2-5 October 2018
Radisson Blu Latvija Conference & Spa Hotel
Europe/Riga timezone

Prof. Maija M. Kuklja

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

Prof. Maija M. Kuklja
National Science Foundation, Arlington, VA
Understanding Chemical Reactions Triggered by Defects on Energetic Materials and Interfaces. Insight from Quantum Chemistry

Education

Ph.D. Chemical Physics University of Latvia, Riga, Latvia (04/96)
M.S. Physics, M.S. Mathematics Education University of Latvia, Riga, Latvia (06/88)

Professional Experience

Program Director (2002 – present), National Science Foundation, Arlington, VA

Office of the Director, Office of International Science and Engineering (02/2011 - present)

  • Develop national strategy, policy, and implementation of NSF programs and activities for enhancing international collaborative opportunities for US institutions, researchers, faculty, and students
  • Oversee NSF interactions with Germany, UK, France, Austria, Portugal, Spain, Italy, Baltic States, Russia and all post-Soviet countries
  • Create, fund, and cultivate international collaboration programs for faculty and students (PIRE, IRES)
  • Serve on NSF coordinating committee for the Science and Technology Centers (STC) NSF-wide program

Office of the Director, Office of Integrative Activities: (03/2008 – 02/2011)

  • Managed Experimental Program to Stimulate Competitive Research, including:
    • Research Infrastructure Improvement Grants (to improve competitiveness of individual US states)
    • Co-funding across NSF, Outreach and Workshops, and Strategic Planning

Directorate for Mathematical and Physical Sciences, Division of Materials Research (12/02- 04/2008)

  • Designed and implemented national strategy and oversaw investments for materials research; managed multidisciplinary external research programs, including:
    • Materials Research Science and Engineering Centers (MRSEC) (DMR program): www.mrsec.org
    • Nanoscale Science and Engineering Centers (NSEC) (NSF-wide program): www.nsf.gov
    • Partnerships for Research and Education in Materials (PREM) (DMR program): www.mrsec.org/prem

Embassy Science Fellow

US Embassy in Tbilisi, Georgia (10-11/2016)
Science Consultant to the US Government upon request of the State Department

  • Evaluated work and portfolio of Shota Rustavely National Science Foundation of Georgia
    • Developed vision for Georgian national S&T strategy and significantly assisted with its implementation
    • Wrote a report to detail specific recommendations on priorities and directions in S&T in Georgia

Embassy in Moscow, Russian Federation (05-07/2010)
Science Consultant to the US Government upon request of the State Department, http://moscow.usembassy.gov

  • Prepared a holistic analysis of the status of nanotechnology in Russia to promote US-RF collaboration
    • Wrote the benchmark report on a Prospective US-Russia Collaboration in Science and Technology

Research Interests

Condensed Matter Physics, Solid State Chemistry, and Materials Science, including but not limited to:

  • Design of novel targeted materials; Energy storage and Conversion; Catalysis;
  • Analytical theory and computer simulations; Development of multi-scale computational techniques;
  • Ultra-fast processes in materials; Behavior of condensed matter in extreme conditions; Explosions;
  • Molecular, Energetic, and Multifunctional materials; Defects, Deformations, Surfaces, and Interfaces;
  • Modeling of the electronic structure, resonance phenomena, optics, and spectroscopy of solids;

Publications

  • More than 140 peer-reviewed publications; 138 other technical reports
  • 18 monographs, book chapters, invited and review articles
  • 345 presentations at international conferences and professional meetings, including 167 invited lectures
  • On October of 2017, based on web of science data, total citations – 2900, h-index – 34, i10-index – 65.

