Publications

Articles
    1. O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo. Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints. Chemistry of Materials, 2015 Article ASAP. ACS Editor’s Choice! link
    2. O. Isayev, C. E. Crespo-Hernández, L. Gorb, F. C. Hill, J. Leszczynski. In Silico Structure-Function Analysis of E. cloacae Nitroreductase. Proteins, 2012, 80, 2728-2741. link.
    3. A. Furmanchuk, O. Isayev, D. Tandabany , J. Leszczynski. Mechanical Properties of Silicon Nanowires (Review article) WIREs Comput. Mol. Sci., 2012, 2, 817–828. link
    4. P. Campbell, O. Isayev, S. A. Ali, W. Roth, M. B. Huang, M. E. Powell, J. Leszczynski, V. Bond Validation of a Novel Secretory Modification Region (SMR) of HIV-1 Nef Using Cohort Sequence Analysis and Molecular Modeling J. Mol. Model., 2012, 18, 4603-13. link.
    5. A. Furmanchuk, O. Isayev, D. Tandabany , J. Leszczynski. Car-Parrinello Molecular Dynamics Simulations of Tensile Tests in Si Nanowires. J. Phys. Chem. C, 2011, 115, 12283–12292. link
    6. D. Ghosh, O. Isayev, L. Slipchenko, A. I. Krylov Effect of Solvation on the Vertical Ionization Energy of Thymine: From Microhydration to Bulk. J. Phys. Chem. A, 2011, 115 6028-6038. link
    7. L. Sviatenko O. Isayev, L. Gorb, F. Hill, J. Leszczynski. Toward Robust Computational Electrochemical Predicting the Environmental Fate of Organic Pollutants. J. Comp. Chem., 2011, 32, 2195-2203. link
    8. J. Ford-Green O. Isayev, L. Gorb, E. Perkins, J. Leszczynski. Evaluation of Natural and Nitramine Binding Energies to 3-D Models of the S1S2 Domains in the N-Methyl-D-Aspartate Receptor. J. Mol. Model., 2011, Accepted.
    9. L. I. Kasyan, S. A. Prid’ma, V. A. Palchikov, L. D. Karat, A. V. Turov, O. Isayev. Reaction of bicyclo[2.2.1]hept-5-ene-endo-2-ylmethylamine and nitrophenyl glycidyl ethers. J. Phys. Org. Chem., 2011, 24, 705-713. link
    10. A. Furmanchuk, O. Isayev, O. Shishkin, L. Gorb, D. Hovorun, J. Leszczynski. Novel View on the Mechanism of Water-Assisted Proton Transfer in the DNA Bases: Bulk Water Hydration. Phys. Chem. Chem. Phys., 2011, 13, 4311-4317. link
    11. M. Uchimiya, L. Gorb, O. Isayev, M. M. Qasim, J. Leszczynski. One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives. Environ. Pollut., 2010, 158, 3048-53. link
    12. A. Furmanchuk, O. Shishkin, O. Isayev, L. Gorb, J. Leszczynski. New Insight on Structural Properties of Hydrated Nucleic Acid Bases from ab initio Molecular Dynamics. Phys. Chem. Chem. Phys., 2010, 12, 9945 – 9954. link
    13. A. Furmanchuk, O. Isayev, O. Shishkin, L. Gorb, J. Leszczynski. Hydration of Nucleic Acid Bases: a Car-Parrinello Molecular Dynamics Approach. Phys. Chem. Chem. Phys., 2010, 12, 3363. Cover article! link
    14. O. Isayev, L. Gorb, M. Qasim, J. Leszczynski. An ab initio Molecular Dynamics Study of the Initial Chemical Events in Nitramines: Thermal Decomposition of CL-20. J. Phys. Chem. B, 2008, 112, 11005. link
    15. O. Isayev, A. Furmanchuk, L. Gorb, J. Leszczynski. Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes. Chem. Phys. Lett. 2008, 451, 147. link
    16. O. Isayev, A. Furmanchuk, O. Shishkin, L. Gorb, J. Leszczynski. Are Isolated Nucleic Acid Bases Really Planar? A Car-Parrinello Molecular Dynamics Study. J. Phys. Chem. B, 2007, 111, 3476. link
    17. O. Isayev, L. Gorb, I. Zilberberg, J. Leszczynski. Electronic Structure and Bonding of {Fe(PhNO2)}6 complexes: A Density Functional Theory Study. J. Phys. Chem. A, 2007, 111, 3571. link
    18. O. Isayev, L. Gorb, J. Leszczynski. Theoretical Calculations: Can Gibbs Free Energy for Intermolecular Complexes Be Predicted Efficiently and Accurately? J. Comp. Chem. 2007, 28, 1598. link
    19. O. Isayev, B. Rasulev, L. Gorb, J. Leszczynski. Structure-Toxicity Relationships of Nitroaromatic Compounds, Molecular Diversity, 2006, 10, 233. link
    20. L. I. Kas’yan, D.V. Karpenko, A.O. Kas’yan, A.K. Isaev*. Synthesis and Reactivity of Amines Containing Several Cage-like Fragments. Russian J. Org. Chem., 2005, 41, 678. link
    21. I. Zilberberg, M. Ilchenko, O. Isayev, L. Gorb, J. Leszczynski. Modeling the Gas-Phase Reduction of Nitrobenzene to Nitrosobenzene by Iron Monoxide: A Density Functional Theory Study. J. Phys. Chem. A, 2004, 108, 4878. link
    22. L. I. Kas’yan, A.K. Isaev*, A.O. Kas’yan, E.A. Golodaeva, D.V. Karpenko, I.N. Tarabara. Amides containing two norbornene fragments. Synthesis and chemical transformations. Russian J. Org. Chem., 2004, 40, 1415. link
    23. O.V. Krishchik, I.N. Tarabara, A.O. Kas’yan, S.V. Shishkina, O.V. Shishkin, A.K. Isaev*, L.I. Kas’yan. Reaction of Endic Anhydride with Hydrazines and Acylhydrazines. Russian J. Org. Chem., 2004, 40, 1140. link
    24. L. I. Kas’yan, E.A. Golodaeva, A.O. Kas’yan, A.K. Isaev*, Amino Alcohols with Bicyclic Carbon Skeleton. Alternative Functionalization of Nucleophilic Reaction Centers. Russian J. Org. Chem., 2003, 39, 1398. link
    25. A.O. Kas’yan, A.K. Isaev*, L.I. Kas’yan. New N-(Arylsulfonyl)-5-aminomethylbicyclo[2.2.1]-hept-2-enes. Synthesis, 1H and 13C NMR Spectra, and Chemical Reactions. Russian J. Org. Chem., 2002, 38, 553. link

