Andriy Kovalenko


  • PhD, Theoretical and Mathematical Physics, Lviv State University, Ukraine, 1993
  • MSc (with Honors), Physics (Semiconductor Physics), Lviv State University, Ukraine, 1985

Position Summary/ Research Interest:

Dr. Kovalenko is a leading, internationally recognized expert in theoretical and computational methods of modeling on multiple space and time scales, including statistical physics and electronic structure theory. His focus is development of theoretical methods capable of predicting the behaviour of nanosystems. He proposed the statistical-mechanical 3D molecular theory of solvation (a.k.a. 3D-RISM-KH), which bridges the gap between electronic structure, atomistic simulations, and system functioning. He self-consistently coupled 3D-RISM-KH with embedded/Kohn-Sham DFT in a multiscale description of electronic structure in solution. He coupled 3D-RISM-KH with molecular dynamics (MD) and coarse-grained dissipative particle dynamics (DPD) simulations for complex macro/supramolecular systems in solution. He developed molecular theories for electrochemistry of electrolyte solutions sorbed in nanoporous materials and mass transport of solutions in confined geometries. He applied these methods to predict the properties of various realistic nanosystems and processes: electronic and solvation structure and thermodynamics of complex molecular liquids, solutions, solid-liquid and liquid-liquid interfaces; supercapacitors and electrosorption cells; chemical reactions and nanocatalysis in solution; polymers melts and solutions; nanoparticle transport across liquid interfaces; self-assembly, conformational stability and aggregation of supramolecules and biomolecules in solution.


339 publications:

4 chapters in textbooks, 114 papers in peer-refereed international journals, 25 refereed proceedings, 33 invited talks, 58 contributed talks, and 105 posters.

1 patent (pending), 6 invention disclosures.

