| Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021 | 5480 | 2021 |
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| Three-dimensional density profiles of water in contact with a solute of arbitrary shape: a RISM approach A Kovalenko, F Hirata Chemical Physics Letters 290 (1-3), 237-244, 1998 | 489 | 1998 |
| ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ... ADF. Available online: http://www. scm. com (accessed on 20 April 2020), 2014 | 482 | 2014 |
| ADF2017, SCM, theoretical chemistry EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... Vrije Universiteit, 2017 | 388 | 2017 |
| Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach A Kovalenko, F Hirata The Journal of Chemical Physics 112 (23), 10391-10402, 2000 | 330 | 2000 |
| Three-dimensional molecular theory of solvation coupled with molecular dynamics in Amber T Luchko, S Gusarov, DR Roe, C Simmerling, DA Case, J Tuszynski, ... Journal of chemical theory and computation 6 (3), 607-624, 2010 | 289 | 2010 |
| 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 … A Kovalenko, S Ten‐no, F Hirata Journal of Computational Chemistry 20 (9), 928-936, 1999 | 274 | 1999 |
| The FF14SB force field DA Case, V Babin, JT Berryman, RM Betz, Q Cai, DS Cerutti, ... Amber 14, 29-31, 2014 | 252 | 2014 |
| Diazonium-derived aryl films on gold nanoparticles: Evidence for a carbon–gold covalent bond L Laurentius, SR Stoyanov, S Gusarov, A Kovalenko, R Du, GP Lopinski, ... ACS nano 5 (5), 4219-4227, 2011 | 247 | 2011 |
| Potential of mean force between two molecular ions in a polar molecular solvent: A study by the three-dimensional reference interaction site model A Kovalenko, F Hirata The Journal of Physical Chemistry B 103 (37), 7942-7957, 1999 | 221 | 1999 |
| Coarse-grained molecular simulation of diffusion and reaction kinetics in a crowded virtual cytoplasm D Ridgway, G Broderick, A Lopez-Campistrous, M Ru’aini, P Winter, ... Biophysical journal 94 (10), 3748-3759, 2008 | 219 | 2008 |
| Molecular basis for water-promoted supramolecular chirality inversion in helical rosette nanotubes RS Johnson, T Yamazaki, A Kovalenko, H Fenniri Journal of the American Chemical Society 129 (17), 5735-5743, 2007 | 211 | 2007 |
| Hydration free energy of hydrophobic solutes studied by a reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method A Kovalenko, F Hirata The Journal of Chemical Physics 113 (7), 2793-2805, 2000 | 198 | 2000 |
| ADF2017 EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... SCM, Theoretical Chemistry, 2017 | 196 | 2017 |
| Helical rosette nanotubes with tunable stability and hierarchy JG Moralez, J Raez, T Yamazaki, RK Motkuri, A Kovalenko, H Fenniri Journal of the American Chemical Society 127 (23), 8307-8309, 2005 | 183 | 2005 |
| Water molecules in a protein cavity detected by a statistical− mechanical theory T Imai, R Hiraoka, A Kovalenko, F Hirata Journal of the American Chemical Society 127 (44), 15334-15335, 2005 | 179 | 2005 |
| Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the three-dimensional reference interaction site model approach, and … A Kovalenko, F Hirata The Journal of Chemical Physics 112 (23), 10403-10417, 2000 | 172 | 2000 |
| An MM/3D-RISM approach for ligand binding affinities S Genheden, T Luchko, S Gusarov, A Kovalenko, U Ryde The Journal of Physical Chemistry B 114 (25), 8505-8516, 2010 | 167 | 2010 |
