| Influence of the structure of carbon onions on their electrochemical performance in supercapacitor electrodes JK McDonough, AI Frolov, V Presser, J Niu, CH Miller, T Ubieto, ... Carbon 50 (9), 3298-3309, 2012 | 281 | 2012 |
| Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction DS Palmer, AI Frolov, EL Ratkova, MV Fedorov Journal of Physics: Condensed Matter 22 (49), 492101, 2010 | 165 | 2010 |
| Therapeutic potential of foldamers: from chemical biology tools to drug candidates? R Gopalakrishnan, AI Frolov, L Knerr, WJ Drury III, E Valeur Journal of Medicinal Chemistry 59 (21), 9599-9621, 2016 | 157 | 2016 |
| Electrode screening by ionic liquids RM Lynden-Bell, AI Frolov, MV Fedorov Physical Chemistry Chemical Physics 14 (8), 2693-2701, 2012 | 143 | 2012 |
| Molecular-scale insights into the mechanisms of ionic liquids interactions with carbon nanotubes AI Frolov, K Kirchner, T Kirchner, MV Fedorov Faraday Discussions 154, 235-247, 2012 | 94 | 2012 |
| Hydration thermodynamics using the reference interaction site model: Speed or accuracy? AI Frolov, EL Ratkova, DS Palmer, MV Fedorov The Journal of Physical Chemistry B 115 (19), 6011-6022, 2011 | 71 | 2011 |
| Ion interactions with the carbon nanotube surface in aqueous solutions: Understanding the molecular mechanisms AI Frolov, AG Rozhin, MV Fedorov ChemPhysChem 11 (12), 2612-2616, 2010 | 53 | 2010 |
| Toward a universal model to calculate the solvation thermodynamics of druglike molecules: The importance of new experimental databases DS Palmer, AI Frolov, EL Ratkova, MV Fedorov Molecular pharmaceutics 8 (4), 1423-1429, 2011 | 42 | 2011 |
| Prediction of cosolvent effect on solvation free energies and solubilities of organic compounds in supercritical carbon dioxide based on fully atomistic molecular simulations AI Frolov, MG Kiselev The Journal of Physical Chemistry B 118 (40), 11769-11780, 2014 | 41 | 2014 |
| Molecular mechanisms of salt effects on carbon nanotube dispersions in an organic solvent (N-methyl-2-pyrrolidone) AI Frolov, RN Arif, M Kolar, AO Romanova, MV Fedorov, AG Rozhin Chemical science 3 (2), 541-548, 2012 | 37 | 2012 |
| Accurate calculation of solvation free energies in supercritical fluids by fully atomistic simulations: Probing the theory of solutions in energy representation AI Frolov Journal of chemical theory and computation 11 (5), 2245-2256, 2015 | 31 | 2015 |
| Adapting free energy perturbation simulations for large macrocyclic ligands: how to dissect contributions from direct binding and free ligand flexibility K Wallraven, FL Holmelin, A Glas, S Hennig, AI Frolov, TN Grossmann Chemical science 11 (8), 2269-2276, 2020 | 29 | 2020 |
| The study of correlations between hydrogen bonding characteristics in liquid, sub-and supercritical methanol. Molecular dynamics simulations and Raman spectroscopy analysis A Idrissi, RD Oparin, SP Krishtal, SV Krupin, EA Vorobiev, AI Frolov, ... Faraday discussions 167, 551-566, 2013 | 19 | 2013 |
| Salting out in organic solvents: a new route to carbon nanotube bundle engineering MV Fedorov, RN Arif, AI Frolov, M Kolar, AO Romanova, AG Rozhin Physical Chemistry Chemical Physics 13 (27), 12399-12402, 2011 | 19 | 2011 |
| Assessment of the Spatial Distribution in Sub- and Supercritical CO2 Using the Nearest Neighbor Approach: A Molecular Dynamics Analysis A Idrissi, I Vyalov, P Damay, A Frolov, R Oparin, M Kiselev The Journal of Physical Chemistry B 113 (48), 15820-15830, 2009 | 17 | 2009 |
| Unraveling the allosteric cross-talk between the coactivator peptide and the ligand-binding site in the glucocorticoid receptor G La Sala, A Gunnarsson, K Edman, C Tyrchan, A Hogner, AI Frolov Journal of chemical information and modeling 61 (7), 3667-3680, 2021 | 12 | 2021 |
| Surface-induced liquid-gas transition in salt-free solutions of model charged colloids YA Budkov, AI Frolov, MG Kiselev, NV Brilliantov The Journal of Chemical Physics 139 (19), 2013 | 10 | 2013 |
| pIChemiSt─ free tool for the calculation of isoelectric points of modified peptides AI Frolov, SV Chankeshwara, Z Abdulkarim, GM Ghiandoni Journal of Chemical Information and Modeling 63 (1), 187-196, 2022 | 7 | 2022 |
| Na+/K+ selectivity in the formation of ion pairs in aqueous solutions VA Kolombet, AI Frolov Russian Journal of Physical Chemistry B 4, 875-882, 2010 | 7 | 2010 |
| Combining structural and coevolution information to unveil allosteric sites G La Sala, C Pfleger, H Käck, L Wissler, P Nevin, K Böhm, JP Janet, ... Chemical science 14 (25), 7057-7067, 2023 | 3 | 2023 |
