| Interplay between test sets and statistical procedures in ranking DFT methods: The case of electron density studies AA Marjewski, MG Medvedev, IS Gerasimov, MV Panova, JP Perdew, ... Mendeleev Communications 28 (3), 225-235, 2018 | 35 | 2018 |
| The general atomic and molecular electronic structure system (gamess): Novel methods on novel architectures F Zahariev, P Xu, BM Westheimer, S Webb, J Galvez Vallejo, A Tiwari, ... Journal of Chemical Theory and Computation 19 (20), 7031-7055, 2023 | 31 | 2023 |
| A plausible mechanism of uracil photohydration involves an unusual intermediate W Park, M Filatov, S Sadiq, I Gerasimov, S Lee, T Joo, CH Choi The Journal of Physical Chemistry Letters 13 (30), 7072-7080, 2022 | 23 | 2022 |
| Chiral titanium (IV) and vanadium (V) salen complexes as catalysts for carbon dioxide and epoxide coupling reactions SA Kuznetsova, IV Gorodishch, AS Gak, VV Zherebtsova, IS Gerasimov, ... Tetrahedron 82, 131929, 2021 | 18 | 2021 |
| The role of human in the loop: Lessons from D3R challenge 4 OV Stroganov, FN Novikov, MG Medvedev, AO Dmitrienko, I Gerasimov, ... Journal of Computer-Aided Molecular Design 34, 121-130, 2020 | 15 | 2020 |
| The charge-assisted hydrogen-bonded organic framework (CAHOF) self-assembled from the conjugated acid of tetrakis (4-aminophenyl) methane and 2, 6-naphthalenedisulfonate as a … SA Kuznetsova, AS Gak, YV Nelyubina, VA Larionov, H Li, M North, ... Beilstein Journal of Organic Chemistry 16 (1), 1124-1134, 2020 | 13 | 2020 |
| Synthesis and TD-DFT investigation of arylhydrazonocyclopentadiene dyes RF Salikov, KP Trainov, DN Platonov, DA Davydov, S Lee, IS Gerasimov, ... Dyes and Pigments 161, 500-509, 2019 | 13 | 2019 |
| Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem” IS Gerasimov, TV Losev, EY Epifanov, I Rudenko, IS Bushmarinov, ... Science 377 (6606), eabq3385, 2022 | 9 | 2022 |
| Quantum mechanical-cluster approach to solve the bioisosteric replacement problem in drug design TV Losev, IS Gerasimov, MV Panova, AA Lisov, YR Abdyusheva, ... Journal of Chemical Information and Modeling 63 (4), 1239-1248, 2023 | 7 | 2023 |
| OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem V Mironov, K Komarov, J Li, I Gerasimov, H Nakata, M Mazaherifar, ... Journal of Chemical Theory and Computation 20 (21), 9464-9477, 2024 | 4 | 2024 |
| Introducing LibXC into GAMESS (US) IS Gerasimov, F Zahariev, SS Leang, A Tesliuk, MS Gordon, ... Mendeleev Communications 31 (3), 302-305, 2021 | 4 | 2021 |
| Informing Empirically Fitted Density Functionals about the Physics of Interelectronic Interactions TV Losev, ID Ivanov, IS Gerasimov, NV Krivoshchapov, MG Medvedev The Journal of Physical Chemistry A 128 (50), 10921-10928, 2024 | | 2024 |
Michael G. MedvedevZelinsky Institute of Organic Chemistry RASCorreu electrònic verificat a ineos.ac.ru