Academic Experience

Professor (Adjunct) (12/07 - present) Department of Materials Science and Nuclear Engineering, A. James Clark School of Engineering, University of Maryland, College Park, MD

  • Securing funding for and mentoring a group of 3 - 7 postdoctoral scholars and graduate students
  • Performing and publishing original research, representing university at international conferences

Professor (Adjunct) (01/05 - 06/11) Physics Department, University of Nevada, Las Vegas, NV
Researcher Scientist (10/01 - 2/03) Naval Surface Warfare Center, Indian Head, MD and University of Maryland, Center for Energetic Concepts Development, Dept. of Mech. Engineering

Research Faculty (06/99-09/01), Office of Naval Research Fellow (08/97-06/99)
Dept of Electrical and Computer Engineering, Michigan Technological University, Houghton, MI, USA

Teaching experience

  • Design and deliver recurring webinar series and workshops on a variety of topics, including:
    • How to get funding from NSF: individual PI, centers, groups, facilities, special programs, etc.
    • Funding opportunities for international collaborations
    • How to procure co-funding from multiple agencies
  • Tutor high school and undergraduate students in English, physics, mathematics, financial management, etc.
  • Designed and delivered introductory and advanced university courses in physics, chemistry, mathematics, and engineering at the graduate and undergraduate level (1993-2001)
  • Led multiple outreach programs focused on encouraging young women and minorities to pursue STEM careers

Memberships and Selected Honors

  • Member of Latvian Academy of Science
  • Serve as advisory resource to the White House Office of Science and Technology Policy
  • Nominating Committee Chair, APS Shock Compression of Condensed Matter Executive Board (2009-11)
  • NSF OIA Director’s Performance award (2008, /09, /13, /14, /15)
  • NSF Director’s Award for Excellence in Collaborative Integration (2008)
  • NSF MPS Assistant Director’s bonus for Outstanding Performance (2002, /03, /04, /05, /06, /07)
  • NSF Director’s Award for Program Management Excellence (2005)
  • Member of Materials Research Society, American Physical Society, and American Chemical Society

Selected research funding

  • NSF Independent Research and Development awards (2002-2013, and annually thereafter)
  • ONR/ONR Global “Control of Sensitivity of Energetic Materials to Initiation via Laser Irradiation” (PI, Grant N00014-16-1-2346, $450K, 6/01/2016-5/31/2019)
  • Defense Threat Reduction Agency (DTRA), “In Operando Mechanistic Studies Involving Reactions of CWA Simulants with Filtration/Destruction Materials” (co-PI, with PI B. Eichhorn and others, HDTRA11510005, $5M, 2015-2019)
  • ONR “Computational Design of Energetic Materials with High Performance and Tunable Sensitivity” (PI, Grant N00014-16-1-2069, $300K, 1/1/2016-12/31/2017)
  • US Department of State, US-Russia Peer-to-Peer Dialog program, “Innovative Ways to Interactive Online Engineering: The U.S. - Russia Partnership for Research and Education in Energy Materials” (PI, Grant S-RS500-13-GR206, $100K, 10/2013-5/2015)
  • ONR “Understanding Covetics; the Process of Conversion and the Properties of Ag, Cu and Al Covetics” (co-PI, with PI Salamanca-Riba of UMD; Grant N00014-14-1-0042, $600K, 2014-2015)
  • US Department of State workshop “Enhancing US University Partnerships through Effective Grant Writing”, Tashkent, Uzbekistan, March, 2014 (PI, Grant S-OES-12-IA-0012, $20K, 2014-2015)
  • ONR “Computational and Experimental Design of Energetic Materials with High Performance and Tunable Sensitivity” (PI, Grant N00014-12-1-0529, $450K, 2012-2015)
  • DARPA “Covetics; New Materials with High C Content and High Corrosion Resistance for Electrodes, for Photovoltaics and Batteries, and for Sensors and Actuators” (co-PI, with PI Salamanca-Riba of UMD; 6-months seed grant DARPA/ARO; Contract W911NF-13-1-0058, $130K, 2013)
  • DoD ONR “Sensitivity to Explosive Initiation of Chemistry in Molecular Energetic Materials” (PI, Contract N00014-09-1-0225, $260K, 2009-2011)
  • ARO MURI “Effect of Defects on Mechanisms of Initiation and Energy Release in Energetic Molecular Crystals,” (Co-PI, with M. Nicol, PI; my role was to lead and coordinate all theory effort and collaborations, Contract W911NF-05-1-0266, $1.8M, 2005-2010)
  • DoD NSWC-IH “Effect of Small Aluminum Particles on Chemistry of High Explosives” (PI, Contract N00174-04-2-0006, $120K, 2008-2009)
  • DOE LLNL “Electronically Excited States in High Explosive Single Crystals,” (PI, collaboration of MRI at LLNL and Michigan Tech University, $60K, 2000-2001)
  • MTU grant to support Distinguished International Researcher/Lecturer Series (1999-2000)
  • NATO Advanced Study Institute Fellowship "New trends in Materials Chemistry" Il Chiocco, Lucca, Italy (Fall/1995)
  • UNESCO Research Fellowship, International Center for Theoretical Physics Research Grant, Trieste, Italy, “Semi-empirical modeling of point defects in MgO crystal” (Fall/1994)
  • National Research Council of Latvia, National Graduate Study Award Fellowship, University of Latvia (1994-96)
  • International Science Foundation and National Council of Science of Latvia, several Travel and Research Grants (1993-96)

