Zobrazeno 1 - 10
of 25
pro vyhledávání: '"V. B. Luzhkov"'
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
Autor:
T. N. Yakushchenko, V. B. Luzhkov
Publikováno v:
Journal of Structural Chemistry. 31:24-28
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::49c82b0f7ae5d3f6070cba814f33ffcf
https://doi.org/10.1007/bf00752008
https://doi.org/10.1007/bf00752008
Autor:
V B, Luzhkov, N F, Surkov
Publikováno v:
Membranecell biology. 14(1)
The work presents a fast quantitative approach for estimating the orientations of hydrophilic and hydrophobic regions in the helical wheels of membrane-spanning alpha-helices of transmembrane proteins. The common hydropathy analysis provides an estim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::7b87788f71f2867a937e760f347ed89d
https://pubmed.ncbi.nlm.nih.gov/11051085
https://pubmed.ncbi.nlm.nih.gov/11051085