Representative Publications

  1. I. P. Omelyan and A. Kovalenko, Multiple time scale molecular dynamics for fluids with orientational degrees of freedom. I. Microcanonical ensemble, J. Chem. Phys., 135, 11410-9 (2011).
  2. A. Kovalenko and N. Blinov, Multiscale methods for nanochemistry and biophysics in solution, (invited), J. Molec. Liq,, (2011).
  3. S. R. Stoyanov, S. Gusarov and A. Kovalenko, Multiscale Modeling of the Adsorption Interaction between Bitumen Model Compounds and Zeolite Nanoparticles in Gas and Liquid Phase, (invited), in: Industrial Applications of Molecular Simulations, Taylor and Francis, (2011).
  4. B. S. Pujari, S. Gusarov, M. Brett, and A. Kovalenko, Single-side-hydrogenated graphene: Density functional theory predictions, Phys. Rev. B Rapid Communications, 84, 041402(R)-4 (2011).
  5. M. C. Stumpe, N. Blinov, D. Wishart, A.Kovalenko, V. S. Pande, Calculation of Local Water Densities in Biological Systems - A Comparison of Molecular Dynamics Simulations and the 3D-RISM-KH Molecular Theory of Solvation, J. Phys. Chem. B, 115, 205-406 (2011); Journal cover.
  6. T. Imai, N. Miyashita, Y. Sugita, A. Kovalenko, F. Hirata, and A. Kidera, Functionality Mapping on Internal Surfaces of Multidrug Transporter AcrB Based on Molecular Theory of Solvation: Implications for Drug Efflux Pathway, J. Phys. Chem. B, 115, 8288-8295 (2011), Journal cover.
  7. L. Laurentius, S. R. Stoyanov, S. Gusarov, A. Kovalenko, R. Du, G. Lopinski, and M. T. McDermott, Diazonium derived aryl films on gold nanoparticles: Evidence for a carbon-gold covalent bond, ACS Nano, 5, 4219-4227 (2011).
  8. A. Bergren, R. L. McCreery, S. R. Stoyanov, S. Gusarov, and A. Kovalenko, Electronic Characteristics and Charge Transport Mechanisms for Large Area Aromatic Molecular Junctions, J. Phys. Chem. C, 114, 15806-15815 (2010).
  9. T.Luchko, S.Gusarov, D.R.Roe, C.Simmerling, D.A.Case, J.Tuszynski, and A.Kovalenko, Three-dimensional molecular theory of solvation coupled with molecular dynamics in Amber, J. Chem. Theory Comput. 6, 607-624 (2010).
  10. T. Yamazaki, H. Fenniri, and A. Kovalenko, Structural Water Drives Self-assembly of Organic Rosette Nanotubes and Holds Host Atoms in the Channel, ChemPhysChem., 11, 361-367 (2010).
  11. J. Kaminski, S. Gusarov, T. Wesolowski, and A. Kovalenko, Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density, J. Phys. Chem. A, 114, 6082-6096 (2010).
  12. N. Yoshida, T. Imai, S. Phongphanphanee, A. Kovalenko, and F. Hirata, Molecular Recognition Studied by Statistical-Mechanical Integral-Equation Theory of Liquids, J. Phys. Chem. B Feature Article, 113, 873-886 (2009).
  13. T. Yamazaki and A. Kovalenko, Spatial Decomposition Analysis of the Thermodynamics of Cyclodextrin Complexation, J. Chem. Theory Comput., 5, 1723-1730 (2009).
  14. M. A. Summers, K. Tabunshchyk, A. Kovalenko, and M. J. Brett, Fabrication of 2D-3D photonic crystal heterostructures by glancing angle deposition, (invited), Photonics and Nanostructures - Fundamentals and Applications, 7, 76-84 (2009).
  15. M. Malvaldi, S. Bruzzone, C. Chiappe, S. Gusarov, and A. Kovalenko, Ab initio study of ionic liquids by KS-DFT/3D-RISM-KH theory, J. Phys. Chem. B, 113, 3536-3542 (2009).
  16. A. E. Kobryn and A. Kovalenko, Molecular theory of hydrodynamic boundary conditions in nanofluidics, J. Chem. Phys. 129, 134701-16 (2008).
  17. T. Yamazaki. N. Blinov, D. Wishart, and A. Kovalenko, Hydration Effects on the HET-s Prion and Amyloid-β Fibrillous Aggregates, Studied with 3D Molecular Theory of Solvation, Biophys. J. 95, 4540-4548 (2008).
  18. S. R. Stoyanov, S. Gusarov, S. M. Kuznicki, and A. Kovalenko, Theoretical Modeling of Surface Acidity of Zeolite Nanocatalysts for Heavy Oil Upgrading, J. Phys. Chem. C, 112, 6794-6810 (2008).
  19. A. Tanimura, A. Kovalenko, and F. Hirata, Structure of Electrolyte Solutions Sorbed in Carbon Nanospaces, Studied by the Replica RISM Theory, Langmuir, 23, 1507-1517 (2007).
  20. R. S. Johnson, T. Yamazaki, A. Kovalenko, and H. Fenniri, Molecular Basis for Water-Promoted Supramolecular Chirality Inversion in Helical Rosette Nanotubes, J. Am. Chem. Soc., 129, 5735-5743 (2007). Editor’s choice of Science Magazine, 316(5825), Iss. 04 May 2007. Highlighted by "Heart Cut", Am. Chem. Soc., 18 June 2007.
  21. P. Drabik, S. Gusarov, and A. Kovalenko, Microtubule Stability Studied by Three-dimensional Molecular Theory of Solvation, Biophys. J., 92, 394-403 (2007). Cover of the 15 January 2007 issue of the Biophysical Journal. Highlighted in Science Daily, 2 February 2007.
  22. S. Gusarov, T. Ziegler, and A. Kovalenko, Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package, J. Phys. Chem. A 110, 6083-6090 (2006).
  23. L. Livadaru and A. Kovalenko, Fundamental Mechanism of Translocation Across Liquid-like Membranes: Toward Control over Nanoparticle Behavior, Nano Letters, 6, 78-83 (2005).
  24. T. Imai, R. Hiraoka, A. Kovalenko, and F. Hirata, Water Molecules in a Protein Cavity Detected by a Statistical-Mechanical Theory, J. Am. Chem. Soc. Communications, 127, 15334-15335 (2005). Highlighted in Chemistry World, October 2005, Royal Soc. Chem.
  25. I. Omelyan, F. Hirata, and A. Kovalenko, Criticality of a liquid-vapor interface from an inhomogeneous integral equation theory, Physical Chemistry Chemical Physics, 7, 4132-4137 (2005).
  26. A. Kovalenko and F. Hirata, A molecular theory of liquid interfaces, Phys. Chem. Chem. Phys. 7, 1785-1793 (2005).
  27. A. Kovalenko, Molecular description of electrosorption in a nanoporous carbon electrode, J. Comput. Theor. Nanosci. 1, 398-411 (2004).
  28. L. Livadaru and A. Kovalenko, Molecular description of the collapse of hydrophobic polymer chains in water, J. Chem. Phys. Communications 121, 4449 (2004). Highlighted in Virtual J. Biol, Phys. Res. 8 (5), (2004).
  29. A. Kovalenko, Three-dimensional RISM theory for molecular liquids and solid-liquid interfaces, in: Molecular Theory of Solvation, F. Hirata (Ed.) Series: Understanding Chemical Reactivity, vol.24, P. G. Mezey (Ed.), (Kluwer Academic Publishers, Dordrecht, 2003, 360 p.) pp.169-275.
  30. Kovalenko and F. Hirata, Towards a molecular theory for the van der Waals-Maxwell description of fluid phase transitions, J. Theor. Comput. Chem. 1, 381-406 (2002).
  31. Y. Harano, T. Imai, A. Kovalenko, M. Kinoshita, and F. Hirata, Theoretical study for partial molar volume of amino acids and poly-peptides by the three-dimensional reference interaction site model, J. Chem. Phys. 114, 9506-9511 (2001).
  32. A. Kovalenko and F. Hirata, Potentials of mean force of simple ions in ambient aqueous solution. I: Three-dimensional reference interaction site model approach; II: Solvation structure from the three-dimensional reference interaction site model approach, and comparison with simulations, J. Chem. Phys. 112, 10391-10402; 10403-10417 (2000).
  33. A. Kovalenko and F. Hirata, Self-consistent description of a metal-water interface by the Kohn-Sham density functional theory and the three-dimensional reference interaction site model, J. Chem. Phys. 110, 10095-10112 (1999).
  34. A. Kovalenko and F. Hirata, Potential of Mean Force between Two Molecular Ions in a Polar Molecular Solvent: A Study by the Three-Dimensional Reference Interaction Site Model, J. Phys. Chem. B 103, 7942-7957 (1999).
  35. A. Kovalenko, Extended States of a Shallow Donor Located Near a Semiconductor-Insulator Interface, Internat. J. Quant. Chem. 66, 435-456 (1998).