Publications

Monographs, Book Chapters, Invited and Review papers

  1. E. A. Kotomin, R. Merkle, Yu. A. Mastrikov, M. M. Kuklja, J. Maier, The Effect of (La,Sr)MnO3 Cathode Surface Termination on Its Electronic Structure, ECS Transactions, 77 (10) 67-73 (2017), 10.1149/07710.0067ecst ©The Electrochemical Society.
  2. R.Tsyshevsky, A. Zverev, A. Mitrofanov, S. Rashkeev, M.M. Kuklja, Photochemistry of the α-Al2O3-PETN interface, invited concept paper for Molecules: special issue Photoactive Molecules, Molecules 2016, 21, 289; doi:10.3390/molecules21030289.
  3. R.Tsyshevsky, O.Sharia, M. Kuklja, Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of Decomposition Mechanisms of Organic Nitro Energetic Materials, Invited review, Molecules, special issue 20th Anniversary of Molecules—Recent Advances in Organic Chemistry, Molecules 2016, 21, 236; doi:10.3390/molecules21020236.
  4. M.M.Kuklja, Quantum-Chemical Modeling of Energetic Materials: Chemical Reactions Triggered by Defects, Deformations, and Electronic Excitations, invited review to special issue Advances in Quantum Chemistry: Energetic Materials - Vol 68, edited by John R. Sabin and Erkki Brändas, Elsevier Inc., 2014, pp. 71-146.
  5. Philip Pagoria, Maoxi Zhang, Ana Racoveanu, Alan DeHope, Roman Tsyshevsky, and Maija M. Kuklja, Synthesis of 3-(4-Amino-1,2,5-oxadiazol-3-yl)-4-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole, Invited paper Molbank 2014, 2014(2), M824.
  6. R. Tsyshevsky, M.M.Kuklja, Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling, Invited paper for Molecules, Special Issue Computational Chemistry, 2013, 18(7), 8500-8517 (doi:10.3390/molecules18078500, http://www.mdpi.com/1420-3049/18/7/8500).
  7. M.M. Kuklja, E. A. Kotomin, R. Merkle, Yu. A. Mastrikov, J. Maier, Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells, Invited perspective Phys. Chem. Chem. Phys., 2013, 15, 5443-5471.
    This publication was featured in MSE UMD Newsletter “"Closing the Field": Surprising Discovery Means Researchers Need to Re-Think Pursuit of Materials for Fuel Cell Cathodes”: http://www.mse.umd.edu/news/news_story.php?id=7196
  8. E. A. Kotomin, R. Merkle, Yu. A. Mastrikov, M. M. Kuklja, J. Maier, Energy Conversion—Solid Oxide Fuel Cells: First-Principles Modeling of Elementary Processes in Computational Approaches to Energy Materials, Editors: C. Richard A. Catlow, Alexey A. Sokol and Aron Walsh, 2013, John Wiley & Sons, Ltd. pp. 149-186.
    This publication was featured in MSE UMD Newsletter “Kukla Contributes Expertise in Fuel Cell Modeling to New Book”: http://mse.umd.edu/news/news_story.php?id=7181
  9. 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.
  10. Maija M. Kuklja, Prospective US-Russia Collaboration in Science and Technology, Embassy Science Fellow Report, Department of State, National Science Foundation, Arlington, VA, 2010, 1-75.
  11. 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 J. of Energetic Materials, 28, 128-140, 2010.
  12. Maija M. Kuklja and Sergey N. Rashkeev, Molecular mechanisms of Shear-strain Sensitivity of Energetic Crystals DADNE and TATB, Invited paper for J. of Energetic Materials, 28, 66-77, 2010.
  13. 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).
  14. 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).
