| Database of two-dimensional hybrid perovskite materials: open-access collection of crystal structures, band gaps, and atomic partial charges predicted by machine learning EI Marchenko, SA Fateev, AA Petrov, VV Korolev, A Mitrofanov, AV Petrov, ... Chemistry of materials 32 (17), 7383-7388, 2020 | 132 | 2020 |
| Graph convolutional neural networks as “general-purpose” property predictors: the universality and limits of applicability V Korolev, A Mitrofanov, A Korotcov, V Tkachenko Journal of chemical information and modeling 60 (1), 22-28, 2019 | 73 | 2019 |
| Pyridinedicarboxylic acid diamides as selective ligands for extraction and separation of trivalent lanthanides and actinides: DFT study YA Ustynyuk, IP Gloriozov, SN Kalmykov, AA Mitrofanov, VA Babain, ... Solvent Extraction and Ion Exchange 32 (5), 508-528, 2014 | 50 | 2014 |
| Transferable and extensible machine learning-derived atomic charges for modeling hybrid nanoporous materials VV Korolev, A Mitrofanov, EI Marchenko, NN Eremin, V Tkachenko, ... Chemistry of Materials 32 (18), 7822-7831, 2020 | 42 | 2020 |
| Relationships between distortions of inorganic framework and band gap of layered hybrid halide perovskites EI Marchenko, VV Korolev, SA Fateev, A Mitrofanov, NN Eremin, ... Chemistry of Materials 33 (18), 7518-7526, 2021 | 32 | 2021 |
| Novel pyridine-containing azacrownethers for the chelation of therapeutic bismuth radioisotopes: Complexation study, radiolabeling, serum stability and biodistribution BV Egorova, EV Matazova, AA Mitrofanov, GY Aleshin, AL Trigub, ... Nuclear Medicine and Biology 60, 1-10, 2018 | 29 | 2018 |
| Layer shift factor in layered hybrid perovskites: univocal quantitative descriptor of composition–structure–property relationships EI Marchenko, VV Korolev, A Mitrofanov, SA Fateev, EA Goodilin, ... Chemistry of Materials 33 (4), 1213-1217, 2021 | 26 | 2021 |
| An (III)/Ln (III) solvent extraction: Theoretical and experimental investigation of the role of ligand conformational mobility A Mitrofanov, N Andreadi, P Matveev, G Zakirova, N Borisova, S Kalmykov, ... Journal of Molecular Liquids 325, 115098, 2021 | 22 | 2021 |
| Interfacial self-assembly of porphyrin-based SURMOF/graphene oxide hybrids with tunable pore size: an approach toward size-selective ambivalent heterogeneous photocatalysts AG Nugmanova, EA Safonova, AE Baranchikov, AR Tameev, AV Shkolin, ... Applied Surface Science 579, 152080, 2022 | 21 | 2022 |
| Machine-learning-assisted search for functional materials over extended chemical space V Korolev, A Mitrofanov, A Eliseev, V Tkachenko Materials Horizons 7 (10), 2710-2718, 2020 | 19 | 2020 |
| Solid solutions of monazites and xenotimes of lanthanides and plutonium: Atomistic model of crystal structures, point defects and mixing properties NN Eremin, EI Marchenko, VG Petrov, AA Mitrofanov, AS Ulanova Computational Materials Science 157, 43-50, 2019 | 18 | 2019 |
| Benzoazacrown compound: A highly effective chelator for therapeutic bismuth radioisotopes EV Matazova, BV Egorova, EA Konopkina, GY Aleshin, AD Zubenko, ... MedChemComm 10 (9), 1641-1645, 2019 | 16 | 2019 |
| A search of a quantitative quantum-chemical approach for radiolytic stability prediction A Smirnova, A Mitrofanov, P Matveev, T Baygildiev, V Petrov Physical Chemistry Chemical Physics 22 (26), 14992-14997, 2020 | 10 | 2020 |
| A search for a DFT functional for actinide compounds A Mitrofanov, N Andreadi, V Korolev, S Kalmykov The Journal of Chemical Physics 155 (16), 2021 | 9 | 2021 |
| Testing a simple approach for theoretical evaluation of radiolysis products in extraction systems. A case of N, O-donor ligands for Am/Eu separation PI Matveev, AA Mitrofanov, VG Petrov, SS Zhokhov, AA Smirnova, ... RSC advances 7 (87), 55441-55449, 2017 | 9 | 2017 |
| Investigating the Bismuth Complexes with Benzoazacrown Tri‐and Tetra‐Acetates BV Egorova, EV Matazova, GY Aleshin, AD Zubenko, AV Pashanova, ... European Journal of Inorganic Chemistry 2021 (33), 3344-3354, 2021 | 8 | 2021 |
| Accelerated modeling of interfacial phases in the Ni-Bi system with machine learning interatomic potential V Korolev, A Mitrofanov, Y Kucherinenko, Y Nevolin, V Krotov, ... Scripta Materialia 186, 14-18, 2020 | 8 | 2020 |
| Mass transport through defects in graphene layers AA Eliseev, AS Kumskov, NS Falaleev, VG Zhigalina, AA Eliseev, ... The Journal of Physical Chemistry C 121 (42), 23669-23675, 2017 | 8 | 2017 |
| Size doesn’t matter: predicting physico-or biochemical properties based on dozens of molecules K Karpov, A Mitrofanov, V Korolev, V Tkachenko The Journal of Physical Chemistry Letters 12 (38), 9213-9219, 2021 | 7 | 2021 |
| Deep learning insights into lanthanides complexation chemistry AA Mitrofanov, PI Matveev, KV Yakubova, A Korotcov, B Sattarov, ... Molecules 26 (11), 3237, 2021 | 7 | 2021 |
Stepan KalmykovМГУ им. М.В. Ломоносова, химический факультет在 radio.chem.msu.ru 的电子邮件经过验证
