Professor Maija Kukla

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Publications

Books, Book Chapters, Invited and Review papers

  1. E.A.Kotomin, Yu.Mastrikov, R.Merkle, M.M.Kuklja, A. Roytburd, J.Maier, First-principles calculations of oxygen vacancy formation and migration energies in mixed conducting BSCF perovskites, Invited paper for Solid State Ionics, 188 (2011) 1–5.
  2. Maija M. Kuklja, Prospective US-Russia Collaboration in Science and Technology, 2010, 1-75.
  3. A.V.Kimmel, P.V.Sushko, and M.M.Kuklja , The structure and decomposition chemistry of isomer defects in a crystalline DADNE, Invited paper for Journal of Energetic Materials, 28, 128-140, 2010.
  4. Maija M. Kuklja and Sergey N. Rashkeev, Molecular mechanisms of Shear-strain Sensitivity of Energetic Crystals DADNE and TATB, Invited paper for Journal of Energetic Materials, 28, 66-77, 2010.
  5. Maija M. Kuklja and Sergey N. Rashkeev, Modeling of defect induced phenomena in energetic materials, book chapter in Hydrostatic Compression of Energetic Materials, editors: S. Peiris and G. Piermarini, Springer-Verlag, Chapter 8, pp. 322-361 (2008).
  6. M.M.Kuklja, F.J.Zerilli, and P.Sushko, Embedded Cluster Model: Application to Molecular Crystals, Invited paper for MRS Proceedings, 800, Symposium AA, Synthesis, Characterization and Properties of Energetic/Reactive Nanomaterials; Editors: R.W. Armstrong, N.N. Thadhani, W.H. Wilson, J.J. Gilman, Z. Munir, R.L. Simpson, 211-222 (2004).
  7. M.M.Kuklja, On the Initiation of Chemical Reactions by Electronic Excitations in Molecular Solids, Invited review paper, Applied Physics A-Materials Science and Processing 76 (3), 359-366 (2003).
  8. Maija M. Kuklja, Modeling of Fundamental Properties of Organic Molecular Crystals using Hartree-Fock and Density Functional Theory Methods, Invited paper at International Workshop on Computational Physics, pp. 30-31 (St-Petersburg State University, St-Petersburg, Russia, August, 2003).
  9. M.M.Kuklja, How Point and Line Defects Affect Detonation Properties of Energetic Materials, APS meeting, Invited paper for APS conference proceedings, in Shock Compression of Condensed Matter, edited by M.D.Furnish, N.N.Thadhani, and Y.Horie, v.620, N1, 454-459, (American Institute of Physics, 2002).
  10. M.A.Monge, R.Gonzalez, A.I.Popov, R.Pareja, Y.Chen, E.A.Kotomin, M.M. Kuklja, The Dynamics of the Hydride Ion in MgO Single Crystals, Invited paper for Defects and Diffusion Forum, 1999, special issue: Diffusion in Ceramics - Ten Years of Research, editor: D.J.Fisher (Scitec Publications, Switzerland) v.169-170, pp.1-11 (1999).

Journal Articles

  1. Onise Sharia and Maija M. Kuklja, Ab initio modeling of decomposition chemistry of gaseous and crystalline β-HMX, to appear in J. Phys. Chem. B, (2011).
  2. E. D. Aluker, A. G. Krechetov, A.Y. Mitrofanov, D. R. Nurmukhametov, and M. M. Kuklja, Laser initiation of energetic materials: selective photoinitiation regime in PETN, J. Phys. Chem. C, 115 (14), 6893-6901, (2011).
  3. Onise Sharia and Maija M. Kuklja, Ab initio kinetics of gas-phase decomposition reactions, J. Phys. Chem. A, 2010, 114 (48), pp 12656–12661.
  4. Yuri A. Mastrikov, Maija M. Kuklja, Eugene A. Kotomin, and Joachim Maier, First-principles modelling of complex perovskite (Ba1-xSrx)(Co1-yFey)O3-δ for solid oxide fuel cell and gas separation membrane applications, Energy and Environmental Science, 2010, 3, 1544–1550.
