Plenary presentations:

Director for Science of the European Spallation Source (ESS) in Lund
ESS and its contributions to future functional materials and nanotechnology ​​​​​​​

Prof. Dr. Andreas Schreyer is the Director for Science of the European Spallation Source (ESS) in Lund, Sweden since 2016. Before he joined ESS, he was head of the Institute of Materials Research at the Helmholtz-Zentrum Geesthacht, Germany and director of the German Engineering Materials Science Center (GEMS).

He also was the speaker of the Helmholtz research program “Research with Photons, Neutrons, and Ions” (PNI) coordinating the research with these three probes at all major large scale facilities in Germany. Prof. Schreyer teaches at Hamburg University since 2001. He received his venia legendi (professoral degree) in 2000 and his Ph.D in 1994 from the Ruhr-University Bochum. He was awarded a Heisenberg stipend of the Deutsche Forschungsgemeinschaft in 2000, a Feodor Lynen stipend of the Alexander von Humboldt foundation in 1998 and the prize for the best Ph.D. thesis of the Ruhr-University Bochum in physics in 1994.

Prof. Schreyer's research focuses on the analysis of lightweight materials, biomaterials, and magnetic nanostructures with X-rays and neutrons at large scale facilities. During his career he has been heavily involved with the design, construction and scientific use of scattering and imaging experiments at neutron and synchrotron sources. He has lead the construction of experiments at the Institute Laue Langevin in Grenoble, France, the PETRA III synchrotron storage ring at DESY, Hamburg and the Heinz-Maier-Leibnitz Zentrum in Garching, Germany. He now is responsible for the scientific experiments and infrastructure at the European Spallation Source in Lund, Sweden.

GSI Helmholtzzentrum and Technische Universität Darmstadt, Germany

Material science and nanostructures produced with GeV heavy ions ​​​​​​​​​​​​​​

Christina Trautmann is the head of the Materials Research Department of the GSI Helmholtz Center in Darmstadt (Germany) who operates a large scale accelerator facility for swift heavy ions.

Christina graduated in physics at the Technische Universität in Munich and received her PhD from the University of Frankfurt. Her research activities cover interaction processes of energetic, MeV to GeV, heavy ions with matter with focus on ion-beam induced modifications including defect and track formation in different material classes, performance limits of materials applied in high-dose environment and exposed to prolonged radiation (e.g., outer space, nuclear waste storage, reactor or accelerator environment, etc.) and the question how solids respond to the simultaneous exposure to pressure and ion beams. Together with her group and students from the TU Darmstadt, Christina operates several beamlines at the GSI accelerator facility and provides support to internal and external users for irradiation experiments that are dedicated to materials science including in-situ sample analysis by microscopic and spectroscopic techniques. She also promotes heavy ion beams for ion-track nanotechnology where the ion beam is used as tool for producing high-aspect-ratio micro- and nanostructures such as nanochannels and nanowires with tailored properties.

Christina teaches at the Technische Universität Darmstadt and is Editor of the Journal Nuclear Instruments and Methods in Physics Research, Section B, Beam Interactions with Materials and Atoms.

More information under: https://www.gsi.de/en/work/research/appamml/materials_research.htm

Physics Department & CICECO, University of Aveiro, Portugal

School of Natural Sciences and Mathematics, Ural Federal University, Ekaterinburg, Russia
Nanoscale Piezoelectric Materials: Structure, Properties, Applications 

Dr. Andrei Kholkin is one of the world leaders in the characterization and imaging of functional materials with the emphasis on ferroelectrics and multiferroics. He received his PhD degree in Solid State Physics from the A. F. Ioffe Physical-Technical Institute (St. Petersburg, Russia). Afterwards he held research positions in Leibniz Institute for Solid State and Materials Research (Germany), Swiss Federal Institute of Technology (Switzerland) and Rutgers University (USA). He is currently research coordinator and head of the advanced microscopy of functional materials laboratory of the CICECO-Aveiro Institute of Materials of the University of Aveiro (Portugal). His group develops multifunctional materials (including ferroelectrics, multiferroics and polar biomaterials) and scanning probe microscopy techniques for their study. He is a co-author of about 500 technical papers in this area including multiple reviews and book chapters. He was a coordinator of three European projects on functional materials and currently serves as an Associate Editor-in-Chief for the IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control (TUFFC). He is a member of editorial boards of several scientific journals and serves in advisory boards of international conferences on ferroelectrics. He is a member of the Ferroelectric Committee of IEEE and was a recipient of the “Excellency” award from the Portuguese Foundation for Science and Technology. Dr. Kholkin is IEEE Fellow for his achievements in the development of electromechanical characterization tools and got a Ferroelectrics Recognition award from IEEE.

Head of the Kanbar Laboratory for Nanomaterials, Bar-Ilan University
Making the Hospital a Safer Place by the Sonochemical coating of all its Textiles and Medical Devices with Antibacterial Nanoparticles ​​​​​​​

Prof. Em. Aharon Gedanken obtained his M. Sc. from Bar-Ilan University, and his Ph. D. degree from Tel Aviv University, Israel. After his postdoctoral research at USC in Los Angeles. He got a lecturer position at BIU on Oct. 1975. He spent two sabbatical years at AT&T Bell Laboratories in 1980-8l, and 1987-88 as well as a summer in 1984. He also has done research at NIDDK, NIH in the summers of 1989, 1990 and 1991. In 1994 he switched his research interest from Spectroscopy to Nanotechnology. His special synthetic methods of nanomaterials include: Sonochemistry, Microwave Superheating, Sonoelectrochemistry, and Reactions under Autogenic Pressure at Elevated Temperatures (RAPET). Since 2004 he is mostly focused on the applications of nanomaterials. Gedanken has published 790 per-reviewed manuscripts in international journals, and has applied for 42 Patents. His H-Index is 86 according to the WEB of SCIENCE. Gedanken has served as the Department Chairman as well as the Dean of the Faculty of Exact Sciences at Bar-Ilan University. He is on the editorial boards of 5 international journals. He still leads a group of 13 research people. He was a partner in five EC (European Community) FP7 projects one of them, SONO, was coordinated by him. This project was announced by the EC as a “Success Story”. He is a partner in PROTECT a textile project in Horizon 2020. He was the Israeli representative to the NMP (Nano, Materials, and Processes) committee of EC in FP7. He was awarded the prize of the Israel Vacuum Society in 2009 and the Israel Chemical Society for excellence in Research in Feb. 2013.

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: 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).
 

