Roman Zubatyuk
Roman Zubatyuk
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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
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
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
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
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
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
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
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
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
Stereoselective synthesis of 2, 4-methanoproline homologues
OO Grygorenko, OS Artamonov, GV Palamarchuk, RI Zubatyuk, ...
Tetrahedron: Asymmetry 17 (2), 252-258, 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
Supramolecular architecture of molecular crystals possessing shearing mechanical properties: Columns versus layers
OV Shishkin, VV Medvediev, RI Zubatyuk
CrystEngComm 15 (1), 160-167, 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
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
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
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
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
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
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
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
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