  5. F.J.Zerilli and M.M.Kuklja, Ab initio equation of state of the organic molecular crystal: β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX), J. Phys. Chem. A, 2010, 114(16) 5372-5376.
  6. Maija M. Kuklja and Sergey N. Rashkeev, Self-Accelerated Mechanochemistry in Nitroarenes, J. Phys. Chem. Lett., 2010, 1, 363–367.
  7. Ligen Wang and Maija M. Kuklja, First-principles study of small aluminum clusters: Oxygen adsorptions, oxidation and phase stability, Journal of Physics and Chemistry of Solids,71(2), 140-144 (2010).
  8. Maija M. Kuklja and Sergey N. Rashkeev, Interplay of decomposition mechanisms at shear-strain interface, J. Phys. Chem. C (letters), 2009, 113 (1), 17-20.
  9. N. Zimbovskaya and M.M.Kuklja, Vibration-induced inelastic effects in the electron transport through multisite molecular bridges, J. Chem. Phys., 131, 114703 (2009).
  10. A.V.Kimmel, P.V.Sushko, A.L.Shluger, and M.M.Kuklja, Modeling proton transfer and polarons in molecular crystal diamino-dinitroethylene, Phys. Rev. B, 80, 134108 (2009).
  11. A.V.Kimmel, P.V.Sushko, A.L.Shluger, and M.M.Kuklja, The effect of molecular and lattice structure on hydrogen transfer in molecular crystals diamino-dinitroethylene and triamino-trinitrobenzene, J. Phys. Chem. A 112 (19), 4496-4450 (2008).
  12. A.V.Kimmel, P.V.Sushko, A.L.Shluger, and M.M.Kuklja, An effect of charged and excited states on the decomposition of 1,1-diamino-2,2-dinitroethylene molecules, J. Chem. Phys., 126, 234711 (2007).
  13. Yu. Skryl, Anna Belak and Maija M. Kuklja, Shock-induced polarization in distilled water, Phys. Rev. B 76, 064107 (2007).
  14. Maija M. Kuklja, Sergey N. Rashkeev, Shear-strain induced chemical reactivity of layered molecular crystals, Appl. Phys. Lett. 90, 151913 (2007).
  15. F.J.Zerilli and M.M.Kuklja, Ab initio Equation of State of an Organic Molecular Crystal: 1,1-diamino-2,2-dinitroethylene, J. Phys. Chem. A, 2007, 111(9) pp. 1721 – 1725.
  16. F.J.Zerilli, J. Hooper and M.M.Kuklja, Ab initio studies of crystalline nitromethane under high pressure, J. Chem. Phys. 126, 114701, (2007).
  17. Maija M. Kuklja, Sergey N. Rashkeev, Shear-strain induced structural and electronic modifications of the molecular crystal 1,1-diamino-2,2-dinitroethylene: Slip-plane flow and band gap relaxation, Phys. Rev. B 75 104111, (2007).
  18. M. M. Kuklja, S. N. Rashkeev and F.J. Zerilli, Shear-strain induced decomposition of 1,1-diamino-2,2-dinitroethylene, Appl. Phys. Letters 89, 071904 (2006).
  19. F.J.Zerilli and M.M.Kuklja, First Principles Calculation of the Mechanical Compression of Two Organic Molecular Crystals, J. Phys. Chem. A, 110, 5173-5179 (2006).
  20. Yu. Skryl and M.M.Kuklja, Diffusion of Point Defects in Shocked Molecular Crystals, Phys. Rev. B 71, 094109 (2005).
  21. B.Martuzans, Yu. Skryl, M.M. Kuklja, Dynamic response of the electron-hole system in shocked silicon. Latvian Journal of Physics and Technical Sciences, N4, pp. 59-68 (2003).
  22. M.M.Kuklja, F.J.Zerilli, S.M.Peiris, Ab initio 0K isotherm for crystalline 1,1-diamino-2,2-dinitroethylene, J. Chem. Phys., 118 (24), 11073-11078 (2003).
