Results 171 to 180 of about 11,792 (181)

Vanadium pentoxide. II. Quantum chemical modeling

Applied Catalysis A: General, 1997
M Witko, R Tokarz
exaly  

Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase

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

Computational Exploration of <i>Vitis vinifera</i>-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach

American Journal of BioScience, 2023
openaire   +1 more source

Quantum chemical modeling of CoC bond activation in B12-dependent enzymes

Current Opinion in Chemical Biology, 2001
Pawel M Kozlowski
exaly  

Quantum Chemical Modeling in the Molecular Ecology

Developments in Environmental Modelling, 2012
Felix N Tomilin
exaly  

Development of QC2AS -- A Computer Algebra System for Symbolic Quantum Chemical Computations

2011
Yuji Mochizuki
exaly  

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

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

Quantum gates transform optimization algorithm for quantum computer modeling

2015
Sergey Gushanskiy, Maxim Polenov
exaly  

Electron Density Determination and Quantum Chemical Computations of Cysteine Protease Inhibitor Model Compounds: Prediction of Reactivity

2008
Schirmeister, T., Grabowsky, S., Anone, M., Pfeuffer, T., Morgenroth, W., Paulmann, C., Fink, R., Luger, P., Engels, B.   +8 more
openaire   +1 more source

Theoretical Studies and Computer Modeling of Supramolecular Chemical Systems: Structure, Properties and Reactivity

Alexander S Novikov, Novikov Alexander S
exaly