| 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 | 671 | 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 | 303 | 2020 |
| 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 | 231 | 2019 |
| 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 | 227 | 2020 |
| 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 | 96 | 2021 |
| Extending machine learning beyond interatomic potentials for predicting molecular properties N Fedik, R Zubatyuk, M Kulichenko, N Lubbers, JS Smith, B Nebgen, ... Nature Reviews Chemistry 6 (9), 653-672, 2022 | 89 | 2022 |
| 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 | 86 | 2021 |
| 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 | 84 | 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 | 50 | 2010 |
| Stereoselective synthesis of 2, 4-methanoproline homologues OO Grygorenko, OS Artamonov, GV Palamarchuk, RI Zubatyuk, ... Tetrahedron: Asymmetry 17 (2), 252-258, 2006 | 50 | 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 |
| Machine learned Hückel theory: Interfacing physics and deep neural networks T Zubatiuk, B Nebgen, N Lubbers, JS Smith, R Zubatyuk, G Zhou, C Koh, ... The Journal of Chemical Physics 154 (24), 2021 | 42 | 2021 |
| Supramolecular architecture of molecular crystals possessing shearing mechanical properties: Columns versus layers OV Shishkin, VV Medvediev, RI Zubatyuk CrystEngComm 15 (1), 160-167, 2013 | 42 | 2013 |
| 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 | 42 | 2008 |
| 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 | 41 | 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 | 40 | 2006 |
| 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 | 37 | 2014 |
| AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs D Anstine, R Zubatyuk, O Isayev | 36 | 2024 |
| 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 | 36 | 2009 |
| 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 | 35 | 2008 |
Olexandr IsayevCarl and Amy Jones Professor of Chemistry, Carnegie Mellon UniversityAdresse e-mail validée de olexandrisayev.com
