Zobrazeno 1 - 10
of 19
pro vyhledávání: '"A. R. Ghildina"'
Autor:
A. V. Bulanova, K. Yu. Vinogradov, Hong Zhu, I. P. Zavershinskiy, Alexander M. Mebel, A. R. Ghildina
Publikováno v:
The Journal of Physical Chemistry A. 125:6796-6804
Electronic structure/Rice-Ramsperger-Kassel-Marcus Master equation calculations were applied to unravel the oxidation mechanism and kinetics of the cyclopenta[a]naphthalenyl radical with molecular oxygen. The reaction has been shown to proceed throug
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::63d016e454bf68f42cd5b04ff1be0d2d
https://doi.org/10.1021/acs.jpca.1c05421
https://doi.org/10.1021/acs.jpca.1c05421
Autor:
Andrey G. Shmakov, Oleg P. Korobeinichev, Alexander M. Mebel, Denis P. Porfiriev, Anna R. Ghildina, Ksenia N. Osipova, Denis A. Knyazkov, Ilya E. Gerasimov, Zhongkai Liu, Bin Yang
Publikováno v:
Combustion and Flame. 249:112614
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::db3a20dd12ec50929224d712afe75424
https://doi.org/10.1016/j.combustflame.2022.112614
https://doi.org/10.1016/j.combustflame.2022.112614
Publikováno v:
The journal of physical chemistry. A. 125(31)
Electronic structure/Rice-Ramsperger-Kassel-Marcus Master equation calculations were applied to unravel the oxidation mechanism and kinetics of the cyclopenta[
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::df72db12d988fd9987169b194ab2b7bc
https://pubmed.ncbi.nlm.nih.gov/34323493
https://pubmed.ncbi.nlm.nih.gov/34323493
Publikováno v:
The Journal of Physical Chemistry A. 123:5741-5752
Quantum chemical G3(MP2,CC)//B3LYP/6-311G(d,p) calculations of the C9H7O potential energy surface were utilized to investigate the mechanism of the 1-H-inden-1-one (C9H6O) + H and indenyl (C9H7) + O reactions and were combined with Rice-Ramsperger-Ka
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ac1064fa39655ac6329c99d2c322bb8a
https://doi.org/10.1021/acs.jpca.9b04578
https://doi.org/10.1021/acs.jpca.9b04578
Publikováno v:
Physical Chemistry Chemical Physics. 21:8915-8924
Ab initio G3(MP2,CC)//B3LYP/6-311G(d,p) calculations have been carried out to map out the C9H7O2 potential energy surface in relation to the reaction of the 1-indenyl radical with molecular oxygen. The resulting energetics and molecular parameters of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::871e2c78a3730041d5888dfbc46323a3
https://doi.org/10.1039/c9cp01122f
https://doi.org/10.1039/c9cp01122f
Publikováno v:
INTERNATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF COMBUSTION AND PROCESSES IN EXTREME ENVIRONMENTS (COMPHYSCHEM’20-21) and VI INTERNATIONAL SUMMER SCHOOL “MODERN QUANTUM CHEMISTRY METHODS IN APPLICATIONS”.
The calculation of the potential energy surface (PES) for the reaction of cyclopenta[b]naphthalene radical C13H9 with molecular oxygen O2 is presented. It employs modern quantum-chemistry methods, which allows us to find out the most energetically fa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d390f5fe7b0fb0eb0ca98286e069d7d
https://doi.org/10.1063/5.0033820
https://doi.org/10.1063/5.0033820
Publikováno v:
Bulletin of the Lebedev Physics Institute. 45:291-294
Ab initio calculations were performed to obtain local energy extrema, including an effect of reagents, intermediates, and reaction products on the potential energy surface for the C9H7+O2 reaction, playing a significant role in oxidation of polycycli
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dda4283b939744288e2d89b5638560f3
https://doi.org/10.3103/s1068335618100019
https://doi.org/10.3103/s1068335618100019
Quantum-Chemical Calculations of the Primary Reactions of Thermal Decomposition of Cyclopentadienone
Publikováno v:
Combustion, Explosion, and Shock Waves. 54:9-15
The geometric structures, vibration frequencies, and energies of the reactants, products, and transition states in the decomposition of C5H4O were evaluated by quantum chemical calculations using the CCSD(T)-F12/vtz-f12B method. The calculated energy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9f7bbae3c64d1fe2c7a1e5bcf7191e8
https://doi.org/10.1134/s0010508218010021
https://doi.org/10.1134/s0010508218010021
Publikováno v:
Combustion and Flame. 183:181-193
Ab initio calculations of potential energy surfaces in conjunction with the RRKM-Master Equation theoretical approach have been employed to evaluate temperature- and pressure-dependent total and product specific rate constants and product branching r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7df8f1f02239a2ff5472b7d4500edde8
https://doi.org/10.1016/j.combustflame.2017.05.015
https://doi.org/10.1016/j.combustflame.2017.05.015
Autor:
Andrey A, Pershin, Anna R, Ghildina, Alex M, Mebel, Valeriy N, Azyazov, Paul A, Mikheyev, Michael C, Heaven
Publikováno v:
The Journal of chemical physics. 151(22)
Potential energy curves for all states arising from the interaction of He with the 3p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::d17100d3e6e8e67c2206cad3423f0223
https://pubmed.ncbi.nlm.nih.gov/31837673
https://pubmed.ncbi.nlm.nih.gov/31837673