Výsledky vyhledávání - "K. S. Davydov"

Peculiarities of the electronic spectra of the hydronium ion and 1(H3O+-nH2O) (n = 1–3, 5, 6) small clusters

Autor: Yu. V. Zaika, K. S. Davydov, A. N. Kazaeva, G. I. Kobzev, D. G. Urvaev

Publikováno v: Russian Journal of Physical Chemistry B. 9:201-210

The SA-MCSCF/6–311G** method is used to construct and analyze the potential energy surface of the ground and excited states of the first eleven excited states for the reaction of formation of the hydronium ion. Density functional theory (DFT) in co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1ff7ec8805c58d8b0c8971012c82d9dc
https://doi.org/10.1134/s1990793115020128

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Generation of reactive oxygen species under singlet oxygen photosensitivity by chlorophyll and its analogs

Autor: K. S. Davydov, G. I. Kobzev, A. V. Lobanov, G. G. Komissarov

Publikováno v: Russian Journal of Physical Chemistry B. 8:277-283

The kinetic and photochemical parameters of the generation of reactive oxygen species, including singlet oxygen photosensitized by chlorophyll and its analogs on the basis of magnesium complexes of tetrapyrroles, are determined. It is shown that the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b9dc6932dc5523d6f51f47e28c90b3b9
https://doi.org/10.1134/s1990793114030221

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Effect of histidine on the sensitized generation of singlet oxygen in the complexes with chlorophyll

Autor: K. S. Davydov, A. V. Lobanov, G. I. Kobzev

Publikováno v: Russian Chemical Bulletin. 62:1442-1449

The energies of the intermolecular interactions of an O2 molecule in the ground and excited states with the electron-excited and non-excited model complexes of chlorophyll were calculated using the DFT, CASSCF, SA-CASSCF, MCQDPT2, and XMCQDPT2 method

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c9fdaf4d7409a1fe51c37ee39789b61b
https://doi.org/10.1007/s11172-013-0207-x

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Spin-orbit coupling effects in the gas-phase reaction Se + O2

Autor: Yu. V. Zaika, G. I. Kobzev, D. G. Urvaev, K. S. Davydov

Publikováno v: Russian Journal of Inorganic Chemistry. 57:1470-1483

The potential energy surface sections of the ground and excited states of the SeOO (Cs) superoxo complex have been constructed on the basis of spin-orbit coupling calculations. The activation barriers to the forward and reverse reactions—superoxide

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2d87b1bf5f18a4ed13bb20516399e0dc
https://doi.org/10.1134/s0036023612060150

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A quantum chemical study of photochemical processes in the reaction Se + O2 → SeO2 with allowance for the spin orbit interaction

Autor: K. S. Davydov, Yu. V. Zaika, D. G. Urvaev, G. I. Kobzev

Publikováno v: Journal of Structural Chemistry. 53:12-27

DFT, SA-MCSCF, and MRMP/MCQDPT2 methods in the 6-311++G(2d) basis set are employed to consider the features of the formation reaction of key intermediates (SeOO, Se(O2)) and photochemical dissociation of selenium dioxide with the formation of singlet

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1058e70f95382dd92c06d8b46b7fee41
https://doi.org/10.1134/s0022476612010027

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