Density Functional Theory

International Journal of Quantum Chemistry, 2019
José L Gázquez, Alberto Vela, Marco Franco-Pérez   +2 more
exaly  

Chemical Reactivity in the Framework of Pair Density Functional Theories

Journal of Computational Chemistry, 2012
Marcos Mandado, Nicolás Otero
exaly  

On the Foundations of Chemical Reactivity Theory

Journal of Physical Chemistry A, 2007
Adam Wasserman, Morrel H Cohen
exaly  

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  

Average Electronic Energy Is the Central Quantity in Conceptual Chemical Reactivity Theory

Theoretical Chemistry Accounts, 2016
José L Gázquez, Marco Franco-Pérez, Paul W. Ayers   +2 more
exaly  

On Hardness and Electronegativity Equalization in Chemical Reactivity Theory

Journal of Statistical Physics, 2006
Adam Wasserman, Morrel H Cohen
exaly  

Theory-Guided Design of Catalytic Materials Using Scaling Relationships and Reactivity Descriptors

Nature Reviews Materials, 2019
Felix Studt, Jinlong Gong, Shenjun Zha
exaly  

Chemical Reactivity Analysis of Some Alkylating Drug Molecules – A Density Functional Theory Approach

Computational and Theoretical Chemistry, 2011
Shyam Kishor, Lavanya M Ramaniah
exaly