| Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning JS Smith, BT Nebgen, R Zubatyuk, N Lubbers, C Devereux, K Barros, ... Nature communications 10 (1), 2903, 2019 | 429 | 2019 |
| Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network R Zubatyuk, JS Smith, J Leszczynski, O Isayev Science advances 5 (8), eaav6490, 2019 | 128 | 2019 |
| Extending the applicability of the ANI deep learning molecular potential to sulfur and halogens C Devereux, JS Smith, KK Huddleston, K Barros, R Zubatyuk, O Isayev, ... Journal of Chemical Theory and Computation 16 (7), 4192-4202, 2020 | 126 | 2020 |
| The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules JS Smith, R Zubatyuk, B Nebgen, N Lubbers, K Barros, AE Roitberg, ... Scientific data 7 (1), 134, 2020 | 106 | 2020 |
| Role of supramolecular synthons in the formation of the supramolecular architecture of molecular crystals revisited from an energetic viewpoint OV Shishkin, RI Zubatyuk, SV Shishkina, VV Dyakonenko, VV Medviediev Physical Chemistry Chemical Physics 16 (14), 6773-6786, 2014 | 74 | 2014 |
| CrIII−CrIII Interactions in Two Alkoxo-Bridged Heterometallic Zn2Cr2 Complexes Self-Assembled from Zinc Oxide, Reinecke’s Salt, and Diethanolamine VV Semenaka, OV Nesterova, VN Kokozay, VV Dyakonenko, RI Zubatyuk, ... Inorganic chemistry 49 (12), 5460-5471, 2010 | 47 | 2010 |
| Stereoselective synthesis of 2, 4-methanoproline homologues OO Grygorenko, OS Artamonov, GV Palamarchuk, RI Zubatyuk, ... Tetrahedron: Asymmetry 17 (2), 252-258, 2006 | 47 | 2006 |
| Aromaticity-controlled tautomerism and resonance-assisted hydrogen bonding in heterocyclic enaminone− iminoenol systems RI Zubatyuk, YM Volovenko, OV Shishkin, L Gorb, J Leszczynski The Journal of Organic Chemistry 72 (3), 725-735, 2007 | 46 | 2007 |
| Supramolecular architecture of molecular crystals possessing shearing mechanical properties: Columns versus layers OV Shishkin, VV Medvediev, RI Zubatyuk CrystEngComm 15 (1), 160-167, 2013 | 40 | 2013 |
| A stereoselective synthesis of asymmetrically substituted calix [4] arenecarbamates VI Boyko, A Shivanyuk, VV Pyrozhenko, RI Zubatyuk, OV Shishkin, ... Tetrahedron letters 47 (44), 7775-7778, 2006 | 39 | 2006 |
| Aromaticity of monosubstituted derivatives of benzene. The application of out-of-plane ring deformation energy for a quantitative description of aromaticity OV Shishkin, IV Omelchenko, MV Krasovska, RI Zubatyuk, L Gorb, ... Journal of molecular structure 791 (1-3), 158-164, 2006 | 39 | 2006 |
| A rapid and facile synthesis of new spiropyrimidines from 5-(2-arylethylidene-2-oxo)-1, 3-dimethylpyrimidine-2, 4, 6-triones LL Gozalishvili, TV Beryozkina, IV Omelchenko, RI Zubatyuk, OV Shishkin, ... Tetrahedron 64 (37), 8759-8765, 2008 | 38 | 2008 |
| Teaching a neural network to attach and detach electrons from molecules R Zubatyuk, JS Smith, BT Nebgen, S Tretiak, O Isayev Nature Communications 12 (1), 4870, 2021 | 37 | 2021 |
| Insights into the crystal packing of phosphorylporphyrins based on the topology of their intermolecular interaction energies RI Zubatyuk, AA Sinelshchikova, YY Enakieva, YG Gorbunova, ... CrystEngComm 16 (45), 10428-10438, 2014 | 36 | 2014 |
| Homonuclear versus heteronuclear resonance-assisted hydrogen bonds: tautomerism, aromaticity, and intramolecular hydrogen bonding in heterocyclic systems with different … RI Zubatyuk, OV Shishkin, L Gorb, J Leszczynski The Journal of Physical Chemistry A 113 (12), 2943-2952, 2009 | 34 | 2009 |
| Exploration of density functional methods for one‐electron reduction potential of nitrobenzenes RI Zubatyuk, L Gorb, OV Shishkin, M Qasim, J Leszczynski Journal of computational chemistry 31 (1), 144-150, 2010 | 32 | 2010 |
| Direct synthesis, crystal structures, high-field EPR, and magnetic studies of heterometallic polymers containing manganese (II) carboxylates interconnected by [Cu (en) 2] 2+ VG Makhankova, AO Beznischenko, VN Kokozay, RI Zubatyuk, ... Inorganic chemistry 47 (11), 4554-4563, 2008 | 32 | 2008 |
| Investigation of topology of intermolecular interactions in the benzene–acetylene co-crystal by different theoretical methods OV Shishkin, RI Zubatyuk, AV Maleev, R Boese Structural Chemistry 25, 1547-1552, 2014 | 30 | 2014 |
| Low-melting molecular complexes. Halogen bonds in molecular complexes of bromoform DS Yufit, R Zubatyuk, OV Shishkin, JAK Howard CrystEngComm 14 (23), 8222-8227, 2012 | 30 | 2012 |
| Artificial intelligence-enhanced quantum chemical method with broad applicability P Zheng, R Zubatyuk, W Wu, O Isayev, PO Dral Nature communications 12 (1), 7022, 2021 | 29 | 2021 |
Olexandr IsayevAssistant Professor, Carnegie Mellon UniversityVerified email at olexandrisayev.com
