Zobrazeno 1 - 10 of 99 pro vyhledávání: '"A. L. Egorov"'
3
Molecular structure and IR spectra of butyl nitrates
Autor: Grigory M. Khrapkovsky, Daniil L. Egorov
Publikováno v: Butlerov Communications. 64:88-95
The article is devoted to the description of using of two density functional methods B3LYP/6-31+G(2df, p) and wB97X/Def2TZVPP, the geometric parameters and vibration frequencies of the CONO2 group, as well as the enthalpy of formation and dissociatio
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c951c26b44cfe6c7bd64e3434709c02a
https://doi.org/10.37952/roi-jbc-01/20-64-11-88
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5
Transition state structure of the reaction of homolytic dissociation of the C-N bond and competition between dif erent mechanisms of the primary act of gas-phase monomolecular decomposition of nitrobenzene
Autor: G. M. Khrapkovskii, A. G. Shamov, D. L. Egorov, Denis V. Chachkov, E. V. Nikolaeva
Publikováno v: Russian Chemical Bulletin. 68:1510-1519
Various mechanisms of the primary act of gas-phase monomolecular thermal decomposition of nitrobenzene were studied theoretically. The following reactions were considered: radical decomposition with dissociation of the C-N bond, nitro-nitrite rearran
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f2df721152217034554c6f13bddcec43
https://doi.org/10.1007/s11172-019-2585-1
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6
Studying the Efficiency of the Parallel Algorithm for Solving the Eigenvalue Problem Implemented in the LUCKY-A Computer Code
Autor: K. F. Raskach, A. V. Moryakov, A. L. Egorov
Publikováno v: Physics of Atomic Nuclei. 81:1199-1203
The efficiency of a parallel algorithm for solving the eigenvalue problem implemented in the LUCKY-A computer code is studied. The parallel algorithm is developed for application on supercomputers using the MPI standard of data exchange between paral
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::befbddd27edf0833d867c0f36dae3844
https://doi.org/10.1134/s1063778818080069
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7
Molecular structure, enthalpies of formation and dissociation energies of the O – N bond for a number of aliphatic nitrates and nitrites
Autor: G M Khrapkovskii, D L Egorov
Publikováno v: Journal of Physics: Conference Series. 2052:012010
The optimal conformations of nitrates and nitrites of aliphatic alcohols C1-C4, as well as radicals formed during homolytic cleavage of O-NO2 and O-NO bonds were determined using the multistep (composite) method G4, as well as a large number of diffe
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1e193abf14458128301878c69dc0f137
https://doi.org/10.1088/1742-6596/2052/1/012010
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8
Alternative mechanisms of the primary act of gas-phase monomolecular thermal decomposition of N-methyl-N’-methoxydiazene-N-oxide according to the data of quantum chemical calculations
Autor: D. L. Egorov, E. V. Nikolaeva, G. M. Khrapkovskii, I V Aristov, A. G. Shamov
Publikováno v: Journal of Physics: Conference Series. 2052:012030
The mechanisms of the primary act of thermal decomposition of the simplest representative of the series of alkoxy-NNO-azoxy compounds – N-methyl-N’-methoxydiazene-N- oxide are studied using quantum-chemical density functional methods PBE, B3LYP,
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::391e28f023378f8617f7d37a231b70f7
https://doi.org/10.1088/1742-6596/2052/1/012030
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9
Energy barriers to gas-phase unimolecular decomposition of trinitrotoluenes
Autor: G. M. Khrapkovskii, Denis V. Chachkov, A. G. Shamov, D. L. Egorov, E. V. Nikolaeva
Publikováno v: Russian Journal of Organic Chemistry. 53:999-1011
Alternative versions of gas-phase unimolecular decomposition of six isomeric trinitrotoluenes, in particular homolytic dissociation of Carom–NO2 and Carom–CH3 bonds, nitro–nitrite rearrangement, intramolecular hydrogen transfer from the methyl
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::77108f6e2ad542f96cff69606139f6b8
https://doi.org/10.1134/s1070428017070077
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10
Energy barriers to gas-phase unimolecular decomposition of mono- and dinitrotoluenes
Autor: G. M. Khrapkovskii, Denis V. Chachkov, D. L. Egorov, E. V. Nikolaeva, A. G. Shamov
Publikováno v: Russian Journal of Organic Chemistry. 52:791-805
Alternative paths of gas-phase unimolecular decomposition of three nitrotoluenes and six dinitrotoluenes, in particular homolytic dissociation of the C–N bond, nitro–nitrite rearrangement, intramolecular hydrogen transfer from the methyl to nitro
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f4f7a8dcca6dc14316082bb7ba8875a0
https://doi.org/10.1134/s1070428016060063
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