Zobrazeno 1 - 10
of 21
pro vyhledávání: '"A. D. Skitnevskaya"'
Autor:
Sergey A. Tikhonov, Andrey E. Sidorin, Alexander A. Ksenofontov, Denis Yu. Kosyanov, Ilya S. Samoilov, Anna D. Skitnevskaya, Alexander B. Trofimov, Elena V. Antina, Mikhail B. Berezin, Vitaliy I. Vovna
Publikováno v:
Physical Chemistry Chemical Physics. 25:5211-5225
This article shows a very satisfactory performance of the DFT Koopmans theorem analogue was demonstrated with respect to the energy intervals between the electronic levels of 4Me-BODIPY derivatives.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f4a856a1bb37ee0e50f6bd168a6fad28
https://doi.org/10.1039/d2cp04541a
https://doi.org/10.1039/d2cp04541a
Autor:
Jiaqi Zhou, Shaokui Jia, Anna D. Skitnevskaya, Enliang Wang, Theresa Hähnel, Emma K. Grigoricheva, Xiaorui Xue, Jian-Xing Li, Alexander I. Kuleff, Alexander Dorn, Xueguang Ren
Publikováno v:
The Journal of Physical Chemistry Letters. 13:4272-4279
Hydrogen bonds are ubiquitous in nature and of fundamental importance to the chemical and physical properties of molecular systems in the condensed phase. Nevertheless, our understanding of the structural and dynamical properties of hydrogen-bonded c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::186504337b5526a64bf8a1972874a900
https://doi.org/10.1021/acs.jpclett.2c00957
https://doi.org/10.1021/acs.jpclett.2c00957
Publikováno v:
The Journal of chemical physics. 157(17)
Vibronic interactions in the ground and two excited states of the imidazole radical cation, X2A″ (π−1), A2A′ (nσ−1), and B2A″ (π−1), and the associated nuclear dynamics were studied theoretically. The results were used to interpret the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11818569f79ebfe6e289f1c783f3b189
https://pubmed.ncbi.nlm.nih.gov/36347703
https://pubmed.ncbi.nlm.nih.gov/36347703
Autor:
Anna D. Skitnevskaya, Kirill Gokhberg, Alexander B. Trofimov, Emma K. Grigoricheva, Alexander I. Kuleff, Lorenz S. Cederbaum
Publikováno v:
J. Phys. Chem. Lett.
After ionization of an inner-valence electron of molecules, the resulting cation-radicals store substantial internal energy which, if sufficient, can trigger ejection of an additional electron in an Auger decay usually followed by molecule fragmentat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f417b78735f58a344b8c234943b1667
http://arxiv.org/abs/2210.10323
http://arxiv.org/abs/2210.10323
Autor:
D.M.P. Holland, Ivan Powis, Abdul Rahman Abid, Minna Patanen, Stephen T. Pratt, A. B. Trofimov, A. D. Skitnevskaya, E. V. Gromov, Antti Kivimäki, E. K. Grigoricheva
Publikováno v:
The Journal of Chemical Physics
Linearly polarized synchrotron radiation has been used to record polarization dependent valence shell photoelectron spectra of imidazole in the photon energy range 21–100 eV. These have allowed the photoelectron angular distributions, as characteri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b50d0e61f0978081f7e7ce6c77a01eaf
https://pubmed.ncbi.nlm.nih.gov/34364329
https://pubmed.ncbi.nlm.nih.gov/34364329
Publikováno v:
The Journal of chemical physics. 153(16)
Vibronic interactions in the pyridine radical cation ground state, 2A1, and its lowest excited states, 2A2 and 2B1, are studied theoretically. These states originate from the ionization out of the highest occupied orbitals of pyridine, 7a1 (nσ), 1a2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d55b993ab6f9e1ac0d99c5a91aed26fe
https://pubmed.ncbi.nlm.nih.gov/33138405
https://pubmed.ncbi.nlm.nih.gov/33138405
Autor:
Alexander Dorn, Kirill Gokhberg, Enliang Wang, Xueguang Ren, Alexander B. Trofimov, A. D. Skitnevskaya
Publikováno v:
Nature Physics. 14:1062-1066
Cell and gene damage caused by ionizing radiation has been studied for many years. It is accepted that DNA lesions (single- and double-strand breaks, for example) are induced by secondary species such as radicals, ions and the abundant low-energy sec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::37cdcc06bd71344bd1f1cff25adb89e5
https://doi.org/10.1038/s41567-018-0214-9
https://doi.org/10.1038/s41567-018-0214-9
Autor:
Boris A. Trofimov, Vladimir B. Orel, Vladimir B. Kobychev, Alexander S. Bobkov, Andrey A. Zubarev, A. D. Skitnevskaya, Nadezhda M. Vitkovskaya
Publikováno v:
Tetrahedron Letters. 58:92-96
A mechanism for the synthesis of divinyl sulfide via nucleophilic addition of the hydrogen sulfide anion to acetylene in the MOH (M = Na, K)/DMSO superbasic media has been studied using a quantum chemical approach. A comparative analysis of the conse
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bcd0566c3e119c9af545f74d78609309
https://doi.org/10.1016/j.tetlet.2016.11.108
https://doi.org/10.1016/j.tetlet.2016.11.108
Autor:
David M. P. Holland, John D. Bozek, Ivan Powis, Alexander B. Trofimov, Ayse T. Duran, A. D. Skitnevskaya, E. K. Grigoricheva, Christophe Nicolas
Publikováno v:
Journal of Chemical Physics
Valence photoelectron spectra and photoelectron angular distributions of trans-dichloroethene have been measured with vibrational resolution at photon energies between 19 eV and 90 eV. Calculations of photoelectron anisotropy parameters, β, and harm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b602e0b2496f5f7db42dfd662be83b78
https://doi.org/10.1063/5.0040049
https://doi.org/10.1063/5.0040049
Publikováno v:
Journal of Physics: Conference Series. 1847:012053
The multi-configuration time-dependent Hartree (MCTDH) method was applied to study nuclear dynamics following transitions to a manifold of vibronically coupled ground 2A1 and excited 2A2 and 2B1 states of the pyridine radical cation (PRC). These stat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a6c59362b4d1e4cba649733a981be48d
https://doi.org/10.1088/1742-6596/1847/1/012053
https://doi.org/10.1088/1742-6596/1847/1/012053