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Andriy Kovalenko

Andriy Kovalenko

D-Index & Metrics

Chemistry

D-Index
54
Citations
10024
World Ranking
12650
National Ranking
344

Overview

Andriy Kovalenko is affiliated with the University of Alberta in Canada and has a research focus primarily in the fields of Chemistry and Physics and Astronomy. Their work spans several specialized areas, including Atomic and Molecular Physics, and Optics, Organic Chemistry, Physical and Theoretical Chemistry, Molecular Biology, and Fluid Flow and Transfer Processes.

The scientist has contributed to topics such as Spectroscopy and Quantum Chemical Studies, Free Radicals and Antioxidants, Thermodynamic Properties of Mixtures, Advanced Chemical Physics Studies, Photochemistry and Electron Transfer Studies, Protein Structure and Dynamics, and Computational Drug Discovery Methods.

Kovalenko's publication record includes frequent contributions to renowned venues, notably the Journal of Molecular Liquids, the Journal of Molecular Modeling, PLoS ONE, the International Journal of Molecular Sciences, and The Journal of Physical Chemistry B.

Recent papers authored or coauthored by Kovalenko include:

  • Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory, 2021, International Journal of Molecular Sciences
  • Application of the Approximate 3D-Reference Interaction Site Model (RISM) Molecular Solvation Theory to Acetonitrile as Solvent, 2020, The Journal of Physical Chemistry B
  • Substance P analogs devoid of key residues fail to activate human mast cells via MRGPRX2, 2023, Frontiers in Immunology
  • Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?, 2021, Journal of Computer-Aided Molecular Design
  • Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts, 2020, Journal of Molecular Modeling

Collaborations have been a consistent part of Kovalenko's research, with frequent coauthorship alongside Dipankar Roy, David S. Wishart, Devjyoti Dutta, Vladimir Neburchilov, and Shammy Raj.

Best Publications

  • Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model

    Andriy Kovalenko;Fumio Hirata

  • Three-dimensional density profiles of water in contact with a solute of arbitrary shape: a RISM approach

    Andriy Kovalenko;Fumio Hirata

  • Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach

    Andriy Kovalenko;Fumio Hirata

  • Solution of three-dimensional reference interaction site model and hypernetted chain equations for simple point charge water by modified method of direct inversion in iterative subspace

    Andriy Kovalenko;Seiichiro Ten-no;Fumio Hirata

  • Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber

    Tyler Luchko;Sergey Gusarov;Daniel R. Roe;Carlos Simmerling

  • Coarse-grained molecular simulation of diffusion and reaction kinetics in a crowded virtual cytoplasm.

    Douglas Ridgway;Gordon Broderick;Ana Lopez-Campistrous;Melania Ru’aini

  • Diazonium-derived aryl films on gold nanoparticles: evidence for a carbon-gold covalent bond.

    Lars Laurentius;Stanislav R Stoyanov;Sergey Gusarov;Andriy Kovalenko;Andriy Kovalenko

  • Potential of Mean Force between Two Molecular Ions in a Polar Molecular Solvent: A Study by the Three-Dimensional Reference Interaction Site Model

    Andriy Kovalenko† and;Fumio Hirata

  • Molecular Basis for Water-Promoted Supramolecular Chirality Inversion in Helical Rosette Nanotubes

    Ross S Johnson;Takeshi Yamazaki;Andriy Kovalenko;Hicham Fenniri

  • A theoretical analysis on hydration thermodynamics of proteins

    Takashi Imai;Yuichi Harano;Masahiro Kinoshita;Andriy Kovalenko

  • Hydration free energy of hydrophobic solutes studied by a reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method

    Andriy Kovalenko;Fumio Hirata

  • Water molecules in a protein cavity detected by a statistical-mechanical theory.

    Takashi Imai;Ryusuke Hiraoka;and Andriy Kovalenko;Fumio Hirata

  • Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the three-dimensional reference interaction site model approach, and comparison with simulations

    Andriy Kovalenko;Fumio Hirata

  • Helical rosette nanotubes with tunable stability and hierarchy.

    Jesus G. Moralez;Jose Raez;Takeshi Yamazaki;R. Kishan Motkuri

  • An MM/3D-RISM approach for ligand binding affinities.

    Samuel Genheden;Tyler Luchko;Sergey Gusarov;Andriy Kovalenko

  • Structure of tert-Butyl Alcohol−Water Mixtures Studied by the RISM Theory

    Koji Yoshida;Toshio Yamaguchi;Andriy Kovalenko;Fumio Hirata

  • Ligand Mapping on Protein Surfaces by the 3D-RISM Theory: Toward Computational Fragment-Based Drug Design

    Takashi Imai;Koji Oda;Andriy Kovalenko;Fumio Hirata

  • Solvation thermodynamics of protein studied by the 3D-RISM theory

    Takashi Imai;Andriy Kovalenko;Fumio Hirata

  • Density Functional Theory Investigation of the Contributions of π–π Stacking and Hydrogen-Bonding Interactions to the Aggregation of Model Asphaltene Compounds

    Leonardo M. da Costa;Leonardo M. da Costa;Stanislav R. Stoyanov;Sergey Gusarov;Xiaoli Tan

  • Plant biomass recalcitrance: effect of hemicellulose composition on nanoscale forces that control cell wall strength.

    Rodrigo L. Silveira;Rodrigo L. Silveira;Stanislav R. Stoyanov;Stanislav R. Stoyanov;Sergey Gusarov;Munir S. Skaf

  • Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution

    Hirofumi Sato;Andriy Kovalenko;Fumio Hirata

  • Molecular recognition in biomolecules studied by statistical-mechanical integral-equation theory of liquids.

    Norio Yoshida;Takashi Imai;Saree Phongphanphanee;Andriy Kovalenko

Frequent Co-Authors

Fumio Hirata
Fumio Hirata Toyota Motor Corporation (Japan)
David S. Wishart
David S. Wishart University of Alberta
Hicham Fenniri
Hicham Fenniri Northeastern University
Michael J. Brett
Michael J. Brett University of Alberta
Masahiro Kinoshita
Masahiro Kinoshita Kyoto University
David A. Case
David A. Case Rutgers, The State University of New Jersey
Richard L. McCreery
Richard L. McCreery University of Alberta
Neil R. Cashman
Neil R. Cashman University of British Columbia
Murray R. Gray
Murray R. Gray University of Alberta
Christian Detellier
Christian Detellier University of Ottawa

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