Professor Maija Kukla

THE DEPARTMENT of  MATERIALS SCIENCE and ENGINEERING · A. JAMES CLARK SCHOOL of  ENGINEERING

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About Dr. Roman Tsyshevskiy

• Ph.D. December 2008, Kazan State Technological University, Chemistry
• M.S. June 2005, Kazan State Power Engineering University
• B.S. June 2003, Kazan State Power Engineering University

Professional Experience:

• Assistant Research Scientist, Department of Materials Science and Engineering, University of Maryland, College Park, October 2017 - January 2022
• Post Doctoral Researcher, Department of Materials Science and Engineering, University of Maryland, College Park, July 2012 - October 2017
• Assistant Professor, Department of Catalysis, Kazan National Research Technological University, Kazan, Russian Federation, June 2011- July 2012.
• Teaching Assistant, Department of Catalysis, Kazan National Research Technological University, Kazan, Russian Federation, February 2011- June 2011.
• Research Associate, Department of Materials Science and Engineering, University of Maryland, College Park, August 2010, February 2011.
• Research Assistant, Department of Computational Chemistry, Kazan State Technological University, Kazan, Russian Federation, November 2005, August 2010.

Research Interests/Overview:

• 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.
• First principles modeling of chemical reactions on surfaces and interfaces.

Publications:

36. A.R. Head, R. Tsyshevsky, L. Trotochaud, Y. Yu, Osman Karslıoglu, B. Eichhorn, M.M. Kuklja, H. Bluhm, “Dimethyl methylphosphonate adsorption and decomposition on MoO₂ as studied by ambient pressure X-ray photoelectron spectroscopy and DFT calculations“, J. Phys.: Condens. Matter, 30, 134005, (2018)
35. X. Tang, Z. Hicks, L. Wang, G. Ganteför, K.H. Bowen, R. Tsyshevsky, J. Sun, M.M. Kuklja, “Adsorption and decomposition of dimethyl methylphosphonate on size-selected (MoO₃)₃ clusters“, Phys. Chem. Chem. Phys., 20, 4840, (2018)
34. R. Tsyshevsky, P. Pagoria, M. Zhang, A. Racoveanu, D. Parrish, A. S. Smirnov, M. M. Kuklja, “Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions“, J. Phys. Chem. C, 121, 23865, (2017)
33. R. Tsyshevsky, P. Pagoria, M. Zhang, A. Racoveanu, D. Parrish, A. S. Smirnov, M. M. Kuklja, “Comprehensive End-to-End Design of Novel High Energy Density Materials: I. Synthesis and Characterization of Oxadiazole Based Heterocycles“, J. Phys. Chem. C, 121, 23853, (2017)
32. L. Trotochaud, R. Tsyshevsky, S. Holdren, K. Fears, A.R. Head, Y. Yu, O. Karslıoğlu, S. Pletincx, B. Eichhorn, J. Owrutsky, J. Long, M. Zachariah, M.M. Kuklja, H. Bluhm, “Spectroscopic and Computational Investigation of Room-Temperature Decomposition of a Chemical Warfare Agent Simulant on Polycrystalline Cupric Oxide“, Chem. Mater., 29, 7483, (2017)
31. F. Wang, R. Tsyshevsky, A. Zverev, A. Mitrofanov, M.M. Kuklja, “Can a photo-sensitive oxide catalyze decomposition of energetic materials?“, J. Phys. Chem. C, 121, 1153, (2017)
30. A.R. Head, R. Tsyshevsky, L. Trotochaud, Y. Yu, L. Kyhl, Osman Karslıoglu, M.M. Kuklja, H. Bluhm, “Adsorption of Dimethyl Methylphosphonate on MoO3: The Role of Oxygen Vacancies“, J. Phys. Chem. C, 120, 29077, (2016)
29. M.M. Kuklja, O. Sharia, R.V. Tsyshevsky, “Manifestations of two-dimensional electron gas in molecular crystals“ Surf. Sci., 357, 20, (2016)
28. R. Tsyshevsky, A.S. Zverev, A.Y. Mitrofanov, N.N. Ilyakova, M.V. Kostyanko, S.V. Luzgarev, G.G. Garifzianova, M.M. Kuklja, “The Role of Hydrogen Abstraction Reaction in Photocatalytic Decomposition of High Energy Density Materials“, J. Phys. Chem. C, 120, 24835, (2016)
27. A.R. Head, R.V. Tsyshevsky, L. Trotochaud, B. Eichhorn, M.M. Kuklja, H. Bluhm“Electron Spectroscopy and Computational Studies of Dimethyl Methylphosphonate, “, J. Phys. Chem. A, 120, 1985, (2016)
26. R.V. Tsyshevsky, A. Zverev, A. Mitrofanov, S.N. Rashkeev, M.M. Kuklja, “Photochemistry of the α-Al2O3-PETN Interface, “, Molecules, 21, 236, (2016)
25. 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)
24. 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)
23. 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)
22. 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)
21. B. Nguyen Van, E.V. Nikolaeva, A.G. Shamov, G.M. Khrapkovskii, R.V. Tsyshevsky, “Exploration of decomposition pathways of 2,4,6-trinitrotoluene (TNT) radical ions by means of density functional theory“, Int. J. Mass Spectrometry, 392, 7, (2015)
20. 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)
19. M.M. Kuklja, R.V. Tsyshevsky, O. Sharia, “Effect of Polar Surfaces on Decomposition of Molecular Materials“, J. Am. Chem. Soc., 136, 13298, (2014)
18. 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)
17. 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)
16. 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)
15. R.V. Tsyshevsky, G.G. Garifzianova, A.G. Shamov, G.M. Khrapkovskii, “Fragmentation reactions in the 1-nitropropane radical cation induced by γ-hydrogen shift: Ab initio study“, Int. J. Mass Spectrometry, 369, 36, (2014)
14. 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)
12. O. Sharia, R. Tsyshesvky, M.M.Kuklja, “Surface-accelerated decomposition chemistry of d-HMX “, J. Phys. Chem. Lett., 4, 730, (2013).
11. 25. G.M. Khrapkovskii, D.D. Sharipov, A.G. Shamov, D.L. Egorov, D.V. Chachkov, B. Nguyen Van, R.V. Tsyshevsky, “Theoretical study of substituents effect on C–NO2 bond strength in monosubstituted nitrobenzenes”, Comput. Theoret. Chem., 1017, 7, (2013).
10. 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).
9. R.V. Tsyshevsky, B. Nguyen Van, A.G. Shamov, G.M. Khrapkovskii, “Study of Geometry and Electronic Structure of Molecules, Cation-Radicals, and Anion-Radicals of Nitromethane, Dimethylnitramine, and Ethyl Nitrate”, Russ. J. Gen. Chem., 83, 1823, (2013).
8. 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).
7. 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).
6. 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).
5. 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).
4. 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).
3. 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).
2. R.V. Tsyshevsky, G.G Garifzianova, A.G. Shamov, G.M. Khrapkovskii, “Methane elimination from n-pentane”, Int. J. Quantum. Chem., 109, 196, (2009).
1. 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

