• 2671 Citations
  • 27 h-Index
1974 …2020

Research output per year

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Research Output

17 Citations (Scopus)

Generation of random rotations of polyatomic molecules using the gibbs vector

Bandura, A. V., Vinogradova, G. B. & Novoselov, N. P., 1 Jan 1987, In : Journal of Structural Chemistry. 28, 1, p. 134-135 2 p.

Research output


Two-particle-shift Monte-Carlo method for simulating the composition of solvated complexes

Bandura, A. B., Vinogradova, G. B. & Novoselov, N. P., 1 Mar 1988, In : Theoretical and Experimental Chemistry. 24, 2, p. 213-216 4 p.

Research output

1 Citation (Scopus)


Novoselov, N. P., Bandura, A. V., Tret'yak, V. M., Sashina, E. S. & Khanin, V. A., 1998, In : Russian Journal of Physical Chemistry A. 72, 7, p. 1078-1083

Research output

Computer simulation of the mechanism of interaction between cellobiose and organic solvents

Novoselov, N. P., Bandura, A. V., Tret'yak, V. M., Sashina, E. S. & Khanin, V. A., 1 Dec 1998, In : Zhurnal Fizicheskoi Khimii. 72, 7, p. 1207-1212 6 p.

Research output

7 Citations (Scopus)

Interaction of cellulose fragments with tertiary N-oxides and water

Khanin, V. A., Bandura, A. V. & Novoselov, N. P., 1 Dec 2000, In : Russian Journal of General Chemistry. 70, 3, p. 473-479 7 p.

Research output

3 Citations (Scopus)
171 Citations (Scopus)

High Temperature Microelectrophoresis Studies of the Rutile/Aqueous Solution Interface

Fedkin, M. V., Zhou, X. Y., Kubicki, J. D., Bandura, A. V., Lvov, S. N., Machesky, M. L. & Wesolowski, D. J., 2003, In : Langmuir. 19, 9, p. 3797-3804

Research output

52 Citations (Scopus)

Adsorption of water on the TiO 2 (rutile) (110) surface: A comparison of periodic and embedded cluster calculations

Bandura, A. V., Sykes, D. G., Shapovalov, V., Troung, T. N., Kubicki, J. D. & Evarestov, R. A., 10 Jun 2004, In : Journal of Physical Chemistry B. 108, 23, p. 7844-7853 10 p.

Research output

118 Citations (Scopus)

Electric double layer at the rutile (110) surface. 1. Structure of surfaces and interfacial water from molecular dynamics by use of ab initio potentials

Předota, M., Bandura, A. V., Cummings, P. T., Kubicki, J. D., Wesolowski, D. J., Chialvo, A. A. & Machesky, M. L., 12 Aug 2004, In : Journal of Physical Chemistry B. 108, 32, p. 12049-12060 12 p.

Research output

237 Citations (Scopus)

Ion adsorption at the rutile-water interface: Linking molecular and macroscopic properties

Zhang, Z., Fenter, P., Cheng, L., Sturchio, N. C., Bedzyk, M. J., Předota, M., Bandura, A., Kubicki, J. D., Lvov, S. N., Cummings, P. T., Chialvo, A. A., Ridley, M. K., Bénézeth, P., Anovitz, L., Palmer, D. A., Machesky, M. L. & Wesolowski, D. J., 8 Jun 2004, In : Langmuir. 20, 12, p. 4954-4969 16 p.

Research output

253 Citations (Scopus)
13 Citations (Scopus)

DFT LCAO and plane wave calculations of SrZrO3

Evarestov, R. A., Bandura, A. V., Alexandrov, V. E. & Kotomin, E. A., 1 Feb 2005, In : Physica Status Solidi (B) Basic Research. 242, 2

Research output

27 Citations (Scopus)
9 Citations (Scopus)
37 Citations (Scopus)
23 Citations (Scopus)
24 Citations (Scopus)

Structure of hydrated Zn2+ at the rutile TiO2 (110)-aqueous solution interface: Comparison of X-ray standing wave, X-ray absorption spectroscopy, and density functional theory results

Zhang, Z., Fenter, P., Kelly, S. D., Catalano, J. G., Bandura, A. V., Kubicki, J. D., Sofo, J. O., Wesolowski, D. J., Machesky, M. L., Sturchio, N. C. & Bedzyk, M. J., 15 Aug 2006, In : Geochimica et Cosmochimica Acta. 70, 16, p. 4039-4056 18 p.

Research output

46 Citations (Scopus)
66 Citations (Scopus)


Evarestov, R. A., Bandura, A. V. & Blokhin, E. N., 2007, In : Journal of Physics: Conference Series. 93, 1

Research output

Open Access
21 Citations (Scopus)

A first-principles DFT study of un bulk and (001) surface: Comparative LCAO and PW calculations

Evarestov, R. A., Bandura, A. V., Losev, M. V., Kotomin, E. A., Zhukovskii, Y. F. & Bocharov, D., 1 Oct 2008, In : Journal of Computational Chemistry. 29, 13, p. 2079-2087 9 p.

Research output

33 Citations (Scopus)
8 Citations (Scopus)
71 Citations (Scopus)

Surface protonation at the rutile (110) interface: Explicit incorporation of solvation structure within the refined MUSIC model framework

Machesky, M. L., Předota, M., Wesolowski, D. J., Vlcek, L., Cummings, P. T., Rosenqvist, J., Ridley, M. K., Kubicki, J. D., Bandura, A. V., Kumar, N. & Sofo, J. O., 4 Nov 2008, In : Langmuir. 24, 21, p. 12331-12339 9 p.

Research output

73 Citations (Scopus)
13 Citations (Scopus)

First principles calculations of oxygen adsorption on the UN(0 0 1) surface

Zhukovskii, Y. F., Bocharov, D., Kotomin, E. A., Evarestov, R. A. & Bandura, A. V., 1 Jan 2009, In : Surface Science. 603, 1, p. 50-53 4 p.

Research output

16 Citations (Scopus)
64 Citations (Scopus)

Hydrogen bonds and vibrations of water on (110) rutile

Kumar, N., Neogi, S., Kent, P. R. C., Bandura, A. V., Kubicki, J. D., Wesolowski, D. J., Cole, D. & Sofo, J. O., 6 Aug 2009, In : Journal of Physical Chemistry C. 113, 31, p. 13732-13740 9 p.

Research output

67 Citations (Scopus)
10 Citations (Scopus)