Results 271 to 280 of about 1,035,532 (286)

Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna.

Journal of Molecular Graphics and Modelling, 2015
Reenu, Vikas
semanticscholar   +1 more source

Quantum-chemical modeling of the charge transport properties of the ammonium form of Nafion

Solid State Ionics, 2018
T S Zyubina, Yu A Dobrovolsky
exaly  

Quantum chemical modeling of enzymatic reactions: the case of 4-oxalocrotonate tautomerase.

Bioorganic chemistry (Print), 2007
Robin Sevastik, F. Himo
semanticscholar   +1 more source

Photoinduced activation of CO2 on TiO2 surfaces: Quantum chemical modeling of CO2 adsorption on oxygen vacancies

, 2011
Venkata Pradeep Indrakanti, J. Kubicki, H. Schobert   +2 more
semanticscholar   +1 more source

Silicon rods as a negative electrode material for lithium-ion cells: Quantum chemical modeling

Chemical Physics, 2019
Yu A Dobrovolsky, E Yu Evshchik, T S Zyubina   +2 more
exaly  

Quantum Surrogate Modeling for Chemical and Pharmaceutical Development.

CoRR, 2023
Jonas Stein 0001, Michael Poppel, Philip Adamczyk, Ramona Fabry, Zixin Wu, Michael Kölle 0001, Jonas Nüßlein, Daniëlle Schuman, Philipp Altmann, Thomas Ehmer, Vijay Narasimhan, Claudia Linnhoff-Popien   +11 more
openaire   +1 more source

Quantum-chemical modeling of catalytic isomerization of olefins

Bulletin of the Academy of Sciences of the USSR Division of Chemical Science, 1976
S. G. Gagarin, D. Gati, R. Z. Zakharyan, G. M. Zhidomirov, L. Ya. Margolis   +4 more
openaire   +1 more source

The quantum chemical cluster approach for modeling enzyme reactions

Wiley Interdisciplinary Reviews: Computational Molecular Science, 2011
Per E M Siegbahn, Fahmi Himo
exaly  

Quantum-chemical modeling of the hydrocarbon transformations in acid zeolite catalysts

, 1999
M. V. Frash, V. Santen
semanticscholar   +1 more source

The role of tungsten in formation of active sites for no SCR on the V-W-O catalyst surface : quantum chemical modeling (DFT)

, 2001
E. Broclawik, A. Góra, M. Najbar
semanticscholar   +1 more source