Professor at the Optoelectronics Research Centre, University of Southampton, UK

Advancing the art of femtosecond laser writing ​​​​​​​​​​​​​​

Peter G. Kazansky studied physics in Moscow State University and received Ph.D. under supervision of Nobel Laureate for the invention of laser A.M. Prokhorov from the General Physics Institute in 1985. He was awarded the Leninskii Komsomol Prize in 1989 for the pioneering work on "Circular photogalvanic effect in crystals". From 1989 to 1993 he led a group in the GPI, which unraveled the mystery of light-induced frequency doubling in glass. In 1992 he joined the ORC at the University of Southampton where since 2001 he is a professor pursuing his interests in new optical materials and phenomena. More recently he pioneered the field of ultrafast laser nanostructuring in glass leading to invention of “5D memory crystal,” which holds a Guinness world record for the most durable data storage medium. From 2014 he is also a director of the International Centre of Laser Technologies in Mendeleev University of Technical Technologies. He served as Vice-Chair of the Committee on Glasses for Optoelectronics of International Commission on Glass and is a Fellow of Optical Society of America.

Invited presentations:

MAX IV Laboratory
MAX IV laboratory in Lund, Sweden: research portfolio, present status expected performance 

Konstantin Klementiev studied solid state physics in Moscow Engineering-Physics Institute and received his doctor’s degree in 1998 with work in high temperature superconductivity and XAFS as the main experimental technique. While working as a postdoc and beamline scientist at DESY/Hamburg, he became more and more interested in methods and instrumentation in synchrotron radiation applications. Consequently, this interest resulted in the development of a ray-tracing and wave propagation toolkit xrt comprising physical models of synchrotron radiation sources and x-ray optics along with associated analysis tools (xrt.readthedocs.io). This development influenced and also gained from the design, assembly and commissioning of two XAFS/XES beamlines, first at Alba synchrotron and then at MAX IV, while he was working as beamline principal in Barcelona (2006-2013) and Lund (from 2013). His present focus is in bringing Balder – the XAFS/XES beamline of MAX IV – into full user operation.

Institute of Physics, University of Tartu, Estonia

A Role of Large Scale Facilities in the Development of Novel Functional Materials ​​​​​​​

Marco Kirm, born 1965, is a professor of experimental physics at Institute of Physics, University of Tartu. He graduated University of Tartu cum laude as a physicist in 1991 and obtained his PhD „ Spectroscopy of highly charged ions, small molecules and solids under VUV excitation”, supervised by Prof. Indrek Martinson, at Lund University in 1995. During 1997-2004 he worked at Hamburg University in the group of Prof. Georg Zimmerer as a post-doctoral researcher. As a beam-line scientist he was responsible for operation of the famous SUPERLUMI station (HASYLAB, DESY), designed for luminescence spectroscopy in VUV. Since 2004 after returning to Estonia, Marco Kirm has been in duties of a research director and director of Institute of Physics at University of Tartu. He was a Vice Rector for Research of University of Tartu during 2012-2017. In 2012 Marco Kirm was elected to the Latvian Academy of Sciences as a foreign member. In 2013 he received Baltic Assembly medal for the development of cooperation between Baltic States.

His research interests cover wide range of novel functional wide gap materials (incl. nanomaterials) applicable as LED phosphors, scintillators. He is also carrying out research on basic phenomena such as relaxation processes of electronic excitations and their dynamics by luminescence spectroscopy in wide time, temperature and energy range; ultrafast radiative processes (applications in PET tomography); creation of radiation defects in wide gap solids. He also focuses on novel optical diagnostics methods for thin dielectric films, optical materials and actively contributes to development luminescence spectroscopy setups under synchrotron radiation in Lund and Hamburg. His publication list includes 244 papers cited more than 3000 times (h-index 30) in the Web of Science.

In European Research Area he has been acting as an Estonian representative at the COST (Cooperation in Science and Technology, EU) in “Materials science, physics and nanosciences” domain committee. The INTERREG Baltic Sea Region innovation projects “Science Link” (2011-2014) and “Baltic Tram” (2016-2019) with a focus on access of large scale facilities and university labs by enterprises for their R&D are under the leadership of Marco Kirm in Estonia.   

He has been organising various international scientific and educational events as chairperson: European Science Olympiade EUSO2016 (Tartu, May 7-14, 2016); 9th International Conference on Luminescent Detectors and Transformers of Ionizing Radiation – LUMDETR 2015 (20-25.09.2015, Tartu); Conference on functional materials and nanotechnologies FM&NT-2013 (in Tartu, April 21-24, 2013) and the most recent FM&NT-2017 held in Tartu April, 24 – 27, 2017.

Marco Kirm’s continuously updated complete CV can be found at the Estonian Research Portal.

Department of Materials Science and Chemical Engineering, Stony Brook University and Division of Chemistry, Brookhaven National Laboratory
A Neural Network Approach for Structural Characterization of Metal Nanoparticles and Clusters ​​​​​​​

Anatoly Frenkel is a Professor in the Department of Materials Science and Chemical Engineering at the Stony Brook University and a Senior Chemist (Joint Appointment) at the Division of Chemistry, Brookhaven National Laboratory, having joined in the Fall of 2016. Prior to his appointment at SBU, he has held a number of different positions, including Associate and then appointed Full Professor and Chair, Physics Department at Yeshiva University, a Research Scientist and Principal Investigator in Materials Research Laboratory of the University of Illinois at Urbana-Champaign. He received M.Sc. degree from St. Petersburg University and Ph. D. degree from Tel Aviv University (with Prof. A. V. Voronel), all in Physics, followed by a postdoctoral appointment at the University of Washington (with Prof. E. A. Stern). His research interests focus on development and applications of in situ and operando synchrotron methods to solve a wide range of materials problems, with most recent emphasis on catalysis, electromechanical materials, filtration materials, quantum dots, physico-chemical properties of nanoparticles, as well as machine learning methods for structural analysis and design of nanomaterials. He is a founding Principal Investigator and the Spokesperson for the Synchrotron Catalysis Consortium at Brookhaven National Laboratory. He is a Fellow of the American Physical Society and a Fellow of the Empire Innovation Program at the New York State. He is the author of over 300 peer-reviewed publications, which have been cited > 14,000 times, and has given over 250 invited lectures at conferences and university, government and corporate laboratories.

Chemistry Department, Saint -Petersburg State University
Theoretical modeling of point defects in crystals ​​​​​​​

Robert A. Evarestov  graduated St. Petersburg State University  as theoretical  physicsist in 1960. He obtained his PhD in the Department of Theoretical Physics  at St.  Petersburg State  University in 1964 (supervisor Prof. Marija Petrashen, coworker of Academician V.A.Fock), Habilitation degree  -in the same Department in 1977  „Molecular models in the electronic structure theory  of crystals“. From 1968 he woks at the Department of Quantum Chemistry of St. Petersburg State University (Professor – from 1979). In 1990-1994 he was Director of the Chemistry Institute of St. Petersburg  State University, in  1994-1998 he was First Vice Rector of St. Petersburg  State University.  Since 1999 till present time he is Head of Department of Quantum Chemistry of St. Petersburg  State University.    