  15. 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).
  16. 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).
  17. 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).
  18. 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. Roman Tsyshevsky, Philip Pagoria, Maoxi Zhang, Ana Racoveanu, Damon Parrish, Aleksander A. Smirnov, and Maija M. Kuklja, Comprehensive End-to-End Design of Novel High Energy Density Materials: I. Synthesis and Characterization of Oxadiazole Based Heterocycles, submitted to JPCC, 2017, accepted, to appear.
  2. Roman Tsyshevsky, Philip Pagoria, Aleksander A. Smirnov, and Maija M. Kuklja, Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions, submitted to JPCC, 2017, accepted, to appear.
  3. Tang, Xin; Hicks, Zachary; Wang, Linjie; Gantefoer, Gerd; Fairbrother, D. Howard; Bowen, Jr., Kit Hansell; Tsyshevsky, Roman; Sun, Jianwei; Kuklja, Maija, Decomposition of Dimethyl Methylphosphonate by Size-Selected (MoO3)3 Clusters, submittedt to PCCP, 2017
  4. Lena Trotochaud, Roman Tsyshevsky, Scott Holdren, Kenan Fears, Ashley R. Head, Yi Yu, Osman Karslıoğlu, Sven Pletincx, Bryan Eichhorn, Jeffrey Owrutsky, Jeffrey Long, Michael Zachariah, Maija M. Kuklja, and Hendrik Bluhm, Spectroscopic and Computational Investigation of Room Temperature Decomposition of a Chemical Warfare Agent Simulant on Polycrystalline Cupric Oxide, Chem. Mat., 2017, 29 (17), pp 7483–7496, DOI: 10.1021/acs.chemmater.7b02489
  5. Jeffery M. Keisler, Christy M. Foran, Maija M. Kuklja, and Igor Linkov, Multi Criteria Solution to NSF Experimental Program to Stimulate Competitive Research (EPSCoR), 2017, Environ Syst Decis. DOI 10.1007/s10669-017-9650-9.
  6. M.M.Kuklja, O. Sharia, R.Tsyshevsky, Manifestations of two-dimensional electron gas in molecular crystals, Surface Science 657, 20-27, 2017.
  7. Cherner, Y. E., Kuklja, M. M., Cima, M. J., Rusakov, A. I., Sigov, A. S., & Settens, C. (2017). The Use of Web-based Virtual X-Ray Diffraction Laboratory for Teaching Materials Science and Engineering. MRS Advances, 1-6, doi: 10.1063/1.4971519.
  8. Y. E. Cherner, M. M. Kuklja, L. W. Hobbs, S. V. Vasilev, I. N. Fedorov, A. S. Sigov, Use of a Virtual Multifunctional X-Ray Diffractometer for Teaching Science and Engineering Courses, 2014 American Society for Engineering Education.
  9. Fenggong Wang, Roman V Tsyshevsky, Anton S Zverev, Anatoly Y Mitrofanov, Maija M Kuklja, Can a Photo-Sensitive Oxide Catalyze Decomposition of Energetic Materials? J. Phys. Chem. C 2017, 121, 1153−1161.
  10. Roman Tsyshevsky, Anton S Zverev, Anatoly Y Mitrofanov, Natalya N Ilyakova, Mikhail V Kostyanko, Sergey V Luzgarev, Guzel G Garifzianova, Maija M Kuklja, Role of Hydrogen Abstraction Reaction in Photocatalytic Decomposition of High Energy Density Materials, Journal of Physical Chemistry C, 120(43), 24835-24846, 2016.
  11. Ashley R. Head, Roman Tsyshevsky, Lena Trotochaud, Yi Yu, Line Kyhl, Osman Karslıoǧlu, Maija M. Kuklja, Hendrik Bluhm, Adsorption of Dimethyl Methylphosphonate on MoO3: The Role of Oxygen Vacancies, J. Phys. Chem. C 2016, 120, 29077−29088.
  12. Ashley R. Head, Roman Tsyshevsky, Lena Trotochaud, Bryan Eichhorn, Maija M. Kuklja, Hendrik Bluhm, Electron spectroscopy and computational studies of dimethyl methylphosphonate, Journal of Physical Chemistry A 120 (12), 1985-1991, 2016.
