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List of Publications

  1. O. Isayev, L. Gorb, J. Leszczynski Structure of Liquid Water from ab initio Molecular Dynamics at the Complete Plane Wave Basis Set Limit. (In preparation).
  2. 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. 2008, (Submitted).
  3. 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
  4. 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
  5. 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
  6. 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
  7. O. Isayev, B. Rasulev, L. Gorb, J. Leszczynski. Structure-Toxicity Relationships of Nitroaromatic Compounds, Molecular Diversity, 2006, 10, 233. link
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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

Invited Talks & Oral Presentations

  1. 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 (Upcoming)
  2. 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 (Upcoming)
  3. 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
  4. Toward Accuracy Free Energy Estimation from First Principles Simulations. Universite Henri Poincare, Nancy, France, 2006
  5. Car-Parrinello Molecular Dynamics Benchmark Performance On Altix 3700 High Performance Computing System.
    70th Annual Meeting, Mississippi Academy of Sciences, Vicksburg MS, 2006.
  6. One-Electron Reduction of Nitrobenzene by Iron (II) Compounds. Jackson State University, Jackson MS, 2004.

Selected Poster Presentations

  1. Structural Nonrigidity of DNA Bases from First Principles. Workshop on New Developments for First Principles Molecular Dynamics Simulations in Condensed Matter and Molecular Physics, Lyon, France, 2006 (with A. Furmanchuk, L. Gorb, O. Shishkin and J. Leszczynski)
  2. Toward Chemical Accuracy of Gibbs Free Energy Evaluation for Weakly Bound Systems. 5th Congress of the International Society for Theoretical Chemical Physics. New Orleans, 2005 (with L. Gorb, and J. Leszczynski)
  3. Reduction of Nitroaromatic Compunds: Theoretical Chemistry Approach. 2nd International Symposium on Recent Advances in Environmental Health Research, Jackson, 2005. (with L. Gorb, and J. Leszczynski)
  4. Can Gibbs Free Energy for Intermolecular Complexes be Predicted Accurately? 14th Conference of Current Trends in Computational Chemistry, Jackson, 2005 (with L. Gorb, and J. Leszczynski).
  5. Pathways of Nitrobenzene Reduction by Iron (II) Compounds. A DFT Study. Gordon Research Conference on Computational Chemistry, Holderness, NH 2004 (with L. Gorb, I. Zilberberg and J. Leszczynski).
  6. Theoretical Investigation of 1-Methyl-Cytosine Hydration. 13th Conference of Current Trends in Computational Chemistry, Jackson, 2004 (with A. Furmanchuk, L. Gorb and J. Leszczynski).
  7. Quantum Chemical Investigation of NMR Chemical Shifts in Bicyclic Amines. 10th Conference of Current Trends in Computational Chemistry, Jackson, 2001 (with S.I. Okovytyy, L.I. Kasyan, L. K. Umrikhina, V.V. Rossikhin).

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