His research interest cover  symmetry of  crystalline solids (the monograph  „Site Symmetry in crystals„ has been published by Springer in 1993 , second edition in 1997). He is interested also by the application of quantum chemistry methods to perfect and defective crystals (the monograph  „Quantum Chemistry of Solids„ has been  published by Springer in 2007, second edition in 2012).  Now his interests cover symmetry and quantum chemical study of monoperiodic nanostructures (nanotubes, nanowires).  His monograph „Theoretical Modeling of Inorganic Nanostructures. Symmetry and ab-initio calculations of nanolayers, nanotubes and nanowires“  has been  published by Springer in 2015.

He is Foreign Member of Latvian Academy of Science (from 2005), Humboldt Foundation Awardee (1998). His publication list includes over 280 papers indexed in WOS and  cited more than 2600  times, his Hirsh index is 28(Web of Science data, December 2016).

Institute of Physics, Polish Academy of Sciences (Warsaw, Poland)

Lviv Polytechnic National University (Lviv, Ukraine)
Photoluminescence quantum yield as a test of quantum cutting processes in down-converting phosphors ​​​​​​​

Research Interests

Optical and thermally activated spectroscopy of point defects, transition metal and rare earth ions in complex oxide crystals with garnet, perovskite and other types of structure. Energy and charge transfer processes between point defects and activator ions in the crystals. Photochromic properties of the crystals. Optical and luminescent properties of new solid-state laser, scintillator and phosphor materials. Thermally and optically stimulated luminescence for radiation dosimetry.

Current Research Activities

Research project of the European Regional Development Fund (POIG 01.01.02-00-108/09), 2009-2014, Topic: Novel Materials and Innovative Methods for Transformation and Monitoring of Energy (MIME), Principal Investigator.
NATO multi-year Science for Peace Project NUKR.SFPP 984649, 2015-2017, Topic: New Dosimetry for the Triage of People Exposed to Ionizing Radiation.
Project of the Ukrainian Ministry of Education and Science (No. 0117U004443, Acronym: Reader), 2017-2018, Topic: Development of a reader for individual passive OSL dosimetry of ionizing radiation based on YAP:Mn2+ crystals, Project Leader.
Project of the Polish National Science Centre 2015/17/B/ST5/01658, 2016-2019, Topic: Solar spectrum modification via down-conversion based on the ytterbium-doped oxides for photovoltaic applications, Principal Investigator.
Project of the Polish National Science Centre 2016/21/B/ST8/03200, 2017-2019, Topic: New scintillating screens based on single crystalline films of mixed oxides.
Project of the Polish National Science Centre 2017/25/B/ST8/02932, 2018-2020, Topic: Novel converting phosphors based on ceramics, films and epitaxial structures of mixed garnets for high-power white LEDs.

Education and Employment

1992-1998: Higher education in Lviv Polytechnic National University. Specialty: Physics and technology of electronic materials.
M.Sc. degree in Electronic Techniques, 1998. Thesis topic: Investigation of point defects in perovskite-type crystals of LaAlO3 and YAlO3.
1998-2001: Ph.D. studies in Lviv Polytechnic National University.
Research stay in Division of Solid State Spectroscopy, Institute of Physics of the Polish Academy of Sciences, Warsaw, Poland (November, 2001 – April, 2002).
Research stay in Department of Structural Studies, Darmstadt Technical University, Darmstadt, Germany (May – June, 2002).
Ph.D. degree in Physics of Semiconductors and Dielectrics, 2003. Thesis topic: Optical properties of radiation and thermally induced defects in YAlO3 and LiNbO3 crystals.
2001-2003: Junior Research Fellow position in R&D Center of Solid State Electronics and Sensors, Lviv Polytechnic National University.
Research stay in the Institute of Physics of the Polish Academy of Sciences, Warsaw, Poland (November, 2003 – June, 2004) in the framework of NATO Advanced (Postdoctoral) Fellowship Program.
2004-2012: Research Fellow position in R&D Center of Solid State Electronics and Sensors, Lviv Polytechnic National University.
2010-2017: Adjunct position in the Institute of Physics PAS, Warsaw, Poland.
2013-2015: Habilitation Fellowship in Lviv Polytechnic National University.
D.Sc. degree in Solid-State Physics, 2016, Lviv Polytechnic National University (Lviv, Ukraine). Thesis topic: Physical properties of the manganese-doped yttrium orthoaluminate for luminescent dosimetry of ionizing radiation.
Nostrification of D.Sc. degree (dr hab.) in Poland, Institute of Electronic Technology, Warsaw, 2017.
2018: Chief Scientist position in Lviv Polytechnic National University.
2018: Professor position in the Institute of Physics PAS.

Honors

Personal 6-month scholarship of the Polish Ministry of Education (2001‑2002).
9-month scholarship (Leonhard – Euler program) funded by German Academic Exchange Service (DAAD) (2002).
NATO Advanced Fellowship for 8-month research stay in the Institute of Physics of the Polish Academy of Sciences, Warsaw, Poland (2003–2004).
Personal 2-year scholarship for young scientists from the Government of Ukraine (2007-2009).
Winner of the annual competition “Best young scientist of Lviv Polytechnic National University” in 2009.
Scientific Secretary of the International Conference on Oxide Materials for Electronic Engineering (OMEE-2009, OMEE-2012, OMEE-2014).
Guest Editor of selected volumes of Acta Physica Polonica A and Solid State Phenomena (2010-2018).
Invited lectures at conferences: IWASOM-2006 (11-14 June, 2006, Gdańsk, Poland); E-MRS 2011 Fall Meeting – Symposium H (Sept. 19-23, 2011, Warsaw, Poland); ICFM-2013 (Sept. 29 - Oct. 5, 2013 Haspra, Crimea, Ukraine); IWASOM-2013 (Gdansk, Poland, 14-19 July, 2013), ICSTAR-2018 (Sept. 23-25, 2018, Tirupati, India).

Senior researcher at the Institute of Physics, University of Tartu, Estonia
New features of hot intraband luminescence 

Vitali Nagirnyi is a recognized expert in the field of time-resolved spectroscopy of wide gap solids under UV, VUV, XUV and X-irradiation. The main directions of his research are related to the investigation of the band structure of wide-gap crystals, relaxation processes and mutual interaction of electronic excitations (incl. the studies under extreme excitation conditions provided by modern free electron lasers and powerful short-wavelength fs-lasers), energy transfer from host matrices to intrinsic and extrinsic (e.g., impurity ions) luminescence centres. He has an extended research experience in working with various pulsed excitation sources such as synchrotron radiation (MAX-Lab, HASYLAB), free-electron laser FLASH (DESY), tunable OPO fs-laser systems (Laser Research Centre, University of Vilnius), electron guns (Tartu), and HHG devises (Saclay). V. Nagirnyi has been one of the leading researchers in a number of national grants awarded by Estonian Research Council and a Centre of Excellence project funded by European Commission and structural funding in Estonia. He has taken an active position in several international collaborations of INCO-COPERNICUS program, Crystal Clear Collaboration at CERN and in several COST actions (“Fast advanced Scintillator Timing” and “Advanced X-ray spatial and temporal metrology”). He is a recognized reviewer of journals Radiation Measurements, Journal of Luminescence, Vacuum, an Editorial Board member of Vacuum and has been a guest Editor of several IEEE TNS special issues. In his publication list, there are 133 papers according to Web of Science database.