  13. Salamanca-Riba R.A. Isaacs, J. Wan, K. Gaskell, Y. Jiang, M. Wuttig, A.N. Mansour, S.N. Rashkeev, M. Kuklja, M. LeMieux, P.Y. Zavalij, J. Santiago, L. Hu, Sp2 Carbon in Al- 6061 and Al-7075 alloys in the form of Crystalline Graphene Nanoribbons, Carbon, V. 107, 2016, 56–66..
  14. Igor Linkov, Sankar Basu, Cathleen Fisher, Nancy Jackson, Adam C. Jones, Maija M. Kuklja, Benjamin D. Trump, Diplomacy for Science: Strategies to Promote International Collaboration, Perspective in Environ Syst Decis., Springer, 2016, DOI 10.1007/s10669-016-9614-5.
  15. Joost, W.J., Ankem, S., Kuklja, M.M. Interaction between oxygen interstitials and deformation twins in alpha-titanium, Acta Materialia, 105 (2016) 44-51.
  16. L.G. Salamanca-Riba, R.A. Isaacs, J. Wan, K. Gaskell, Y. Jiang, M. Wuttig, A.N. Mansour, S.N. Rashkeev, M. Kuklja, M. LeMieux, P.Y. Zavalij, J. Santiago, L. Hu, Three Dimensional Epitaxy of Carbon Nanostructures in Silver, Advanced Functional Materials, 2015, 25, 4768–477
  17. R. Tsyshevsky, S. Rashkeev, M. Kuklja, Defect states at organic–inorganic interfaces: Insight from first principles calculations for pentaerythritol tetranitrate on MgO surface. Surface Science, 2015, 637, 19-28.
  18. Roman Tsyshevsky, Philip Pagoria, and Maija M. Kuklja, Computational Design of Novel Energetic Materials: dinitro-bis-triazolo-tetrazine (DNBTT), J. Phys. Chem. C 2015, 119, 8512−8521.
  19. William Joost, Sreeramamurthy Ankem, Maija M. Kuklja, A Modified Embedded Atom Method Potential for the Titanium-Oxygen System, Modelling Simul. Mater. Sci. Eng. 23 (2015) 015006 (18pp).
  20. R. Tsyshevsky, P. Pagoria, M. Zhang, A. Racoveanu, A. DeHope, D. Parrish and M. M. Kuklja, Searching for Low-Sensitivity Cast-Melt High-Energy-Density Materials: Synthesis, Crystal Structure, and Decomposition Kinetics of 3,4-Bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole-1-oxide (BNFF), J. Phys. Chem. C, 2015, 119 (7), pp 3509–3521.
  21. M. Kuklja, R. Tsyshevsky, O. Sharia, Effect of polar surfaces on decomposition of molecular materials, J. Am. Chem. Soc., 2014, 136 (38), pp 13289–13302.
  22. R.Tsyshevsky, O.Sharia, M. Kuklja, Optical Absorption Energies of Molecular Defects in Pentaerythritol Tetranitrate Crystals: Quantum Chemical Modeling, J. Phys. Chem. C, 2014, 118 (46), pp 26530–26542.
  23. Y. Cherner, M. Kukla, O. Bunina, L. Hobbs, Customizable Virtual X-Ray Laboratory: An Innovative Tool for Interactive Online Teaching and Learning, Acta Cryst. (2014), A70, C1272.
  24. R.Tsyshevsky, O.Sharia, M. Kuklja, Energies of Electronic Transitions of PETN molecules and crystals, J. Phys. Chem. C, 2014, 118 (18), 9324–9335.
  25. M.M. Kuklja, E.A. Kotomin, O. Sharia, Y.A. Mastrikov, J. Maier, Radiation defects in complex perovskite solid solutions, Nuclear Instruments and Methods in Physics Research B, 326, 243-246, 2014.
  26. E. D. Aluker, A. G. Krechetov, A. Y. Mitrofanov, A. S. Zverev, and M. M. Kuklja, Topography of Photochemical Initiation in Molecular Materials, Molecules 2013, 18, 14148-14160.
  27. R.Tsyshevsky, O. Sharia, M. Kuklja, Thermal Decomposition Mechanisms of Nitroesters: Ab Initio Modeling of Pentaerythritol Tetranitrate, J. Phys. Chem. C 2013, 117, 18144−18153.
