Results 201 to 210 of about 546,805 (215)

Chemical Reactivity Theory — Its Pragmatism and Beyond

, 2010
K. Fukui
semanticscholar   +1 more source

Nickel(0)-Catalyzed Denitrogenative Transannulation of Benzotriazinones with Alkynes: Mechanistic Insights of Chemical Reactivity and Regio- and Enantioselectivity from Density Functional Theory and Experiment

, 2016
Na Wang, Sheng-Cai Zheng, Lin-lin Zhang, Zhen Guo, Xin‐Yuan Liu   +4 more
semanticscholar   +1 more source

Quantum Theory of Chemical Reactivity

1973
openaire   +1 more source

Local and linear chemical reactivity response functions at finite temperature in density functional theory.

Journal of Chemical Physics, 2015
Marco Franco-Pérez, P. Ayers, J. Gázquez, A. Vela   +3 more
semanticscholar   +1 more source

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-Holguin, Juan Frau, Daniel Glossman-Mitnik   +2 more
exaly  

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

Computational and Theoretical Chemistry, 2011
Vipin Kumar, Shyam Kishor, Lavanya M Ramaniah   +2 more
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

Quantification and origin of cooperativity: insights from density functional reactivity theory.

Physical Chemistry, Chemical Physics - PCCP, 2018
Chunying Rong, Dongbo Zhao, Donghai Yu, Shubin Liu   +3 more
semanticscholar   +1 more source

Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors

Nature Reviews Materials, 2019
Zhi-Jian Zhao, Sihang Liu, Shenjun Zha   +2 more
exaly