Search Results - "Zhikol, O. A"

Theoretical Study of Adsorption of Sarin and Soman on Tetrahedral Edge Clay Mineral Fragments by Michalkova, A, Martinez, J, Zhikol, O. A, Gorb, L, Shishkin, O. V, Leszczynska, D, Leszczynski, J

“…This study provides details of the structure and interactions of Sarin and Soman with edge tetrahedral fragments of clay minerals. The adsorption mechanism of…”
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Electron invariants and excited state structural analysis for electronic transitions within CIS, RPA, and TDDFT models by Luzanov, A. V., Zhikol, O. A.

“…We revisit the interpretative scheme (Luzanov et al., Theor Exp Chem 1974, 10, 354) of singly excited configuration interaction (CIS) model given earlier at…”
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Adsorption of Sarin and Soman on Dickite:  An ab Initio ONIOM Study by Michalkova, A, Gorb, L, Ilchenko, M, Zhikol, O. A, Shishkin, O. V, Leszczynski, J

“…The adsorption of sarin (GB), isopropyl methylphosphonofluoridate (C4H10FO2P), and soman (GD), 3,3-dimethyl-2-butyl methylphosphonoflouridate (C7H16FO2P), on…”
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Non-flipping 13C spins near an NV center in diamond: hyperfine and spatial characteristics by density functional theory simulation of the C510[NV]H252 cluster by Nizovtsev, A P, Kilin, S Ya, Pushkarchuk, A L, Pushkarchuk, V A, Kuten, S A, Zhikol, O A, Schmitt, S, Unden, T, Jelezko, F

“…Single NV centers in diamond coupled by hyperfine interaction (hfi) to neighboring 13C nuclear spins are now widely used in emerging quantum technologies as…”
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Collectivity, shell openness indices, and complexity measures of multiconfigurational states: Computations within full CI scheme by Luzanov, A. V., Zhikol, O. A.

“…It is shown that the multiconfigurational character of the N‐electron wave function can be treated by a new quantitative index, N κeff, computed as a special…”
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Conformational Analysis of Canonical 2-Deoxyribonucleotides. 2. Purine Nucleotides by Shishkin, Oleg V., Gorb, Leonid, Zhikol, Oleg A., Leszczynski, Jerzy

“…The molecular structure of different conformers of isolated canonical purine 2′-deoxyribonu- cleotides 2-deoxyadenosine-5′-phosphate (pdA) and…”
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Conformational Analysis of Canonical 2-Deoxyribonucleotides. 1. Pyrimidine Nucleotides by Shishkin, Oleg V., Gorb, Leonid, Zhikol, Oleg A., Leszczynski, Jerzy

“…The molecular structure and relative stability of north and south conformers of 2′-deoxyribonucleotides containing pyrimidine nucleic acid bases…”
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Non-nuclear attractors on Si–Si bond in quantum-chemical modeling as basis set inadequacy by Zhikol, O.A, Oshkalo, A.F, Shishkin, O.V, Prezhdo, O.V

“…Electron density distribution in disilane molecule computed using several methods (Hartree–Fock, Møller–Plesset perturbation theory, density functional theory,…”
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Theoretical study of adsorption of methyl tert-butyl ether on broken clay minerals surfaces by Michalkova, A., Johnson, L. D., Gorb, L., Zhikol, O. A., Shishkin, O. V., Leszczynski, J.

“…The interactions between methyl tert‐butyl ether (MTBE) and differently defected tetrahedral and octahedral fragments of clay minerals containing Si4+, Al3+,…”
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Theoretical study of adsorption of methyl tert-butyl ether on the substituted tetrahedral surface of dickite by Michalkova, A., Gorb, L., Zhikol, O. A., Leszczynski, J.

“…The adsorption of methyl tert‐butyl ether (MTBE) on the substituted tetrahedral surface of dickite has been studied using the n‐layered integrated molecular…”
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Non-flipping 13C spins in NV diamond: Hyperfine and Spatial Characteristics by DFT Simulation of the C510[NV]H252 Cluster by Nizovtsev, A. P, Kilin, S. Ya, Pushkarchuk, A. L, Pushkarchuk, V. A, Kuten, S. A, Zhikol, O. A, Schmitt, S, Unden, T, Jelezko, F

“…Single NV centers in diamond coupled by hyperfine interaction to neighboring 13C nuclear spins are now widely used in the emerging quantum technologies as…”
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Non-flipping 13 C spins near an NV center in diamond: hyperfine and spatial characteristics by density functional theory simulation of the C 510 [NV]H 252 cluster by Nizovtsev, A P, Kilin, S Ya, Pushkarchuk, A L, Pushkarchuk, V A, Kuten, S A, Zhikol, O A, Schmitt, S, Unden, T, Jelezko, F

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The nature of bathochromic shift in the solvated chloranilic acid: A quantum chemical approach by Blank, T.A., Ostras', K.S., Shishkin, O.V., Zhikol, O.A., Palamarchuk, G.V., Eksperiandova, L.P.

“…The limitations of author's modification of the well-known method for determination of water content in organic solvents with chloranilic acid (CAA) [Anal…”
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Effect of doping on the ground-state spin of stacked organometallic ferromagnets by Cheranovskii, V. O., Ezerskaya, E. V., Zhikol, O. A., Kinal, A., Pamuk, H. O.

“…The effective Hamiltonians that describe the low‐lying energy states of some stacked organometallic ferromagnets with dopants have been derived. It is shown…”
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Electron density distribution in stacked benzene dimers: a new approach towards the estimation of stacking interaction energies by Zhikol, Oleg A, Shishkin, Oleg V, Lyssenko, Konstantin A, Leszczynski, Jerzy

“…The potential energy surface for the benzene dimer in stacked conformations (84 points calculated) was computed at the MP2(FC)6-31+G(2d,2p) level of theory…”
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Taking into account nonselective absorption of light in atomic absorption analysis by Grebenyuk, N. N., Zhikol, O. A., Blank, A. B.

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