  23. S.N.Rashkeev, M.M.Kuklja, F.J.Zerilli, Electronic excitations and decomposition of Diamino-dinitroethylene, Appl. Phys. Letters, 82 (9) 1371 (2003).
  24. B.Martuzans, Yu. Skryl, M.M.Kuklja, Dynamic response of the vacancy system in shocked solids, Latvian Journal of Physics and Technical Sciences, N6, pp 47-67 (2002).
  25. B.Martuzans, Yu. Skryl, M.M.Kuklja, The structure of the shock wave front in solids, Latvian Journal of Physical and Technical Sciences, N3, 40-49 (2002).
  26. A.B.Kunz, M.M.Kuklja, T.R.Botcher, and T.P.Russel, Initiation of Chemistry in Molecular Solids by Processes Involving Electronic Excited States, Thermochimica Acta. Special edition: Energetic Materials, v. 384, pp.279-284 (2002).
  27. M.M.Kuklja, Thermal Decomposition of Solid Cyclotrimethylene Trinitramine, Journal of Physical Chemistry B, v.105, 10159-10162 (2001).
  28. M.M.Kuklja, B.P. Aduev, E.D. Aluker, V.I. Krasheninin, A.G.Krechetov, and A.Yu.Mitrofanov, The role of electronic excitations in explosive decomposition of solids, J. of Appl. Phys., v.89, N7, 4156-4166 (2001).
  29. M.M.Kuklja and A.B.Kunz, Electronic structure of molecular crystals containing edge dislocations, J of Appl. Phys., v.89, N9, 4962-4970 (2001).
  30. M.M.Kuklja and A.B.Kunz, Compression-induced effect on the electronic structure of cyclotrimethylene trinitramine containing an edge dislocation, J of Appl. Phys., v.87, N5, pp.2215-2218 (2000).
  31. M.M.Kuklja, Defects in Yttrium Aluminum Perovskite and Garnet Crystals: Atomistic Study, Journal of Physics: Condensed Matter, v.12, N13, pp.2953-2967 (2000).
  32. M.M. Kuklja, A.B. Kunz, E.H. Younk, B.P. Aduev, E.D. Aluker, Luminescence of lead azide induced by the electron accelerator pulse, Journal of Luminescence, v.91. N1-2, pp.41-48 (2000).
  33. B.P. Aduev, E.D. Aluker, G.M. Belokurov, A.N.Drobchik, A.N.Krechetov, A.Yu.Mitrofanov, M.M. Kuklja, A.B. Kunz, E.H. Younk. Lead azide pre-explosive luminescence, Russian Physics Journal, 43, N3, pp. 181-184 (2000).
  34. B.P. Aduev, E.D. Aluker, G.M.Belokurov, A.N.Drobchik, A.N.Krechetov, A.Yu. Mitrofanov, M.M. Kuklja, A.B. Kunz, E.H. Younk, Pre-explosive luminescence of lead azide, Izv. Vysh. Uch. Zaved. (in Russian), Physics, N3, pp.17-21 (2000).
  35. M.M.Kuklja, Defect Calculations for Yttrium Aluminum Perovskite and Garnet Crystals, in Defect and Surface-induced Effects in Advanced Perovskites edited by G.Borstel et al, (Kluwer Academic Publishers, Netherlands, 2000), pp.61-66.
  36. M.M.Kuklja, E.V.Stefanovich and A.B.Kunz, An excitonic mechanism of detonation initiation in explosives, J. of Chem. Physics, v.112, N7, pp. 3417-3423, (2000).
  37. M.M.Kuklja and A.B.Kunz, Simulation of the defects in energetic materials. III. Structure and properties of the RDX crystal with vacancy complexes, J. of Phys. Chemistry, v.103, N40, pp. 8427-8431 (1999).
  38. M.M.Kuklja and A.B.Kunz, Ab initio simulation of defects in energetic materials. I. Molecular vacancy structure in RDX crystal, J. of Phys. and Chem. of Solids, v.61 N1, pp.35-44 (2000).
