Olexandr Isayev

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2009-2012 Chemistry Case Western Reserve University, Cleveland Heights, OH, United States 
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"Olexandr Isayev"
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Zubatiuk T, Nebgen B, Lubbers N, et al. (2021) Machine learned Hückel theory: Interfacing physics and deep neural networks. The Journal of Chemical Physics. 154: 244108
Zubatiuk T, Isayev O. (2021) Development of Multimodal Machine Learning Potentials: Toward a Physics-Aware Artificial Intelligence. Accounts of Chemical Research
Zubatyuk R, Smith JS, Leszczynski J, et al. (2019) Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network. Science Advances. 5: eaav6490
Sviatenko LK, Isayev O, Gorb L, et al. (2015) Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study. Journal of Computational Chemistry. 36: 1029-35
Warner CM, Isayev O, Poda AR, et al. (2015) Computational modeling of bacteriophage self-assembly during formation of hierarchical structures Mrs Proceedings. 1722
Isayev O, Fourches D, Muratov EN, et al. (2015) Materials cartography: Representing and mining materials space using structural and electronic fingerprints Chemistry of Materials. 27: 735-743
Isayev O, Crespo-Hernández CE, Gorb L, et al. (2012) In silico structure-function analysis of E. cloacae nitroreductase. Proteins. 80: 2728-41
Campbell PE, Isayev O, Ali SA, et al. (2012) Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling. Journal of Molecular Modeling. 18: 4603-13
Ford-Green J, Isayev O, Gorb L, et al. (2012) Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor. Journal of Molecular Modeling. 18: 1273-84
Sviatenko L, Isayev O, Gorb L, et al. (2011) Toward robust computational electrochemical predicting the environmental fate of organic pollutants. Journal of Computational Chemistry. 32: 2195-203
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