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  • [conference] 19th Conference on Current Trends in Computational Chemistry, Jackson, MS on 29 Oct 2010

List of Publications

  1. O. Isayev, C. Crespo-Hernandez, 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, F.Hill, J. Leszczyn­ski. Elec­tronic Struc­ture and Dynam­ics of Iron (II)–Nitrobenzene Com­plexes in Bulk Water. (In preparation).
  3. L. Svi­atenko O. Isayev, L. Gorb, F. Hill, J. Leszczyn­ski. Toward Robust Com­pu­ta­tional Elec­tro­chem­i­cal Pre­dict­ing the Envi­ron­men­tal Fate of Organic Pol­lu­tants (Submitted).
  4. 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., 2010, In Press.
  5. A. Fur­manchuk, O. Isayev, O. Shishkin, L. Gorb, D. Hov­orun, J. Leszczyn­ski. New view on the mech­a­nism of water assisted pro­ton trans­fer in DNA bases. The bulk water hydra­tion. (Submitted)
  6. 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, In Press. link
  7. 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, In Press. link
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. O. Isayev, B. Rasulev, L. Gorb, J. Leszczyn­ski. Structure-Toxicity Rela­tion­ships of Nitroaro­matic Com­pounds, Mol­e­c­u­lar Diver­sity, 2006, 10, 233. link
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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

Book 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 (Upcom­ing in Novem­ber) link.

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).

    8. (Total num­ber: 32)