  39. M.M.Kuklja and A.B.Kunz, Ab initio simulation of defects in energetic materials. II. Hydrostatic compression of cyclotrimethylene trinitramine, J. of Appl. Phys., v.86 N8, pp.4428-4434 (1999).
  40. R.Gonzalez, M.A.Monge, J.E.Munoz Santiuste, R.Pareja, Y.Chen, E. Kotomin, M.M.Kuklja, A.Popov, Photoconversion of F-type centers in thermochemically reduced MgO single crystals, Phys. Rev. B v.59 n.7, p.4786-90 (1999).
  41. M.M.Kuklja, E.V.Stefanovich, E.A.Kotomin, A.I.Popov, R.Gonzalez, Y.Chen, Ab initio and semi-empirical simulation of hydrogen defects in MgO crystals, Phys. Rev. B. v.59 n.3, p. 1885 (1999).
  42. M.M.Kuklja, R.Pandey, Atomistic modeling of native point defects in Yttrium Aluminum Garnet crystals, J. of Am. Ceram. Soc. v. 82, N10, pp. 2881-86 (1999).
  43. E.A. Kotomin, P.W.M. Jacobs, N.E. Christensen, T. Brudevoll, M.M. Kuklja, and A.I. Popov, Calculations of Diffusion Energies for Defects in MgO Crystals, in Defect and Diffusion Forum, v.143‑147, pp. 1231‑1236, Scitec Publications, Switzerland. (1997)
  44. M.M.Kuklja, E.A.Kotomin, A.I.Popov. Semi‑empirical simulations of F center diffusion in KCl crystals. J. of Physics and Chemistry of Solids, 58 (1) 103‑106 (1997).
  45. A.I.Popov, E.A.Kotomin, M.M.Kuklja. Quantum Chemical Calculations of the Electron Center Diffusion in MgO Crystals. Phys. Stat. Sol., (b) 195, 61-66 (1996).
  46. R.I.Eglitis, M.M.Kuklja, E.A.Kotomin, A.Stashans, A.I.Popov. Semi‑empirical simulations of the electron centers in MgO crystal. Comput. Material Science, vol.5, N1, 298-306 (1996).
  47. E.A.Kotomin, M.M. Kuklja, R.I.Eglitis, A.I.Popov. Quantum Chemical Simulations of the Optical Properties and Diffusion of Electron Centers in MgO Crystals. Materials Science & Engineering B, vol. 37, 212-214 (1996).
  48. M.M.Kuklja, E.A.Kotomin, A.I.Popov. Theoretical Simulations of the Electron Center Diffusion in MgO Crystals. Latv. J. of Phys. and Tech. Sciences, N5, pp.28‑36 (1995).
  49. L.Kantorovich, E.Heifets, A.Livshicz, M.Kuklja, P.Zapol. Theoretical analysis of hole self‑trapping in ionic solids. Application to the KCl crystal. Phys. Rev. B., vol. 47, pp.14875‑14885 (1993).

Peer-reviewed Conference Proceedings

  1. R.V. Tsyshevskiy, O. Sharia, M.M. Kuklja, Effect of impurities on optical properties of Pentaerythritol Teranitrate, (submitted to APS SCCM proceedings, 2011)
  2. Onise Sharia and Maija M. Kuklja, Comparative analysis of decomposition reactions in gaseous and crystalline β-HMX, (submitted to APS SCCM proceedings, 2011)
  3. M.M. Kuklja, Yu. Mastrikov, S.N. Rashkeev, and E.A. Kotomin, The Structural Disorder and Lattice Stability of (Ba,Sr)(Co,Fe)O3 Complex Perovskites ECS Transactions, Volume 35 (1), Solid Oxide Fuel Cells 12 (SOFC-XII), 2077-2084, (2011).
  4. E. A. Kotomin, R. Merkle, Yu. A. Mastrikov, M.M. Kuklja, J. Maier, First Principles Modeling of Oxygen Incorporation into SOFC Cathode and Oxygen Permeation Membranes ECS Transactions, Volume 35 (1), Solid Oxide Fuel Cells 12 (SOFC-XII), 823-830, (2011).
