Zobrazeno 1 - 10
of 12
pro vyhledávání: '"N. N. Gorinchoy"'
Publikováno v:
Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry, Vol 4, Iss 1, Pp 123-128 (2009)
The present work is devoted to the theoretical study of the activation of the acetylene molecule coordinated in the [Pt(PPh3)2C2H2] complex. By means of DFT calculations it is shown that the geometrical and electronic characteristics of the C2H2 are
Externí odkaz:
https://doaj.org/article/88642b4270224310b77d3596a8b67aba
Publikováno v:
Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry, Vol 3, Iss 1, Pp 105-111 (2008)
The vibronic origin of instability of the symmetrical forms (D¥ h, C2h and C2v) of the hydrogen peroxide molecule H2O2 was revealed using ab initio calculations of the electronic structure and the adiabatic potential energy curves. The vibronic cons
Externí odkaz:
https://doaj.org/article/549db5755f32444eae70217a99d2e100
Autor:
N. N. Gorinchoy, I. Ya. Ogurtsov, A. Tihonovschi, I. Balan, I. B. Bersuker, A. Marenich, J.Boggs
Publikováno v:
Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry, Vol 3, Iss 1, Pp 94-104 (2008)
The electron-conformational (EC) method is employed to reveal the toxicophore and to predict aquatic toxicity quantitatively using as a training set a series of 51 compounds that have aquatic toxicity to fish. By performing conformational analysis (o
Externí odkaz:
https://doaj.org/article/753f5bfd34bc432690cdf08cdc88b769
Publikováno v:
Surface Engineering and Applied Electrochemistry. 54:481-497
The first part of the theoretical study devoted to the description of the kinetics and mechanism of the lipid peroxidation process involving the complexes of cytochrome c and cardiolipin with account for the effect of an antioxidant is presented. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a868fc7cee5b32b0ea806c1a2686362
https://doi.org/10.3103/s1068375518050058
https://doi.org/10.3103/s1068375518050058
Publikováno v:
IFMBE Proceedings ISBN: 9783030318659
It is represented the kinetic model of lipid peroxidation process take place in the lipid membranes owing to a peroxidase activity of the complexes of cytochrome c and cardiolipine. The theoretical description of the studied kinetics includes two pat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::83294c3928ec943e2e221561a1a64a07
https://doi.org/10.1007/978-3-030-31866-6_100
https://doi.org/10.1007/978-3-030-31866-6_100
Publikováno v:
SPIE Proceedings.
In this paper the simulation of nonlinear electron dynamics in the metal-carbon tetramer nanocluster was carried out using the modified approach in a framework of jellium model. The model Hamiltonian includes the terms accounting the action of extern
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::11463b2831b18a39dcdd0ac210d1e2af
https://doi.org/10.1117/12.2243157
https://doi.org/10.1117/12.2243157
Publikováno v:
Journal of Physics: Conference Series. 1148:012005
We extended the procedure of pseudo Jahn-Teller effect (PJTE) analysis of the origin of instability of molecular high-symmetry configuration to relatively large organic compounds containing several ring-structures by exploring two types of possible d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::db339fff3cd18706af7a51bfdc5631fd
https://doi.org/10.1088/1742-6596/1148/1/012005
https://doi.org/10.1088/1742-6596/1148/1/012005
Publikováno v:
Surface Engineering and Applied Electrochemistry. 46:600-604
The localized properties of electron in the nanocluster with two redox centers were studied using of the semi-classical approach. In this consideration nanocluster interacts with an external electromagnetic field. It is shown, that the external elect
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb3ba3228ae29fa434285926a9e889ee
https://doi.org/10.3103/s1068375510060104
https://doi.org/10.3103/s1068375510060104
Autor:
I B Bersuker, N N Gorinchoy
Publikováno v:
Journal of Physics: Conference Series. 833:012010
We show that the pseudo Jahn-Teller effect (PJTE) is instrumental in predicting and rationalizing structural changes in chemical transformations of two-dimensional (2D) molecular systems by means of analyzing the symmetries and electron occupation of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67ae895bbdfb16d4a09e0ba057c16166
https://doi.org/10.1088/1742-6596/833/1/012010
https://doi.org/10.1088/1742-6596/833/1/012010
Publikováno v:
International Journal of Quantum Chemistry. 30:509-541
The modern version of the process of removing redundant variables in an MCSCF optimization problem is studied on the basis of the manifold theory. It is shown that there exists a simple parametrization of the MCSCF orbital manifold that is convenient
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e2f82e073068d5735d469d13eb44d151
https://doi.org/10.1002/qua.560300406
https://doi.org/10.1002/qua.560300406