A complete CV of Vitali Nagirnyi can be found at the Estonian Research Portal.

Laboratory of Quantum Chemistry and Molecular Simulations, Photochemistry Center RAS, Federal State Institution “Federal research center Crystallography and Photonics Russian Academy of Science” (FRC Crystallography and photonics RAS) FRC C&P RAS Russian Academy of Sciences
Theoretical modeling in nanophotonics ​​​​​​​

SCIENTIFIC TITLE

1992 – Professor (Physical Chemistry), N.N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow.

CURRENT POSITION

Chief researcher, laboratory of Quantum Chemistry and Molecular Simulations, Photochemistry Center RAS, Federal State Institution “Federal research center Crystallography and Photonics Russian Academy of Science” (FRC Crystallography and photonics RAS) FRC C&P RAS Russian Academy of Sciences, ul. Novatorov 7a, Moscow, 119421 Russia, Moscow, full-time (main) job
Professor, Department of Condensed Matter Physics, National Research Nuclear University "MEPhI", Moscow, part-time (second) job

EDUCATION:

1956-1962 D.I. Mendeleev Institute of Chemical Technology, Moscow, Department of Physical and Chemical Engineering, specialty: isotope separation and application technology.

SCIENTIFIC DEGREES

1968 – PhD (Physical Chemistry), Institute of Organoelement Compounds, USSR Academy of Sciences, Moscow. PhD Thesis Title: "π-Electronic Structure of some Conjugated Systems with High Effective Charges on Atoms"
1987 – Dr. Sci. (Physical Chemistry), N.N. Semenov Institute of Chemical Physics, USSR Academy of Sciences, Moscow. Doctoral Thesis Title: "Quantum Chemistry of Catalysis by Metal Complexes"

EMPLOYMENT HISTORY

1962–1968      Institute of Organoelement Compounds, Russian Academy of Sciences. The scope of activity was basic research in the broad field of chemistry of organoelement compounds.
Junior researcher; my duties were quantum-chemical calculations of π-electron compounds.

1968–1972      Moscow Institute of Fine Chemical Technology. The scope of activity was education of students in the field of chemical technology.
Junior researcher; my duties were teaching quantum chemistry to students.

1972–1976      All-Union Research and Development Institute of Oil Chemistry and Processing "VNIPINeft". The scope of activity was research and development in the field of oil chemistry and processing.
Senior researcher; my duties were quantum chemical studies of mechanisms of catalysis by metal complexes.

1976–1988      Institute of Organic Chemistry, Russian Academy of Sciences. The scope of activity was basic research in the broad field of organic chemistry and organic catalysis.
Senior researcher; my duties were quantum chemical studies of mechanisms of catalysis by metal complexes, development of general theory of catalysis by metal complexes.

1988–1997      Institute of Chemical Physics, Russian Academy of Sciences. The scope of activity was basic research in the broad field of chemical physics.
Leading researcher, head of sector, head of laboratory; my duties were quantum chemical studies of mechanisms of photographical processes, photochemistry of dyes.

1997–2016      Photochemistry Center, Russian Academy of Sciences, The scope of activity is photochemistry of dyes, supramolecular systems, and functional materials for optical chemical sensors, organic electronics and photonics.
Head of laboratory, chief researcher; my duties are associated with the development of theoretical research and computational multiscale atomistic simulation of functional organic and hybrid organic-inorganic materials for optical chemical sensors, organic electronics and photonics.

2016–up to now         Photochemistry Center RAS, Federal State Institution "Federal research center Crystallography and Photonics Russian Academy of Science" (FRC Crystallography and photonics RAS) FRC C&P RAS Russian Academy of Sciences Photochemistry Center, Russian Academy of Sciences (from 21.03.2016).
The scope of activity is photochemistry of dyes, supramolecular systems, and functional materials for optical chemical sensors, organic electronics and photonics.
Chief researcher; my duties are associated with the development of theoretical research and computational multiscale atomistic simulation of functional organic and hybrid organic-inorganic materials for optical chemical sensors, organic electronics and photonics.

2009–up to now         Department of Condensed Matter Physics, National Research Nuclear University "MEPhI". The scope of activity is education of students in the broad field of theoretical and experimental physics.
Part-time Professor at the Department of Condensed Matter Physics, my duties are teaching a course on "Quantum Mechanics of Molecular and Extended Systems" to graduate and postgraduate students.

RESEARCH INTERESTS

  • Quantum chemistry methods and applications. Ab initio quantum chemical calculations of molecules, clusters, and reaction paths.
  • First-principles DFT calculations of clusters, thin films, semiconductor surfaces, defects, and impurities;
  • Molecular simulations of molecular assemblies, supramolecular systems; and molecular aggregates.
  • Ab initio calculations of electronic spectra of organic molecules and metal organic complexes, molecular aggregates, and supramolecular systems using wave function and DFT methods.
  • Multiscale atomistic (molecular dynamics and quantum chemistry) simulations of organic and inorganic nanostructured materials for applications in sensing and photonics.

KEY WORDS

Quantum chemistry, molecular dynamics; ab initio, DFT, TDDFT, CASSCF, MCQDPT; electronic spectra, band shapes, line shapes; multiscale atomistic simulation; nano materials; chemical optical sensing, organic electronics and photonics

Web sites: http://www.photonics.ru/; http://mephi.ru/;

CONTACT INFORMATION

Name: Alexander Bagaturyants
Home Address: 119571, Moscow, prosp. Vernadskogo, 117-40
Phone: +7(499)7399872 (stationary), +7(916)5317022
Email: bagaturyants@gmail.com, sasha@photonics.ru

PERSONAL INFORMATION

Date of Birth: 25.11.1939
Place of Birth: Moscow, Russia
Citizenship: Russia
Sex: Male

LIST OF PUBLICATIONS (Currently, 222 publications).