  5. Onise Sharia and Maija M. Kuklja, Effect of defects on initiation of chemistry in HMX, in Shock Compression of Condensed Matter - 2009, edited by M.L.Elert, W.T.Buttler, M.D.Furnish, W.W.Anderson, and W.G.Proud, AIP conference proceedings 1195, (American Institute of Physics, Melville, New York, 2009), p.353-356.
  6. Maija M. Kuklja and Sergey N. Rashkeev, Autocatalytic decomposition at shear-strain interfaces, in Shock Compression of Condensed Matter - 2009, edited by M.L.Elert, W.T.Buttler, M.D.Furnish, W.W.Anderson, and W.G.Proud, AIP conference proceedings 1195, (American Institute of Physics, Melville, New York, 2009), p.365-368.
  7. L.Wang, M.Kuklja, Oxidation phase diagram of small aluminum clusters based on first-principles calculations, in Shock Compression of Condensed Matter - 2009, edited by M.L.Elert, W.T.Buttler, M.D.Furnish, W.W.Anderson, and W.G.Proud, AIP conference proceedings 1195, (American Institute of Physics, Melville, New York, 2009), p.773-776.
  8. Rotraut Merkle, Yuri A. Mastrikov, Eugene Heifets, Eugene A. Kotomin, Maija M. Kuklja, Joachim Maier, Oxygen incorporation reaction into mixed conducting perovskites: a mechanistic analysis for (La,Sr)MnO3 based on DFT calculations, ECS Transactions, 25 (2) 2753-2760 (2009).
  9. Maija M. Kuklja and Sergey N. Rashkeev, Molecular instability at the shear-stress interface, 18th DYMAT Technical Meeting Proceedings, Cavendish Laboratory University of Cambridge, UK, 1723-1728, (2009).
  10. A.V.Kimmel, P.V.Sushko, A.L.Shluger, and M.M.Kuklja, Decomposition chemistry in crystalline DADNE, 11th International Seminar New Trends in Research of Energetic Materials, University of Pardubice, Pardubice, Czech Republic, April, (2008).
  11. A.V.Kimmel, P.V.Sushko, A.L.Shluger, and M.M.Kuklja, Charge and excitation-triggered decomposition of DADNE, 17th DYMAT Technical Meeting Proceedings, The High Rate Mechanical Properties of Energetic Materials, their Binders or Simulants, Cavendish Laboratory University of Cambridge, UK, 35, (2007).
  12. F.J.Zerilli and M.M.Kuklja, Ab Initio Equation of State for β-HMX, AIP Conference Proceedings, 955, Editors: M. L. Elert, M. D. Furnish, R. Chau, N. Holmes, J. Nguyen, 437-440 (2007).
  13. A.V.Kimmel, P.V.Sushko, A.L.Shluger, and M.M.Kuklja, An effect of charged and excited states on the decomposition of 1,1-diamino-2,2-dinitroethylene, AIP Conference Proceedings, 955, Editors: M. L. Elert, M. D. Furnish, R. Chau, N. Holmes, J. Nguyen, 389-392 (2007).
  14. F.J.Zerilli and M.M.Kuklja, Equation of State of 1,1-diamino-2,2-dinitroethylene from First Principles, AIP Conference Proceedings, 845, Editors: M.D. Furnish, M.Elert, T.P. Russell, C.T. White, 183-186 (2006).
  15. Maija M. Kuklja, Frank Zerilli, and Sergey Rashkeev, The atomic and electronic structure of defects in 1,1-diamino-2,2-dinitroethylene, AIP Conference Proceedings, 845, Editors: M.D. Furnish, M.Elert, T.P. Russell, C.T. White, 535-538 (2006).
  16. Yuri Skryl, Anna Belak, and Maija M. Kuklja, Shock Induced Polarization in Binary Electrolytes, AIP Conference Proceedings, 845, Editors: M.D. Furnish, M.Elert, T.P. Russell, C.T. White, 355-358 (2006).
