Zobrazeno 1 - 10
of 27
pro vyhledávání: '"V. A. LUZHKOV"'
Publikováno v:
Iindustrial Ecology. :28-33
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bdb116db9b3319bf7dccd97d913d6dc6
https://doi.org/10.52190/2073-2589_2022_3_28
https://doi.org/10.52190/2073-2589_2022_3_28
Publikováno v:
Issues of Risk Analysis. 18:40-51
The article presents the results of ecological risk management in the elimination of the consequences of hydrocarbon pollution at oil and gas facilities using the developed biosorbent based on hydrophobized peat and hydrocarbon-oxidizing microorganis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2cb7ca3929c64eb48166084ad4eb1fb9
https://doi.org/10.32686/1812-5220-2021-18-1-40-51
https://doi.org/10.32686/1812-5220-2021-18-1-40-51
Autor:
V. B. Luzhkov
Publikováno v:
Russian Journal of Physical Chemistry A. 94:908-913
The redox potentials of cyclic nitroxyl radicals have been calculated for the reaction pair R2N+=O/R2N–O• using density functional theory and the polarizable continuum solvent model. The calculations of the redox potentials have taken into accoun
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a528d93ef10e9999143c682624efc795
https://doi.org/10.1134/s0036024420050155
https://doi.org/10.1134/s0036024420050155
Autor:
V. B. Luzhkov
Publikováno v:
Russian Chemical Bulletin. 63:561-566
Using quantum chemical calculations, the first pK a values of dihydrofullerene C60H2 and test carbon compounds were determined in three solvents. The gas-phase free energies were calculated at the DFT/B3LYP/6-31G(d)//B3LYP/6-311++G(2d,p) level, while
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb92efb354742cb5d2ceeaedb01b864d
https://doi.org/10.1007/s11172-014-0473-2
https://doi.org/10.1007/s11172-014-0473-2
Publikováno v:
Russian Chemical Bulletin. 63:567-571
The absolute pKa values of the α-COOH, α-NH, and CH groups of the fullerene derivative l-Ala-C60H in water were calculated by quantum chemical methods. The gas phase basicities were calculated by the DFT method B3LYP/6-31G(d)//B3LYP/6-311++G(2d,p).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6ee47549ba1b8be340dcf7fe25a51657
https://doi.org/10.1007/s11172-014-0474-1
https://doi.org/10.1007/s11172-014-0474-1
Autor:
V. B. Krapivin, V. B. Luzhkov
Publikováno v:
IOP Conference Series: Materials Science and Engineering. 525:012033
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8af1107e9aaa20607a7731606b992d5f
https://doi.org/10.1088/1757-899x/525/1/012033
https://doi.org/10.1088/1757-899x/525/1/012033
Autor:
V. B. Luzhkov, T. Yu. Dolinina
Publikováno v:
Russian Chemical Bulletin. 61:1631-1634
The stereoselectivity of the formation of hybrid amino acid derivatives of fullerene (AADF) C60 was studied. The energies of the model addition reactions C60 + n C2H6 ⇆ Men-C60-Men(1) and C60 + n EtNC4H7Me ⇆ Etn-C60-(NC4H7Me)n (2) (n = 1–3) wer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7bb4c38af2b321105491d8399b3b646f
https://doi.org/10.1007/s11172-012-0218-z
https://doi.org/10.1007/s11172-012-0218-z
Publikováno v:
Russian Chemical Bulletin. 60:400-406
The Gibbs free energies of solvation (ΔG s) and the electronic structures of endohedral metallofullerenes M+@C60 (M+= Li+, K+) were calculated within the framework of the density functional theory and the polarizable continuum model. In water enviro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a583b01c8cb107017d4944232164e511
https://doi.org/10.1007/s11172-011-0063-5
https://doi.org/10.1007/s11172-011-0063-5
Autor:
V. B. Luzhkov
Publikováno v:
Russian Chemical Bulletin. 48:1219-1224
A Langevin continuum model is proposed for performing quantum-chemical calculations of the interaction energies of solute species with polar solvent. The electrostatic contribution is estimated in the framework of the dipole approximation using a Lan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::386cac1fd766933e37fea854e9634e96
https://doi.org/10.1007/bf02495280
https://doi.org/10.1007/bf02495280
Autor:
V. B. Luzhkov
Publikováno v:
The Journal of chemical physics. 132(19)
The "double-end" free-energy perturbation (DEFEP) expression, as the Taylor expansions show, presents an asymptotic solution for Bennett's acceptance ratio (BAR) method at large energy gaps. Iterative self-consistent calculations for solving the BAR
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a60ab2e2d91f0c9ce0cda114aae8d733
https://pubmed.ncbi.nlm.nih.gov/20499948
https://pubmed.ncbi.nlm.nih.gov/20499948