  28. O. Sharia, R. Tsyshevsky, M.M.Kuklja, Surface-accelerated decomposition chemistry of d-HMX, J. Phys. Chem. Lett., 2013, 4, 730–734.
  29. Yu. A. Mastrikov, R. Merkle, E. A. Kotomin, M. M. Kuklja, J. Maier, Formation and migration of oxygen vacancies in La1-xSrxCo1-yFeyO3-d perovskites: insight from ab initio calculations and comparison with Ba1-xSrxCo1-yFeyO3-d, Phys Chem Chem Phys, 2013, 15, 911—918.
  30. M.M. Kuklja, Yu. Mastrikov, B. Jansang, and E.A. Kotomin, First principles calculations of (Ba,Sr)(Co,Fe)O3-d structural stability, Solid State Ionics, 2013, 230, 21–26 .
  31. O. Sharia, M.M.Kuklja, Rapid materials degradation induced by surfaces and voids: ab initio modeling of b-octotetramethylene tetranitramine, J. Am. Chem. Soc. 2012, 134, 11815-11820.
    This publication was featured in JACS spotlight “Theoretical Studies Shed Light on Energetic Materials Degradation”: http://pubs.acs.org/doi/abs/10.1021/ja307358m
    This publication was featured in MSE UMD Newsletter “New Approach Will Help Explain and Control Energetic Materials Degradation”: http://www.mse.umd.edu/news/news_story.php?id=6781
    This publication was featured in DOE BES report, NERSC science highlights Selected user accomplishments,” January, 2013.
  32. M.M. Kuklja, Yu. Mastrikov, B. Jansang, and E.A. Kotomin, The intrinsic defects, disordering, and structural stability of (Ba1-xSrx)(Co1-yFey)O3-δ perovskite solid solutions, J. Phys. Chem. C, 116, 18605−18611 (2012).
  33. Edward D. Aluker, Alexander G. Krechetov, Anatoliy Y. Mitrofanov, Anton S. Zverev, and Maija M. Kuklja, Understanding the thermal mechanism of laser initiation of energetic materials J. Phys. Chem. C, 116, 24482−24486 (2012).
    This publication was featured in ONR Energetic Materials (code 35) Bulletin and Newsletter (the story is available from ONR upon request)
  34. O. Sharia, M.M.Kuklja, Surface-enchanced Decomposition Kinetics of Molecular Materials Illustrated with Cyclotetramethylene-Tetranitramine, J. Phys. Chem. C, 116 (20) 11077-11081 (2012).
  35. R. Merkle, Yu. Mastrikov, E. Kotomin, M. M. Kuklja, Maier, First Principles Calculations of Oxygen Vacancy formation and migration in Ba1-xSrxCo1-yFeyO3- perovskites, J Electrochemical Society, 159 (2) B219-B226 (2012).
  36. Onise Sharia and Maija M. Kuklja, Ab initio modeling of decomposition chemistry of gaseous and crystalline b-HMX, J. Phys. Chem. B, 115 (44), 12677-86, (2011).
  37. 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).
  38. Onise Sharia and Maija M. Kuklja, Ab initio kinetics of gas-phase decomposition reactions, J. Phys. Chem. A, 2010, 114 (48), pp 12656–12661.
  39. 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.
    This publication was featured in UMD news: http://www.mse.umd.edu/newsletters/techtracks-sp11.pdf
    This publication was featured in MSE of UMD Newsletter “Breakthrough in Solid Oxide Fuel Cell Research”: http://www.mse.umd.edu/news/news_story.php?id=5104
  40. 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.
  41. Maija M. Kuklja and Sergey N. Rashkeev, Self-Accelerated Mechanochemistry in Nitroarenes, J. Phys. Chem. Lett., 2010, 1, 363–367.
  42. 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).
  43. 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.