  17. F.J.Zerilli and M.M.Kuklja, Thermodynamic Properties of Organic Molecular Crystals from First Principles, AIRAPT-EHPRG, International Conference on High Pressure Science and Technology, Karlsruhe, Germany, 2005.
  18. F.J.Zerilli and M.M.Kuklja, Ab initio 0K isotherm for organic molecular crystals, AIP Conference Proceedings, 706(1), 123-126 (2004).
  19. M.M.Kuklja, S.N.Rashkeev, F.J.Zerilli, Ab initio calculations of the electronic structure of 1,1-diamino-2,2-dinitroethylene, AIP Conference Proceedings, 706(1), 363-366 (2004).
  20. Yu. Skryl, M.M.Kuklja, Numerical simulation of electron and hole diffusion in shocked silicon, AIP Conference Proceedings, 706(1), 267-270 (2004).
  21. Suhithi M. Peiris, Chak P. Wong, Maija M. Kuklja and Frank J. Zerilli, DiAminoDiNitroEthylene (FOX-7): Equation of State and Structural Changes at High Pressure, Fifth International Symposium on behaviour of dense media under high dynamic pressures 2003 proceedings, 2003.
  22. S.M.Peiris, C.P.Wong, M.M.Kuklja, F.J.Zerilli, Equation of state and structural changes in diaminodinitroethylene from experimental studies and ab initio quantum calculation, 12th International Detonation Symposium Proceedings, pp.1-8, (2002).
  23. Yu. Skryl, M.M.Kuklja, Numerical Simulation of the Vacancy Diffusion in Shocked Crystals, APS conference proceedings, in Shock Compression of Condensed Matter, edited by M.D.Furnish, N.N.Thadhani, and Y.Horie, v. 620, N1, 599-602 (American Institute of Physics, 2002).
  24. M.M.Kuklja, Electronic Excitations in Initiation of Chemistry in Molecular Solids, in Advances in Materials Theory and Modeling-Bridging Over Multiple-Length and Time Scales, Materials Research Society Symposium Proceedings, Symposium AA, Spring-2001,Volume 677, AA2.4.1-AA2.4.6, editors: L. Colombo, V. Bulatov, F. Cleri, L. Lewis, N. Mousseau, 2001, Materials Research Society.
  25. M.M.Kuklja, Chemical decomposition of solid RDX, 2001 International Conference on Computational Nanoscience Proceedings, Editors: M.Laudon and B.Romanowicz, (Computational Publications, Boston, Geneva, San Francisco, 2001), also published in Nanotech 2001 v.2, Chapter 4: Molecules and Molecular Materials, 73-76.
  26. M.M.Kuklja, Electronic Structure Modifications Induced by Nanosize Lattice Imperfections in Molecular Crystals, 2001 International Conference on Computational Nanoscience and Nanotechnology Proceedings, Editors: M.Laudon and B.Romanowicz, (Computational Publications, Boston, Geneva, San Francisco, 2001), also published in Nanotech 2001 v.2, Chapter 4: Molecules and Molecular Materials, 65-68.
  27. M.M.Kuklja and A.B.Kunz, Modeling of Shock Compression of RDX with defects, in Shock Compression of Condensed Matter-1999, edited by M.D.Furnish, L.C.Chhabildas, and R.S.Hixson (American Institute of Physics, 2000), pp.401-404.
  28. D.E.Zwitter, M.M.Kuklja, A.B.Kunz, A Computation of the Frequency Dependent Dielectric Function for Energetic Materials, in Shock Compression of Condensed Matter-1999, edited by M.D.Furnish, L.C.Chhabildas, and R.S.Hixson (American Institute of Physics, 2000), pp. 405-408.
  29. M.M.Kuklja and A.B.Kunz, An effect of hydrostatic compression on defects in energetic materials: ab initio modeling, in Multiscale Modelling of Materials, edited by V.V.Bulatov, T.D.Rubia, R.Pjillips, E.Kaxiras, N.Ghoniem, Materials Research Society Symposium Proceedings, v.538, pp.347-352 (1999).

 


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