Professor Maija Kukla

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About Dr. Roman Tsyshevskiy

E-mail:rtsyshev@umd.edu

RomanEducation

Professional Experience:

Research Interests/Overview:

Performing research on ab initio and multi-scale modeling of materials for energy and security applications, their chemical and physical properties and complex chemical reactions in gaseous and crystalline phases.

Grants:

Publications:

  1. A.R. Head, R.V. Tsyshevsky, L. Trotochaud, B. Eichhorn, M.M. Kuklja, H. Bluhm“Electron Spectroscopy and Computational Studies of Dimethyl Methylphosphonate“, Submitted to J. Phys. Chem. A
  2. R.V. Tsyshevsky, A. Zverev, A. Mitrofanov, S.N. Rashkeev, M.M. Kuklja, “Photochemistry of the α-Al2O3-PETN Interface“, Molecules, 21, 236, (2016)
  3. R.V. Tsyshevsky, O. Sharia, M.M. Kuklja, “Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials“, Molecules, 21, 236, (2016)
  4. R.V. Tsyshevsky, S.N. Rashkeev, M.M. Kuklja, “Defect states at organic–inorganic interfaces: Insight from first principles calculations for pentaerythritol tetranitrate on MgO surface“, Surf. Sci., 637-638, 19, (2015)
  5. R.V. Tsyshevsky, P. Pagoria, M.M. Kuklja, “Computational Design of Novel Energetic Materials: Dinitro-Bis-Triazolo-Tetrazine (DNBTT)“, J. Phys. Chem. C, 119, 8512, (2015)
  6. R.V. Tsyshevsky, P. Pagoria, M. Zhang, A. Racoveanu, A. DeHope, D. Parrish, M. M. Kuklja, “Searching for Low-Sensitivity Cast-Melt High-Energy-Density Materials: Synthesis, Characterization, and Decomposition Kinetics of 3,4-Bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole-2-oxide“, J. Phys. Chem. C, 119, 3509, (2015)
  7. R.V. Tsyshevsky, O. Sharia, M.M. Kuklja, “Optical Absorption Energies of Molecular Defects in Pentaerythritol Tetranitrate Crystals: Quantum Chemical Modeling“, J. Phys. Chem. C, 118, 26530, (2014)
  8. M.M. Kuklja, R.V. Tsyshevsky, O. Sharia, “Effect of Polar Surfaces on Decomposition of Molecular Materials“, J. Am. Chem. Soc., 136, 13298, (2014)
  9. R.V. Tsyshevsky, O. Sharia, M.M. Kuklja, “Energies of Electronic Transitions of Pentaerythritol Tetranitrate Molecules and Crystals“, J. Phys. Chem. C, 118, 9324, (2014)
  10. P. Pagoria, M. Zhang, A. Racoveanu, A. DeHope, R. Tsyshevsky, M. M. Kuklja, “3-(4-Amino-1,2,5-oxadiazol-3-yl)-4-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole“, Molbank, M824, 1, (2014)
  11. V.V. Turovtsev, G.M. Khrapkovskii, A.G. Shamov, Yu.D. Orlov, R.V. Tsyshevsky, “Determination of thermodynamic parameters of C2–C3 nitroalkanes using anharmonic oscillator approximation and explicit treatment of internal rotation“, Comput. Theoret. Chem., 1039, 55, (2014)
  12. R.V. Tsyshevsky, O. Sharia, M.M. Kuklja, “Thermal Decomposition Mechanisms of Nitroesters: Ab Initio Modeling of Pentaerythritol Tetranitrate“, J. Phys. Chem. C, 117, 18144, (2013)
  13. R.V. Tsyshevsky, M.M. Kuklja, “Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-chemical Modeling“, Molecules, 18, 8500, (2013)
  14. O. Sharia, R. Tsyshesvky, M.M.Kuklja, “Surface-accelerated decomposition chemistry of d-HMX “, J. Phys. Chem. Lett., 4, 730, (2013).
  15. G.M. Khrapkovskii, D.D. Sharipov, A.G. Shamov, D.L. Egorov, D.V. Chachkov, R.V. Tsyshevsky, “Theoretical study of substituents effect on C–NO2 bond strength in monosubstituted nitrobenzenes”, Comput. Theoret. Chem., 1017, 7, (2013).
  16. G.M. Khrapkovskii, D.D. Sharipov, A.G. Shamov, D.L. Egorov, D.V. Chachkov, R.V. Tsyshevsky, “Enthalpies of formation of mono substituted nitrobenzenes: A quantum chemistry study”, Comput. Theoret. Chem., 1011, 37, (2013).
  17. R.V. Tsyshevskiy, O. Sharia, M.M. Kuklja,“Effect of impurities on optical properties of pentaerythritol tetranitrate”, AIP Conf. Proc., 1426, 1183 (2012); doi: 10.1063/1.3686491
  18. G.M. Khrapkovskii, A.G. Shamov, R.V. Tsyshevsky, D.V. Chachkov, D.L. Egorov, I.V. Aristov, “Effect of halogen substituents on C-N bond strength in nitromethane”, Comput. Theoret. Chem., 985, 80, (2012).
  19. G.M. Khrapkovskii, A.G. Shamov, R.V. Tsyshevsky, D.V. Chachkov, D.L. Egorov, I.V. Aristov, “Estimations of activation and enthalpies of reaction for HONO elimination from C2-C4 mononitroalkanes: A theoretical study”, Comput. Theoret. Chem., 966 , 265, (2011).
  20. R.V. Tsyshevsky, I.V. Aristov, D.V. Chachkov, A.G. Shamov, G.M. Khrapkovskii, “Computational study of main mechanisms for gas-phase decomposition of 1,1- and 1,2-dinitroethane”, J. Energetic Materials, 28, 318, (2010).
  21. G.M. Khrapkovskii, R.V. Tsyshevsky, D.V. Chachkov, D.L. Egorov, A.G. Shamov, “Formation enthalpies and bond dissociation enthalpies for C1-C4 mononitroalkanes by composite and DFT/B3LYP methods”, Journal of Molecular Structure: THEOCHEM, 958,1, (2010).
  22. R.V. Tsyshevsky, G.G Garifzianova, I.V. Aristov, A.G. Shamov, G.M. Khrapkovskii, “Theoretical study of ethene hydrogenation reaction on Ir4 tetrahedral cluster”, Int. J. Quantum Chem., 111, 2663, (2011).
  23. R.V. Tsyshevsky, G.G Garifzianova, D.V. Chachkov, A.G. Shamov, G.M. Khrapkovskii, “Theoretical Study of the Tautomeric Reactions of Dinitromethane and Its Radical Cation”, J. Energetic Materials, 4, 263, (2009).
  24. R.V. Tsyshevsky, G.G Garifzianova, A.G. Shamov, G.M. Khrapkovskii, “Methane elimination from n-pentane”, Int. J. Quantum. Chem., 109, 196, (2009).
  25. G.G Garivzianova, R.V. Tsyshevskii, A.G. Shamov, G.M. Khrapkovskii, “A quantum-chemical study of n-butane and of butane cation radical”, Int. J. Quantum. Chem., 107, 2489, (2007).