  44. N. Zimbovskaya and M.M.Kuklja, Vibration-induced inelastic effects in the electron transport through multisite molecular bridges, J. Chem. Phys., 131, 114703 (2009).
  45. 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).
  46. 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).
  47. 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).
  48. Yu. Skryl, Anna Belak and Maija M. Kuklja, Shock-induced polarization in distilled water, Phys. Rev. B 76, 064107 (2007).
  49. Maija M. Kuklja, Sergey N. Rashkeev, Shear-strain induced chemical reactivity of layered molecular crystals, Appl. Phys. Lett. 90, 151913 (2007).
  50. 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.
  51. F.J.Zerilli, J. Hooper and M.M.Kuklja, Ab initio studies of crystalline nitromethane under high pressure, J. Chem. Phys. 126, 114701, (2007).
  52. 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).
  53. 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).
  54. 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).
  55. Yu. Skryl and M.M.Kuklja, Diffusion of Point Defects in Shocked Molecular Crystals, Phys. Rev. B 71, 094109 (2005).
  56. 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).
  57. 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).
  58. S.N.Rashkeev, M.M.Kuklja, F.J.Zerilli, Electronic excitations and decomposition of Diamino-dinitroethylene, Appl. Phys. Letters, 82 (9) 1371 (2003).
  59. 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).
  60. 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).
  61. 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).
  62. M.M.Kuklja, Thermal Decomposition of Solid Cyclotrimethylene Trinitramine, Journal of Physical Chemistry B, v.105, 10159-10162 (2001).
  63. 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).
  64. 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).
  65. 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).
  66. 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).
  67. 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).
  68. 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).
  69. 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).
  70. 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.
  71. 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).
  72. 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).
  73. 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).
  74. 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., 86 (8), pp.4428-4434 (1999).
  75. 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).
  76. 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., 59(3), p. 1885 (1999).
  77. M.M.Kuklja, R.Pandey, Atomistic modeling of native point defects in Yttrium Aluminum Garnet crystals, J. of Am. Ceram. Soc. 82(10), pp. 2881-86 (1999).
  78. 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)
  79. 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).
  80. 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).
  81. 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, 5(1), 298-306 (1996).
  82. 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).
  83. 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).
  84. 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., 47, pp.14875‑14885 (1993).