  1. D.A. Bochvar, A.A. Bagaturyants, Conjugation energy and relative stability of borazine and some heterocyclic molecules containing boron and nitrogen atoms. Bull. Acad. Sci. USSR Div. Chem. Sci. 1963, No. 5, 786–788 (in Russian).
  2. D.A. Bochvar, A.A. Bagaturyants, Electronic structure of sydnone and some of its nitrogenous analogs. Zh. Fiz. Khim., 1965, V. 39, No. 7, 1631–1635 (in Russian).
  3. D.A. Bochvar, A.A. Bagaturyants, and A.V. Tutkevich, Electronic structure of isoxazole. Bull. Acad. Sci. USSR, Div. Chem. Sci., 1966, No. 2, 353–354 (in Russian).
  4. D.A. Bochvar, A.A. Bagaturyants, A.V. Tutkevich, L.N. Yakhontov, M.Ya. Uritskaya, D.M. Krasnokutskaya, MO LCAO study of π-electronic structure of 7-azaindole, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1966, No. 2, 354–356 (in Russian).
  5. D.A. Bochvar, A.A. Bagaturyants, and A.V. Tutkevich, Molecular diagrams and conjugation in acyl derivatives of sydnones and sydnone imines. Zh. Fiz. Khim., 1966, V. 40, No. 6, 1366–1368 (in Russian).
  6. D.A. Bochvar, A.A. Bagaturyants, and A.V. Tutkevich, π-Electronic structure of hypothetical hydrocarbon molecules: Cyclopropenyl-cyclopentadienyl and 1,5-dicyclopropenyl-cyclooctatetraene. Theor. Experim. Chem. 1967, V. 3, No. 5, 684–687 (in Russian).
  7. D.A. Bochvar, A.A. Bagaturyants, and A.V. Tutkevich, Electronic structure of conjugated systems with large effective charges. I. Indole and azaindoles. Theor. Experim. Chem. 1967, V. 3, No. 6, 793–798 (in Russian).
  8. V.B. Zabrodin, A.A. Bagaturyants, and S.G. Entelis, Electronic structure of methyl- and phenyl-isothio- and isocyanates. Zh. Fiz. Khim., 1968, V. 42, No. 9, 2324–2327 (in Russian).
  9. D.A. Bochvar and A.A. Bagaturyants, Electronic structure of conjugated systems with large effective charges. II. Sydnone, sydnone imine, and sydnone imine cation. Theor. Experim. Chem. 1969, V. 5, No. 1, 20–25 (in Russian).
  10. D.A. Bochvar and A.A. Bagaturyants, Electronic structure of protonated forms of azaindoles. Theor. Experim. Chem. 1969, V. 5, No. 6, 749–752 (in Russian).
  11. D.A. Bochvar, A.A. Bagaturyants, and V.B. Zabrodin, Application of the PPP method to cumulated type systems: Calculation of RNCO and RNCS molecules. Theor. Experim. Chem. 1969, V. 5, No. 6, 758–759.
  12. E.V. Borisov, L.E. Kholodov, A.A. Bagaturyants, O.A. Subbotina, and V.G. Yashunskii, Investigation of conjugation in sydnones and sydnone imines by the simple MO LCAO method with Pullman parameters. Chem. Heterocycl. Comp. 1970, No. 11, 1456–1464 (in Russian).
  13. A.A. Bagaturyants, Minimization of the total energy in the PPP method taking into account dependence of parameters on bond-order matrix elements. Theor. Experim. Chem. 1971, V. 7, No. 1, 88–91 (in Russian).
  14. D.A. Bochvar, A.A. Bagaturyants, and E.V. Borisov, Investigation of the π-electronic structure of substituted sydnones and sydnone imines by the Huckel method with parameters obtained from calculations by the PPP method. Zh. Fiz. Khim., 1972, V. 46, No. 2, 573 (in Russian).
  15. E.V. Borisov, L.E. Kholodov, A.A. Bagaturyants, and V.G. Yashunskii, Comparison of calculated quantum-chemical characteristics of sydnones and sydnone imines with experimentally observed parameters of molecules. Chem. Heterocycl. Comp. 1971, No. 10, 1407–1412 (in Russian).
  16. A.A. Bagaturyants, N.M. Klimenko, M.E. Dyatkina, Calculation of the ClF5 molecule by the MO method in the NDDO approximation. Zh. Strukt. Khim., 1973, V. 14, No. 4757–761 (in Russian).
  17. E.V. Borisov, V.L. Lebedev, A.A. Bagaturyants, A.M. Taber, I.V. Kalechits, Calculation of allene derivatives by the extended Hueckel method. Zh. Fiz. Khim. 1974, V. 48, No. 7, 1830–1831 (in Russian).
  18. E.V. Borisov, V.L. Lebedev, A.A. Bagaturyants, A.M. Taber, I.V. Kalechits, Calculation of allene conformations by the extended Hueckel method. Zh. Fiz. Khim. 1974, V. 48, No. 7, 1835–1837 (in Russian).
  19. E.V. Borisov, V.L. Lebedev, A.A. Bagaturyants, A.M. Taber, I.V. Kalechits, Study of allene complex formation by the extended Hueckel method. Zh. Fiz. Khim., 1974, V. 48, No. 9, 2328–2330 (in Russian).
  20. S.P. Bondarenko, R.P. Tiger, E.V. Borisov, A.A. Bagaturyants, and S.G. Entelis, Electronic structure and reactivity of arylisocyanates. Zh. Org. Khim., 1974, V. 10, No. 2, 271–276 (in Russian).
  21. V.L. Lebedev, V.A. Korsunov, A.A. Bagaturyants, A.M. Taber, Study of the allene cyclodimerization reaction mechanism by the CNDO method. Zh. Strukt. Khim., 1974, V. 15, No. 6, 1050–1054 (in Russian).
  22. V.L. Lebedev, V.A. Korsunov, A.A. Bagaturyants, Calculation of the electronic structure of 1,2- and 1,3-dimethylenecyclobutanes by the CNDO method. Zh. Fiz. Khim., 1976, V. 50, No. 1, 23–27 (in Russian).
  23. A.F. Pronin, V.G. Kharchenko, A.A. Bagaturyants, On the role of sulfur 3d-orbitals in the thiapyrillium cation. Chem. Heterocycl. Comp., 1976, No. 12, 1627–1629 (in Russian).
  24. S.P. Bondarenko, R.P. Tiger, A.A. Bagaturyants, E.V. Borisov, V.L. Lebedev, Quantum-chemical consideration of the mechanism of urethane formation within the extended Hueckel method. Bull. Acad. Sci. USSR, Div. Chem. Sci., 1977, No. 2, 293–299 (in Rissian).
  25. V.L. Lebedev, A.A. Bagaturyants, I.V. Kalechits, On bridged forms of carbenes and carbocations. Zh. Strukt. Khim. 1978, V. 19, No. 3, 398–404 (in Russian).
  26. V.L. Lebedev, A.A. Bagaturyants, Optimization of semiempirical parameters in the Boyd–Whitehead CNDO method. Zh. Fiz. Khim., 1978, V. 52, No. 5, 1309–1311 (in Russian).
