Isayev O - Search Results

1

Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network.

Zubatyuk R, Smith JS, Leszczynski J, Isayev O. Zubatyuk R, et al. Among authors: isayev o. Sci Adv. 2019 Aug 9;5(8):eaav6490. doi: 10.1126/sciadv.aav6490. eCollection 2019 Aug. Sci Adv. 2019. PMID: 31448325 Free PMC article.

2

Generative Models as an Emerging Paradigm in the Chemical Sciences.

Anstine DM, Isayev O. Anstine DM, et al. Among authors: isayev o. J Am Chem Soc. 2023 Apr 26;145(16):8736-8750. doi: 10.1021/jacs.2c13467. Epub 2023 Apr 13. J Am Chem Soc. 2023. PMID: 37052978 Free PMC article. Review.

3

Machine Learning Interatomic Potentials and Long-Range Physics.

Anstine DM, Isayev O. Anstine DM, et al. Among authors: isayev o. J Phys Chem A. 2023 Mar 23;127(11):2417-2431. doi: 10.1021/acs.jpca.2c06778. Epub 2023 Feb 21. J Phys Chem A. 2023. PMID: 36802360 Free PMC article. Review.

4

Structure-toxicity relationships of nitroaromatic compounds.

Isayev O, Rasulev B, Gorb L, Leszczynski J. Isayev O, et al. Mol Divers. 2006 May;10(2):233-45. doi: 10.1007/s11030-005-9002-4. Epub 2006 May 19. Mol Divers. 2006. PMID: 16710810

5

Theoretical calculations: can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?

Isayev O, Gorb L, Leszczynski J. Isayev O, et al. J Comput Chem. 2007 Jul 15;28(9):1598-1609. doi: 10.1002/jcc.20696. J Comput Chem. 2007. PMID: 17340602

6

Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study.

Isayev O, Furmanchuk A, Shishkin OV, Gorb L, Leszczynski J. Isayev O, et al. J Phys Chem B. 2007 Apr 5;111(13):3476-80. doi: 10.1021/jp070857j. Epub 2007 Mar 10. J Phys Chem B. 2007. PMID: 17388492

7

Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory study.

Isayev O, Gorb L, Zilberberg I, Leszczynski J. Isayev O, et al. J Phys Chem A. 2007 May 10;111(18):3571-6. doi: 10.1021/jp0668798. Epub 2007 Apr 19. J Phys Chem A. 2007. PMID: 17441694

8

Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.

Isayev O, Gorb L, Qasim M, Leszczynski J. Isayev O, et al. J Phys Chem B. 2008 Sep 4;112(35):11005-13. doi: 10.1021/jp804765m. Epub 2008 Aug 8. J Phys Chem B. 2008. PMID: 18686996

9

Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach.

Furmanchuk A, Isayev O, Shishkin OV, Gorb L, Leszczynski J. Furmanchuk A, et al. Among authors: isayev o. Phys Chem Chem Phys. 2010 Apr 14;12(14):3363-75. doi: 10.1039/b923930h. Phys Chem Chem Phys. 2010. PMID: 20352671

10

New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics.

Furmanchuk A, Shishkin OV, Isayev O, Gorb L, Leszczynski J. Furmanchuk A, et al. Among authors: isayev o. Phys Chem Chem Phys. 2010 Sep 7;12(33):9945-54. doi: 10.1039/c002934c. Epub 2010 Jun 8. Phys Chem Chem Phys. 2010. PMID: 20532343

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