Peer-reviewed Conference Proceedings

  1. Anatoly Mitrofanov, Anton Zverev, Roman Tsyshevsky, Mikhail Kostyanko, Sergey Luzgarev, Guzel Garifzianova, Maija Kuklja, Photochemical initiation of PETN doped by organic carbonyl initiators, NTREM, 20TH INTERNATIONAL SEMINAR “NEW TRENDS IN RESEARCH OF ENERGETIC MATERIALS”, University of Pardubice, Pardubice, Czech Republic, April 26 - 28, 2017. This paper received a best presentation award of NTREM.
  2. Aleksandr Smirnov, Maija Kuklja, To Possibility of using the heat of explosive transformation for the blast action estimation. Part 1: Individual explosives and their mixtures, NTREM, 20TH INTERNATIONAL SEMINAR “NEW TRENDS IN RESEARCH OF ENERGETIC MATERIALS”, University of Pardubice, Pardubice, Czech Republic, April 26 - 28, 2017
  3. Aleksandr Smirnov, Maija Kuklja, On the Use of Heat of Explosion for Blast Action Estimate. Individual Explosives and their Mixtures, NTREM, Pardubice, Czech Republic, 2017.
  4. M. M. Kuklja, R. Tsyshevsky, O. Sharia, Elucidation of High Sensitivity of δ-HMX: New Insight from First Principles Simulations, Shock Compression of Condensed Matter – 2015, AIP Conf. Proc. 1793, 070007-1–070007-6; 2017, doi: 10.1063/1.4971595
  5. R. Tsyshevsky, P. Pagoria, M. M. Kuklja, Searching for New Energetic Materials: Computational Design of Novel Nitro-Substituted Heterocyclic Explosives, Shock Compression of Condensed Matter – 2015, AIP Conf. Proc. 1793, 030028-1–030028-6; 2017, doi: 10.1063/1.4971486
  6. S. Rashkeev, R. Tsyshevsky, M. M. Kuklja, Achieving Tunable Sensitivity in Composite High-Energy Density Materials, Shock Compression of Condensed Matter – 2015, AIP Conf. Proc. 1793, 040025-1–040025-5; 2017, doi: 10.1063/1.4971519
  7. Maija M. Kuklja, Roman Tsyshevsky, and Onise Sharia, Comparative Analysis of Defect-Induced Effects on Thermal Stability of β- and δ-HMX: First Principles Modeling, Fifth International Detonation Symposium proceedings, ONR, Arlington, VA, ONR-43-280-15, 1271-1278, (2014).
  8. Roman Tsyshevsky, Philip Pagoria and Maija M. Kuklja, Synthesis and thermal stability of the novel explosive materials BNFF, BNFF-1 and ANFF-1, Fifth International Detonation Symposium proceedings, ONR, Arlington, VA, ONR-43-280-15, 1470-1476, (2014).
  9. R.V. Tsyshevskiy, O. Sharia, M.M. Kuklja, Effect of impurities on optical properties of Pentaerythritol Teranitrate, AIP Conf. Proc. 1426, 1183-1186 (2012).
  10. Onise Sharia and Maija M. Kuklja, Comparative analysis of decomposition reactions in gaseous and crystalline β-HMX, AIP Conf. Proc. 1426, 1223-1226 (2012).
  11. M.M.Kukla, Sensitivity to Explosive Initiation of Chemistry in Molecular Energetic Materials, ONR Program Review Proceedings, pp. 1–50, (2011).
  12. 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).
  13. 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).
  14. 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.
  15. 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.
  16. 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.
  17. 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).
  18. 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).
  19. 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).
  20. 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).
  21. F.J.Zerilli and M.M.Kuklja, Ab Initio Equation of State for b-HMX, AIP Conference Proceedings, 955, Editors: M. L. Elert, M. D. Furnish, R. Chau, N. Holmes, J. Nguyen, 437-440 (2007).
  22. 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).
  23. 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).
  24. 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).
  25. 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).
  26. 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.
  27. F.J.Zerilli and M.M.Kuklja, Ab initio 0K isotherm for organic molecular crystals, AIP Conference Proceedings, 706(1), 123-126 (2004).
  28. 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).
  29. Yu. Skryl, M.M.Kuklja, Numerical simulation of electron and hole diffusion in shocked silicon, AIP Conference Proceedings, 706(1), 267-270 (2004).
  30. 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 behavior of dense media under high dynamic pressures 2003 proceedings, 2003.
  31. 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).
  32. 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).
  33. 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,
  34. 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.
  35. 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.
  36. 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.
  37. 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.
  38. 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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