Results 301 to 310 of about 487,810 (325)

Quantum Theory of Chemical Reactivity

1973
openaire   +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

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Chemical Reviews, 2016
Michele Ceriotti, Wei Fang, Peter G Kusalik   +2 more
exaly  

Real-Time Time-Dependent Electronic Structure Theory

Chemical Reviews, 2020
Xiaosong Li, , Christine Isborn
exaly  

Quantum Theory of Chemical Reactivity

1967
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

Theoretical insights into the static chemical reactivity and NLO properties of some conjugated carbonyl compounds: case of 5-aminopenta-2,4-dienal derivatives

Chemical Monthly, 2020
Asma Merouane, A. Mostefai, D. Hadji, A. Rahmouni, Mohamed . Bouchekara, A. Ramdani, S. Taleb   +6 more
semanticscholar   +1 more source

Foundations of Black Hole Accretion Disk Theory

Living Reviews in Relativity, 2013
P Chris Fragile
exaly  

Single Particle Tracking: From Theory to Biophysical Applications

Chemical Reviews, 2017
Hao Shen, Lawrence J Tauzin, Rashad Baiyasi   +2 more
exaly  

Extended h�ckel theory applied to chemical reactivity

Theoretica Chimica Acta, 1967
W. C. Herndon, L. H. Hall
openaire   +1 more source