| 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 | 54 | 2020 |
| 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 | 40 | 2014 |
| 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 | 33 | 2019 |
| 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 | 21 | 2018 |
| 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 | 15 | 2020 |
| 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 | 12 | 2021 |
| 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 | 11 | 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 | 11 | 2019 |
| 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 | 7 | 2021 |
| 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 | 7 | 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 | 7 | 2017 |
| Simple automatized tool for exchange–correlation functional fitting A Mitrofanov, V Korolev, N Andreadi, V Petrov, S Kalmykov The Journal of Physical Chemistry A 124 (13), 2700-2707, 2020 | 5 | 2020 |
| 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 | 5 | 2017 |
| 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 | 4 | 2021 |
| Heavy-element reactions database (HERDB): Relativistic ab initio geometries and energies for actinide compounds N Andreadi, A Mitrofanov, P Matveev, A Volkova, S Kalmykov Inorganic Chemistry 59 (18), 13383-13389, 2020 | 3 | 2020 |
| 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 | 2 | 2020 |
| 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 | 2 | 2020 |
| 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 | 1 | 2021 |
| PyRad: A software shell for simulating radiolysis with Qball package N Andreadi, A Mitrofanov, A Eliseev, P Matveev, S Kalmykov, V Petrov Journal of Computational Chemistry 42 (13), 944-950, 2021 | 1 | 2021 |
| Neural network based modeling of grain boundary complexions localized in simple symmetric tilt boundaries σ3 (111) and σ5 (210) VV Korolev, AA Mitrofanov, YM Nevolin, VV Krotov, DK Ul’yanov, ... Colloid Journal 82 (6), 689-695, 2020 | 1 | 2020 |
Stepan KalmykovÌÃÓ èì. Ì.Â. Ëîìîíîñîâà, õèìè÷åñêèé ôàêóëüòåòVerified email at radio.chem.msu.ru
