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; and self-assembly, conformational stability, and aggregation of supramolecules and biomolecules in solution.
He has more than 339 publications, including four chapters in textbooks, 114 papers in peer-refereed international journals, 25 refereed proceedings, 33 invited talks, 58 contributed talks, and 105 posters. He also has patents and invention disclosures.