  27. V.L. Lebedev, A.A. Bagaturyants, A.M. Taber, I.V. Kalechits, Study of the electronic structure of allene and related hydrocarbons by the CNDO/BW method with optimized parameters. Zh. Fiz. Khim. 1978, V. 52, No. 5, 1108–1111 (in Rissian).
  28. V.L. Lebedev, A.A. Bagaturyants, Optimization of semiempirical parameters in the Boyd–Whitehead complete neglect of differential CNDO method revisited. Zh. Fiz. Khim., 1978, V. 52, No. 10, 2662–2664 (in Rissian).
  29. O.V. Gritsenko, A.A. Bagaturyants, I.I. Moiseev, Theoretical aspects of coordination of olefins to transition metals. Koord. Khim., 1978, V. 4, No. 12, 1779–1811 (in Rissian).
  30. A.A. Bagaturyants, V.A. Korsunov, N.D. Chuvylkin, G.M. Zhidomirov, Simple algorithm with guaranteed convergence for solution of the SCF MO LCAO equations for closed electron shells., Zh. Fiz. Khim., 1979, V. 53, No. 9. 2340–2341 (in Russian).
  31. V.L. Lebedev, A.A. Bagaturyants, A.M. Taber, I.V. Kalechits, Quantum-chemical study of isomerization in the allene–methylacetylene–cyclopropene system. Bull. Acad. Sci. USSR, Div. Chem. Sci., 1979, No. 3, 491–496 (in Russian).
  32. V.L. Lebedev, A.A. Bagaturyants, A.M. Taber, I.V. Kalechits, Study of the mechanism of thermal cyclodimerization of allene by the Boyd–Whitehead CNDO method with optimized parameters. Zh. Fiz. Khim., 1979, V. 53, No. 11, 2745–2750 (in Russian).
  33. O.V. Gritsenko, V.A. Korsunov, A.A. Bagaturyants, I.I. Moiseev, I.V. Kalechits, V.B. Kazanskii, Quantum-chemical study of reactions catalyzed by metal complexes. I. Electronic structure of trans-XHPd(PH3)2 and trans-XYPd(PH3)2. Kinet. Katal., 1979, V. 20, No. 5, 1146–1150 (in Russian).
  34. G.M. Zhidomirov, A.A. Bagaturyants, I.A. Abronin, Applied quantum chemistry. Calculations of reactivity and mechanisms of chemical reactions. Moscow: Khimiya, 1979. 296 pp. (in Russian).
  35. O.V. Gritsenko, A.A. Bagaturyants, G.M. Zhidomirov, New local approximation of Hartree–Fock exchange potential. Zh. Strukt. Khim. 1980, V. 21, No. 3, 22–27 (in Russian).
  36. I.A. Topol, M.B. Kuzminskii, A.A. Bagaturyants, Electronic structure of atomic metal clusters: Calculation of Cr2 by the SCF Хα scattered wave method. Zh. Fiz. Khim., 1980, V. 54, No. 3, 1142–1146 (in Russian).
  37. S.P. Bondarenko, R.P. Tiger, A.A. Bagaturyants, V.L. Lebedev, S.G. Entelis, Quantum-chemical study of the electronic and geometrical structure of isocyanates and their donor–acceptor complexes with nucleophilic reagents. Zh. Fiz. Khim., 1980, V. 54, No. 6, 1370–1377 (in Russian).
  38. A.A. Bagaturyants, O.V. Gritsenko, G.M. Zhidomirov, On interaction between diffuse and localized orbitals. Zh. Fiz. Khim., 1980, V. 54, No. 12, 2993–3000 (in Russian).
  39. O.V. Gritsenko, A.A. Bagaturyants, I.I. Moiseev, I.V. Kalechits, V.B. Kazanskii, Quantum-chemical study of reactions catalyzed by metal complexes. II. Activation of molecular hydrogen by Рd(II) complexes with oxygen-containing ligands. Kinet. Katal., 1980, V. 21, No. 3, 632–638 (in Russian).
  40. P.A. Berlin, V.L. Lebedev, A.A. Bagaturyants, K.S. Kazanskii, Quantum-chemical modeling of active sites for anionic polymerization of ethylene oxide. Vysokomol. Soed. (A), 1980, V. 22 No. 7, 1600–1606 (in Russian).
  41. M.B. Kuzminskii, A.A. Bagaturyants, Quantum-chemical calculations of atomic metal clusters, INT VINITI, Ser. Kinet. Katal., 1980. V. 8, 91–181 (in Russian).
  42. M.B. Kuzminskii, A.A. Bagaturyants, G.M. Zhidomirov, V.B. Kazanskii, Quantum-chemical calculations of atomic Pd clusters and their interaction with chemisorbed particles: Calculation of Pd...H2 and Pd2...H2 systems by the CNDO method. Kinet. Katal. 1981. V. 22, No. 1151–156 (in Russian).
  43. O.V. Gritsenko, A.A. Bagaturyants, I.I. Moiseev, I.V. Kalechits, V.B. Kazanskii, Quantum-chemical study of reactions catalyzed by metal complexes. III. Electronic structure of Pd(PH3)n phosphine complexes and their interaction with molecular hydrogen. Kinet. Katal., 1981. V. 22, No. 2, 354–358 (in Russian).
  44. O.V. Gritsenko, A.A. Bagaturyants, G.M. Zhidomirov, Method of approximate natural orbitals. Zh. Strukt. Khim., 1981. V. 22, No. 3, 150–152 (in Russian).
  45. O.V. Gritsenko, A.A. Bagaturyants, I.I. Moiseev, V.B. Kazanskii, I.V. Kalechits, Quantum-chemical study of reactions catalyzed by metal complexes. IV. Interaction of PdLn, Pd2L2 и PtLn phosphine complexes with molecular hydrogen. Kinet. Katal., 1981. V. 22, No. 6, 1431–1437 (in Russian).
  46. N.A. Anikin, A.A. Bagaturyants, G.M. Zhidomirov, V.B. Kazanskii, Ab initio calculation of interaction of a CO molecule with a Pd atom by the SCF MO LCAO method. Zh. Fiz. Khim., 1981. V. 55, No. 6, 2030–2034 (in Russian).
  47. A.A. Bagaturyants, N.A. Anikin, G.M. Zhidomirov, V.B. Kazanskii, Ab initio calculation of interaction of molecular hydrogen with a Pd atom. Zh. Fiz. Khim., 1981. V. 55, No. 6, 2035–2039 (in Russian).
  48. A.A. Bagaturyants, M.B. Kuzminskii, G.M. Zhidomirov, A consistent approach to the construction of a model potential for valence electrons. Zh. Fiz. Khim., 1981. V. 55, No. 11, 2752–2758 (in Russian).
  49. A.A. Bagaturyants, N.A. Anikin, G.M. Zhidomirov, V.B. Kazanskii, Ab initio calculation of the model reaction of H2 dissociation addition to a Pd atom. Zh. Fiz. Khim., 1982, V. 56, No. 12, 3017–3022 (in Russian).
