Results 241 to 250 of about 40,239 (260)

Quantum – Chemical Modeling

2016
openaire   +1 more source

Modeling Metal Binding Sites in Proteins by Quantum Chemical Calculations

Computational Chemistry, 2014
Todor Dudev
exaly  

Design and Optimization of Catalysts Based on Mechanistic Insights Derived From Quantum Chemical Reaction Modeling

Chemical Reviews, 2019
Daniel H Ess, Mahesh Sundararajan, Mannkyu Hong   +2 more
exaly  

Quantum chemical models

2007
openaire   +1 more source

Glyphosate Binding in Soil as Revealed by Sorption Experiments and Quantum-Chemical Modeling

Science of the Total Environment, 2017
Oliver Kühn, Ashour A Ahmed, Peter Gros
exaly  

Quantum Chemical Modeling of CoC Bond Activation in B12-Dependent Enzymes

Current Opinion in Chemical Biology, 2001
Pawel M Kozlowski
exaly  

Vanadium Pentoxide. II. Quantum Chemical Modeling

Applied Catalysis A: General, 1997
R Tokarz, J Haber
exaly  

Technical Aspects of Quantum Chemical Modeling of Enzymatic Reactions: The Case of Phosphotriesterase

Theoretical Chemistry Accounts, 2008
Fahmi Himo, Wei-Hai Fang, Shi-Lu Chen
exaly  

Molecular Modeling and Quantum Chemical Calculations of Interaction of Gas Pollutants With Polyacrylonitrile

Russian Journal of Physical Chemistry B, 2018
V V Petrov
exaly  

Quantum-Chemical Modeling of Energetic Materials

2014
openaire   +1 more source