Grants and Awards

  • NINT Project Leader:
    • "Theory, modeling, and simulations on multiple length scales", 2003-2006;
    • “Theory, modeling, and simulation on multiple scales for rational design of processes and devices for nanochemistry, nanoelectronics, nanomaterials, energy, and health applications”, 2006–2009;
    • Renewal 2009-2012;
  • NINT Project, Co-PI: “Hybrid Electrochemical Supercapacitors from Biochar and Rust”, 2011-2012;
  • NRC-nano Program, Co-PI: “Unification of Conventional and Molecular Microelectronics” by R. McCreery, A. Kovalenko, G. Lopinsky, M. McDermott, 2008-2012;
  • Theme Leader, Ballard, Automotive Fuel Cell Cooperation, and NRC National PEM Fuel Cell Technology Development Program: “Advanced PEMFC for Near Term Commercialization Products Industry” by R. McMillan et al, 2008-2013;
  • Theme Leader, Natural Resources Canada, Energy Research and Development, Clean Energy Fund R&D Project: “Advanced ORR cathodes using nano-scale non-carbon supported electrocatalysts for high temperature PEM Fuel Cells”, by V. Neburchilov et al, 2011-2012;
  • Alberta Prion Research Institute (APRI) Core Project, Co-PI: "An Integrated Approach to Characterize the Structure, Dynamics and Kinetics of Prions" by D. Wishart, L. Li, G. Lin, P. Lu, A. Kovalenko, J. Forman-Kay, 2006-2009; Phase II, 2009-2012;
  • PrioNet Proof-of-Principles Project, Co-Investigator: “Identification and Development of Novel Inhibitors of Prion Protein Conversion” by D. Wishart and A. Kovalenko, 2010-2011;
  • NSERC Individual Discovery Grants:
    • “Statistical-mechanical theory and modeling for assisted self-assembling integration of MEMS and NEMS”, 2005–2008;
    • Molecular modeling and rational design of supramolecule-assisted heterogeneous integration for MEMS and NEMS, 2009-2014;
  • Research Grants from the Centre for Oil Sands Innovation (COSI):
    • Co-PI: "Exploratory Synthesis and Modeling of New Bitumen Catalysts and Processes" by A. Kovalenko, S. Kuznicki, W. McCaffrey, 2006-2007;
    • Co-PI: "Selective Separation of Vanadium and Nickel Compounds from Bitumen" by M. Gray, S. Kuznicki, A. Kovalenko, J. Stryker, 2007-2009;
    • Project Leader: Multiscale Modeling of Catalysts for Bitumen Hydrotreatment by A. Kovalenko, S. Gusarov, S. Stoyanov, 2009-2012;
  • PI: Research Grant from the Japanese Ministry of Education and Science for “Scientific research in priority areas on nanochemistry at liquid-liquid interfaces”, 2001-2004;
  • PI: Research Grant from the National Autonomous University of Mexico, 1995-1996;
  • PI: Research Grants from the International Scientific Foundation, 1993, 1994-1995;
  • Co-Investigator: Research Grant from the Ukrainian State Committee for Science and Technology: "Selective semiconductor sensors" , 1993-1995;
  • Winner of the Soviet Union Physics Olympiads: High-School (1979, 1980), and University (1982–1984).

Reviewer for scientific journals

ACS Nano; Biophys. J.; Chem. Phys. Lett.; Condens. Matter. Phys.; J. Comput. Aided Molec. Design; J. Am. Chem. Soc.; J. Chem. Phys.; J. Chem. Theory Comput.; J. Comput. Chem.; J. Colloid Interface Sci.; J. Comput. Theor. Nanosci.; J. Molec. Liquids; J. Molec. Struct. Theochem; J. Phys. Chem.; Langmuir; Molec. Simul.; Nature Nanotechnology; Phys. Chem. Chem. Phys., PLOS Comput. Biology; Procedia Comput. Sci.; Proteins Struct. Func.; Soft Matter.

Andriy Kovalenko

Andriy Kovalenko

Phone: (780) 641-1716