6. 1. M.M. Kuklja, R.V. Tsyshevsky, S. Rashkeev, “Achieving tunable sensitivity in composite high-energy density materials“, Proceedings of the Shock Compression of Condensed Matter - 2015, Tampa, FL, June 14-19, 2015, p. 040025-1-5.
5. R.V. Tsyshevsky, P. Pagoria, M.M. Kuklja, “Searching for new energetic materials: Computational design of novel nitro-substituted heterocyclic explosives“, Proceedings of the Shock Compression of Condensed Matter - 2015, Tampa, FL, June 14-19, 2015, p. 030028-1-6.
4. M.M. Kuklja, R.V. Tsyshevsky, O. Sharia, “Elucidation of high sensitivity of δ−HMX: New insight from first principles simulations“, Proceedings of the Shock Compression of Condensed Matter - 2015, Tampa, FL, June 14-19, 2015, p. 070007-1-6.
3. 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.
1. 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

18. M.M. Kuklja, R. Tsyshevsky, S.N. Rashkeev, A.S. Zverev, A.Y. Mitrofanov, N.L. Aluker, “Photo-initiation of energetic interfaces: new perspectives in composite high explosives.“, APS March Meeting, Los Angeles, CA, March 5-9, 2018.
17. P. Pagoria, R. Tsyshevsky, A. Smirnov, M.M. Kuklja, “Search for promissing heterocyclic high energy density materials: A holistic approach for design of novel energetic materials.“, APS March Meeting, Los Angeles, CA, March 5-9, 2018.
16. R. Tsyshevsky, A.R. Head, L. Trotochaud, B. Eichhorn, H. Bluhm, M.M. Kuklja, “Adsorption and decomposition of organophosphonates on MoO2: A DFT and APXPS study.“, APS March Meeting, Los Angeles, CA, March 5-9, 2018.
15. R. Tsyshevskiy, P. Pagoria, A. Smirnov, M. Kuklja, “Thermal stability and performance of oxadiazole based energetic materials.“, APS March Meeting, New Orleans, LA, March 13-17, 2017.
14. K. Fears, S. Holdren, J. Owrutsky, J. Long, M. Zachariah, B. Eichhorn, R. Tsyshevskiy, M. M. Kukla, “Effect of Atmospheric Interferents on the Adsorption/Decomposition of Dimethyl Methylphosphonate on Metal Oxide Nanoparticles.“, 90th ACS Colloid and Surface Science Symposium, Cambridge, MA, June 5-8, 2016.
13. M. Kukla, R. Tsyshevsky, O. Sharia, “Emergent molecular theory of initiation of detonation: the effect of molecular and crystal structure on thermal stability of high density energy materials.“, APS March Meeting, Baltimore, MD, March 14-18, 2016.
12. A. Mitrofanov, A. Zverev, S. Rashkeev, R. Tsyshevsky, M. Kuklja “Mechanisms of laser-induced photocatalytic decomposition of high explosives. “, APS March Meeting, Baltimore, MD, March 14-18, 2016.
11. R. Tsyshevskiy, P. Pagoria, I. Batyrev, M.M. Kuklja, “Computational design of fused heterocyclic energetic materials.“, APS March Meeting, Baltimore, MD, March 14-18, 2016.
10. 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.
9. 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.
8. 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.
7. 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.
6. 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.
5. 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.
4. 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.
3. 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.
2. 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.
1. 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.

 

 

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Department of Materials Science | A. James Clark School of Engineering | University of Maryland