Results 251 to 260 of about 1,035,532 (286)

Quantum chemical modeling of new derivatives of (E,E)-azomethines: Synthesis, spectroscopic (FT-IR, UV/Vis, polarization) and thermophysical investigations

, 2017
S. Shahab, M. Sheikhi, L. Filippovich, Dikusar Evgenij Anatol’evich, H. Yahyaei   +4 more
semanticscholar   +1 more source

Nitrogen-Containing Analog of Dibenzoylmethanate of Boron Difluoride: Luminescence, Structure, Quantum Chemical Modeling, and Delay Fluorescence

Journal of Fluorescence, 2016
E. Fedorenko, Galina O. Тretyakova, A. Mirochnik, A. Beloliptsev, I. V. Svistunova, V. Sazhnikov, L. S. Atabekyan   +6 more
semanticscholar   +1 more source

Migration of lithium ions in a nonaqueous Nafion-based polymeric electrolyte: Quantum-chemical modeling

Russian Journal of Inorganic Chemistry, 2016
T. Zyubina, A. Zyubin, Y. Dobrovol’skii, V. Volokhov   +3 more
semanticscholar   +1 more source

Silicon- and carbon-based anode materials: Quantum-chemical modeling

Russian Journal of Inorganic Chemistry, 2016
A. Zyubin, T. Zyubina, Y. Dobrovol’skii, V. Volokhov   +3 more
semanticscholar   +1 more source

Include dispersion in quantum chemical modeling of enzymatic reactions: the case of isoaspartyl dipeptidase.

Journal of Chemical Theory and Computation, 2015
Hai-Mei Zhang, Shi‐Lu Chen
semanticscholar   +1 more source

Experimental and quantum chemical modeling of the influence of the pH of the medium on the NO-donor activity of the mononuclear nitrosyl iron complex [Fe(SC(NH2)2)2(NO)2]Сl•H2O

Russian chemical bulletin, 2015
N. Emel’yanova, N. Shmatko, N. A. Sanina, P. Barzilovich, S. Aldoshin   +4 more
semanticscholar   +1 more source

Quantum-chemical modeling of energy parameters and vibrational spectra of chain and cyclic clusters of monohydric alcohols

, 2014
Pavlo Golub, I. Doroshenko, V. Pogorelov
semanticscholar   +1 more source

Quantum – Chemical Modeling

2016
openaire   +1 more source

A quantum chemical and kinetics modeling study on the autoignition mechanism of diethyl ether

, 2017
Yasuyuki Sakai, J. Herzler, M. Werler, C. Schulz, M. Fikri   +4 more
semanticscholar   +1 more source

Quantum chemical models

2007
openaire   +1 more source