  50. N.A. Anikin, A.A. Bagaturyants, G.M. Zhidomirov, V.B. Kazanskii, A simple model of the interaction of saturated compounds with systems containing a transition metal atom: Ab initio calculation of the Рd...СН4 complex. Zh. Fiz. Khim., 1982, V. 56, No. 12, 3003–3007 (in Russian).
  51. O.V. Gritsenko, A.A. Bagaturyants, G.M. Zhidomirov, V.B. Kazanskii, The use of the free electron gas approximation for the estimation of the correlation energy of many-electron systems. Dokl. Akad. Nauk SSSR, 1982. V. 256, No. 5, 1166–1169 (in Russian).
  52. N.A. Anikin, A.A. Bagaturyants, G.M. Zhidomirov, V.B. Kazanskii, Ab initio quantum-chemical study of the model reaction of CO insertion into a Pd–H bond. Zh. Fiz. Khim., 1983. V. 57. No. 3, 653–655 (in Russian).
  53. V.L. Lebedev, A.A. Bagaturyants, G.M. Zhidomirov, V.B. Kazanskii, Quantum-chemical study of СН4 activation by Pt(II) complexes. Zh. Fiz. Khim., 1983. V. 57. No. 5, 1057–1067 (in Russian).
  54. A.A. Bagaturyants, The role of vacant orbitals in the structural nonrigidity of catalytic metal-complex systems. Zh. Fiz. Khim., 1983. V. 57. No. 5, 1100–1106 (in Russian).
  55. N.A. Anikin, A.A. Bagaturyants, V.B. Kazanskii, Ab initio quantum-chemical study of the mechanism of CO reduction by hydrogen on Pd catalysts. Heterogeneous catalysis, Proc. Int. Symp. Heterogen. Catal. Varna. Part 2. Sofia. BAN. 1983, 435–440 (in Russian).
  56. O.V. Gritsenko, R.I. Vysotskaya, A.A. Bagaturyants, V.B. Kazanskii, Role of intramolecular coordination Рd...Рh in the stabilization of the binuclear Pd2(PPh3)2 complex. Koord. Khim. 1984. V. 10. No. 10. 1397–1400 (in Russian).
  57. A.A. Bagaturyants, V.B. Kazanskii, Electronic structure of transition metal carbene complexes. In Khimicheskaya svyaz i stroenie molekul, Moscow: Nauka. 1984. 51–66 (in Russian).
  58. O.V. Gritsenko, M.I. Mitkov, A.A. Bagaturyants, V.B. Kazanskii, Quantum-chemical study of the electronic nature of metal–carbene and metal–alkyl bonds in the series of isoelectronic complexes (C2H5)2M(CH2)(CH3) (M = V, Nb, Ta). Zh. Fiz. Khim. 1984. V. 58. No. 5. 1041–1048 (in Russian).
  59. N.A. Anikin, O.V. Gritsenko, A.A. Bagaturyants, V.B. Kazanskii, Ab initio SCF MO LCAO study of the electronic structure of simple model alkyl and carbene complexes of early first-row transition metals. Zh. Fiz. Khim. 1984. V. 59, No. 1, 1–12 (in Russian).
  60. A.A. Bagaturyants, Quantum chemistry of catalysis by metal complexes. Zh. Fiz. Khim. 1985. V. 59, No. 5, 1118–1135 (in Russian).
  61. O.V. Gritsenko, A.A. Bagaturyants, I.I. Moiseev, V.B. Kazanskii, Electronic structure and reactivity of palladium compounds. Usp. Khim., 1985. V. 54, No. 12, 1945–1970 (in Russian).
  62. A.A. Bagaturyants, Quantum chemistry of catalysis by metal complexes. INT VINITI, ser. Kinet. Katal., 1985. V.14. 1–141 (in Russian).
  63. M.B. Kuzminskii, A.A. Bagaturyants, V.B. Kazanskii, Quantum chemical study of model chemisorbed structures on copper-containing catalysts. I. CuCO and CuCO+. Bull. Acad. Sci. USSR Div. Chem. Sci., 1986. No. 2, 284–287 (in Russian).
  64. M.B. Kuzminskii, A.A. Bagaturyants, V.B. Kazanskii, Quantum chemical study of model chemisorbed structures on copper-containing catalysts. II. Ab initio calculations of CuOН and CuOН+. Bull. Acad. Sci. USSR Div. Chem. Sci., 1986. No. 3, 519–521 (in Russian).
  65. O.V. Gritsenko, M.I. Mitkov, A.A. Bagaturyants, G.L. Kamalov, V.B. Kazanskii, Quantum chemical study of the nature of metal–carbene and metal–olefin bonds in ClnM(C2H4) complexes, M = Mo, Pd. Zh. Fiz. Khim. 1986. V. 60. No. 5, 1176–1183 (in Russian).
  66. I.V. Kiriya, E.A. Mushina, I.A. Borisova, A.A. Bagaturyants, B.A. Krentsel, Quantum chemical study of Ni complexes active in reactions of olefin oligomerization and allene polymerization. Bull. Acad. Sci. USSR Div. Chem. Sci., 1986. No. 6, 1821–1823 (in Russian).
  67. D.B. Kadosov, Unusual structure of Mn2+(F2–)2 manganese tetrafluoride: Ab initio calculation in a double-zeta basis set. Dokl. Akad. Nauk SSSR (Phys. Chem.), 1986. V. 290. No. 5, 387–389 (in Russian).
  68. N.A. Anikin, A.A. Bagaturyants, V.B. Kazanskii, Ab initio calculation of PdH+ and an angular structure of РdН2 in a double-zeta basis set. Zh. Fiz. Khim., 1986. V. 60. No. 5, 1310–1311 (in Russian).
  69. O.V. Gritsenko, A.A. Bagatur'yants, V.B. Kazanskii, Model universal Coulomb hole function for many-electron systems. Int. J. Quant. Chem., 1986, vol. 29. 1799–1813.
  70. O.V. Gritsenko, A.A. Bagatur'yants, G.M. Zhidomirov, On the construction of the effective pair correlation function with the fixed zero value at the points where two electron positions coincide. Int. J. Quant. Chem., 1986, vol. 30. 791–797.
  71. V.M. Akulin, A.A. Bagaturyants, V.D. Vurdov, N.N. Eltsov, G.G. Esadze, G.Ya. Zueva, A.M. Prokhorov, E.M. Khokhlov (in Russian).
  72. V.A. Pavlov, A.A. Bagaturyants, V.B. Kazanskii, E.I. Klabunovskii, Asymmetric hydrogenation in the presence of rhodium bis-diphenylphosphine complexes. I. Stereochemical consideration. Bull. Acad. Sci. USSR Div. Chem. Sci., 1987. No. 3, 508–513 (in Russian).
  73. M.B. Kuzminskii, A.A. Bagaturyants, V.B. Kazanskii, Quantum-chemical study of model chemisorbed structures on copper-containing catalysts. Kinet. Katal., 1987. V. 28. No. 5, 1084–1092 (in Russian).
  74. N.A. Anikin, V.G. Kustov, A.A. Bagaturyants, P.P. Shorygin, V.B. Kazanskii, Ab initio study of the mutual effect of simple and double ТiС and СС bonds. Zh. Fiz. Khim., 1987. V. 61. No. 12, 3285–3291 (in Russian).