Peer-reviewed Conference Proceedings

  1. M.M. Kuklja, R. Tsyshevsky, O. Sharia, “Comparative Analysis of Defect-Induced Effects on Thermal Stability of β- and δ-HMX: First Principles Modeling“, 12th Session of the V.A. Fock Meeting on Quantum and Computational Chemistry, San Francisco, CA, July 13-18, 2014, p. 1271-1278.
  2. R. Tsyshevsky, P. Pagoria, M.M. Kuklja, “Synthesis and Thermal Stability of the Novel Explosive Materials BNFF, BNFF-1 and ANFF-1“, Proceedings of the 15th International Detonation Symposium, San Francisco, CA, July 13-18, 2014, p. 1470-1476.
  3. R.V. Tsyshevsky, O. Sharia, M.M. Kuklja, “Effect of impurities on optical properties of Pentaerythritol Teranitrate“, J. Phys. Chem. C, 1426, 1183, (2012)

Presentations at conferences

  1. R. Tsyshevsky, P. Pagoria, M.M. Kuklja, “Searching for new energetic materials: Computational design of novel nitro-substituted heterocyclic explosives“, 19th Biennial APS Conference on Shock Compression of Condensed Matter, Tampa, FL, June 14-19, 2015.
  2. S.N. Rashkeev, R. Tsyshevsky, M.M. Kuklja, “Achieving Tunable Sensitivity in Composite High-Energy Density Materials“, 19th Biennial APS Conference on Shock Compression of Condensed Matter, Tampa, FL, June 14-19, 2015.
  3. M.M. Kuklja, R. Tsyshevsky, O. Sharia, “Elucidation of high sensitivity of δ-HMX: New insight from the first principle simulations“, 19th Biennial APS Conference on Shock Compression of Condensed Matter, Tampa, FL, June 14-19, 2015.
  4. R. Tsyshevsky, P. Pagoria, M.M. Kuklja, “Synthesis and thermal stability of the novel explosive materials BNFF, BNFF-1 and ANFF-1“, 15th International Detonation Symposium, San Francisco, CA, July 13-18, 2014.
  5. M.M. Kuklja, R.V. Tsyshevsky, Onise Sharia, “Comparative Analysis of Defect-Induced Effects on Thermal Stability of β- and δ-HMX: First Principles Modeling“, 15th International Detonation Symposium, San Francisco, CA, July 13-18, 2014.
  6. R.V. Tsyshevsky, O. Sharia, and M.M. Kuklja, “Surface-accelerated thermal decomposition of delta-HMX: mechanisms and reaction kinetics“, 12th U.S. National Congress on Computational Mechanics, Raleigh, NC, July 22-25, 2013.
  7. R.V. Tsyshevsky, O. Sharia, and M.M. Kuklja, “Explosive initiation of pentaerythritol tetranitrate (PETN) by laser irradiation“, APS March Meeting 2012, Boston, MA, February 27 – March 2 2012.
  8. R.V. Tsyshevsky, O. Sharia, and M.M. Kuklja, “Effect of impurities on optical properties of Pentaerythritol Tetranitrate“, 17th Biennial APS Conference on Shock Compression of Condensed Matter, Chicago, IL, June 26 - July 1, 2011.
  9. R.V. Tsyshevsky, G.G. Garifzianova, A.G. Shamov, G.M. Khrapkovskii, “Dehydrogenation of ethane on the small iridium clusters: A theoretical study“, 17th Russian International Conference on Chemical Thermodynamics, Kazan, Russia, October 19-23, 2009.
  10. R.V. Tsyshevsky, D.L. Egorov, G.M. Khrapkovskii, “Estimation of enthalpies of formation of dinitroethanes, dinitropropanes and their radicals employing quantum chemistry methods“, 17th Russian International Conference on Chemical Thermodynamics, Kazan, Russia, June 29 - July 3, 2009.