* Name translation by Springer Science from Russian language

Books and Chapter Contributions
  1. Chapter 6. Mechanisms and Kinetics of CL-20 Modes of Transformation via Alkali Hydrolysis and via Photolysis and Thermolysis Free Radical Reactions (with M. Qasim, Y. Kholod, S. Okovytyy, L. Gorb, V. Boddhu and J. Leszczynski). In Energetic Materials: Thermophysical Properties, Predictions, and Experimental Measurements, CRC Press, 2010. link.
Recent Invited Talks & Seminars
  1. Computational Chemistry: Toward Real-Life Petascale simulations. HPC Advisory Council Stanford Workshop, Stanford University, December 2011 (Upcoming)
  2. Toward real-life petascale applications: Experience at ERDC. 242th ACS National Meeting, Denver, CO August 2011.
  3. Toward Robust Computational Electrochemical Predicting the Environmental Fate of Organic Pollutants. Department of Chemistry, University of Southern California, November 2010 (Seminar).
  4. Stability of molecular dynamics on GPUs: Is your card better than mine? 240th ACS National Meeting, Boston, MA, August 2010.
  5. Hydration of biomolecules: first principles molecular dynamics simulations. Department of Chemistry, Stanford University, March 2010 (Martinez Group seminar).
  6. Hydration of biomolecules: first principles molecular dynamics simulations. Department of Chemistry, University of Southern California, March 2010 (Krylov Group seminar).
  7. Reduction of nitrogen containing aromatic compounds: Computational chemistry perspective. 239th ACS National Meeting (Symposium in Honor of Donald L. Macalady), San Francisco, CA, March 2010.
  8. Next-Generation Visualization Technologies: How close we are to the Science 2.0? 239th ACS National Meeting, San Francisco, CA, March 2010.
  9. Mechanism and Kinetics of Thermal Decomposition of CL-20. 3rd Symposium Methods and Applications of Computational Chemistry, Odessa, Ukraine, July 2009.
  10. Theoretical insight into the nitroreductase mechanism. 237th ACS National Meeting, Salt Lake City, UT, March 2009.
  11. Ab initio and hybrid QM/MM simulations on massively parallel supercomputers. 237th ACS National Meeting, Salt Lake City, UT, March 2009.
  12. Modern web technologies and Science 2.0. Department of Chemistry, Jackson State University, Jackson, MS, February 2009.
  13. Structure of Liquid Water from ab initio Molecular Dynamics at the Complete Plane Wave Basis Set Limit. Spring 2008 ACS National Meeting, New Orleans, LA
  14. An ab initio Molecular Dynamics Study of the Initial Chemical Events in Nitramines: Thermal Decomposition of CL-20. Spring 2008 ACS National Meeting, New Orleans, LA
  15. Application of ab initio Molecular Dynamics to Study Nucleic Acids and Related Species. The Mississippi Center for Supercomputing Research, The University of Mississippi, Oxford MS, 2007
  16. Toward Accuracy Free Energy Estimation from First Principles Simulations. Universite Henri Poincare, Nancy, France, 2006
  17. Car-Parrinello Molecular Dynamics Benchmark Performance On Altix 3700 High Performance Computing System. 70th Annual Meeting, Mississippi Academy of Sciences, Vicksburg MS, 2006.
  18. One-Electron Reduction of Nitrobenzene by Iron (II) Compounds. Jackson State University, Jackson MS, 2004.
Article Highlights