  75. N.A. Anikin, G.V. Strashko, A.A. Bagaturyants, V.B. Kazanskii, Ab initio study of Сu(I) carbenoids, their interaction with ethylene, and the ClCuCH2–Cu(Cl)CH2–CuCH2Cl rearrangement. Zh. Fiz. Khim., 1988. V. 62. No. 1, 75–81 (in Russian).
  76. M.B. Kuzminskii, A.A. Bagaturyants, V.B. Kazanskii, Ab initio study of the final stages of methanol synthesis on oxide Сu(I)-containing catalysts in the approximation of molecular models. Zh. Fiz. Khim., 1988. V. 62. No. 3, 804–809 (in Russian).
  77. M.B. Kuzminskii, A.A. Bagaturyants, V.B. Kazanskii, Quantum-chemical study of the role of ZnO in the reaction of methanol synthesis on oxide Сu(I)-containing catalysts in the approximation of molecular models. Bull. Acad. Sci. USSR Div. Chem. Sci., 1988. No. 2, 480–483 (in Russian).
  78. M.I. Petrova, N.A. Anikin, A.A. Bagaturyants, V.B. Kazanskii, Study of the electronic structure of О2–, Сu+, Zn2+ ions in the Cu2O and ZnO lattices by the nonlocal pseudopotential method. Zh. Fiz. Khim., 1988. V.62. No. 12, 3264–3272 (in Russian).
  79. N.A. Anikin, A.A. Bagaturyants, V.B. Kazanskii, Approximation of the Coulomb and exchange operators in the pseudopotential method. Zh. Strukt. Khim. 1989. V. 30. No. 3, 3–10 (in Russian).
  80. A.A. Ginzburg, A.A. Bagaturyants, Transition metal complexes with molecular hydrogen. Metalloorg. Khim., 1989. V. 2. No. 2, 249–275 (in Russian).
  81. M.I. Petrova, A.A. Bagaturyants, V.B. Kazanskii, Theoretical study of chemical shifts in 1s-electron binding energies in Cu2O and ZnO crystals. Zh. Fiz. Khim., 1989. V. 63. No. 6, 1425–1436 (in Russian).
  82. K.Kh. Dzhumakaev, L.K. Abulyaisova, M.G. Finaeva, K.A. Ayapbergenov, A.A. Bagaturyants, Quantum-chemical models of ammonium ions on polymer matrices. Zh. Fiz. Khim., 1989. V. 63. No. 9, 2526–2529 (in Russian).
  83. A.V. Artemev, A.A. Bagaturyants, Yu.Kh. Vekilov, A.V. Nikolaeva, L.K. Fionova, Electronic structure of grain boundaries in silicon. Fys. Tverd. Tela, 1989. V. 31. No. 9, 101–108 (in Russian).
  84. M.V. Alfimov, A.A. Bagaturyants, K.Ya. Burshtein, The use of atom-atom potentials for determining the microstructure of Langmuir–Blodgett films of stearic acid salts. Bull. Acad. Sci. USSR Div. Chem. Sci., 1990. No. 12, 2778–2782 (in Russian).
  85. A.A. Safonov, A.A. Bagaturyants, The use of nonlocal Ag pseudopotential in molecular calculations. Zh. Fiz. Khim., 1991, V. 65, No. 3, 712–715 (in Russian).
  86. N.A. Anikin, A.A. Bagaturyants, V.B. Kazanskii, Modeling of a chlorine anion by a point charge using Сu(I) complexes as examples. Zh. Fiz. Khim., 1991. V. 65. No. 7, 1968–1971 (in Russian).
  87. M.V. Alfimov, A.A. Bagatur'yants, K.Ya. Burshtein, Atom-atom potential calculation on Langmuir–Blodgett films. Structure of stearate films. Thin solid films, 1991, vol. 200, 165–171 (in Russian).
  88. Z.M. Sabirov, A.A. Bagaturyants, Compounds of f-elements. Chemical bond and electronic structure. Usp. Khim. 1991. V. 60, No. 10, 2065–2088 (in Russian).
  89. M.V. Alfimov, A.A. Bagaturyants, K.Ya. Burshtein, G.A. Kaminskii, Calculation of the microstructure of Langmuir–Blodgett films of stilbasolium salts. Bull. Russ. Akad. Nauk, Div. Chem. Sci. 1992. No. 2, 442–445 (in Russian).
  90. I.I. Baskin, K.Ya. Burshtein, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, Molecular simulation of conformations and electronic absorption spectra of crown ether styryl dyes and their complexes with metal cations. Dokl. AN, 1992. V. 325, No. 2, 306–310 (in Russian).
  91. I.I. Baskin, K.Ya. Burshtein, A.A. Bagatur’yants, S.P. Gromov, M.V. Alfimov, Molecular simulation of the complexation effects on conformations and electronic absorption spectra of crown ether styryl dyes. J. Mol. Struct. 1992. V. 274, 93–104.
  92. A.A. Bagaturyants, A.A. Safonov, K.B. Shelimov, Ab initio calculation of the structure of an M-center on the AgBr(100) surface: The formation of a primary Аg2 center. Zh. Fiz. Khim., 1993. V. 67, No. 1, 80–86 (in Russian).
  93. K.Kh. Dzhumakaev, L.K. Abulyaisova, A.A. Bagaturyants, Quantum-chemical study of surface intermediates in the hydration reaction of nitriles on anionites. Zh. Fiz. Khim., 1993. V. 67. No. 4, 700–702 (in Russian).
  94. I.I. Baskin, K.Ya. Burshtein, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, Molecular simulation of the effect of complexation on conformations and electronic absorption spectra of crown ether styryl dyes. Zh. Strukt. Khim. 1993. V. 34, No. 2, 39–45 (in Russian).
  95. K.B. Shelimov, A.A. Safonov, A.A. Bagatur’yants, Ab initio calculations of an M-center on the AgBr(100) surface: Formation, electronic structure and spectrum of a primary Ag2 cluster. Chem. Phys. Letters. 1993. V. 201. No. 1–4, 84–88.
  96. I.I. Baskin, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, Molecular mechanics study of regio- and stereoselectivity of cation-dependent [2+2]-autophotocycloaddition of crown ether styryl dyes. Dokl. AN, 1994. V. 335. No. 3, 313–316 (in Russian).
  97. K.Ya. Burshtein, A.A. Bagaturyants, M.V. Alfimov, Computer simulation of band shapes in electronic absorption spectra of organic dyes. Zh. Fiz. Khim. 1994. V. 68. No. 11, 2001–2008 (in Russian).
  98. A.A. Bagaturyants, V.V. Egorov, D.V. Makhov, M.V. Alfimov, Calculation of the shape of optical bands of disordered molecular aggregates. Dokl. AN. 1994. V. 337. No. 5, 615–617 (in Russian).
  99. K.Ya. Burshtein, A.A. Bagatur'yants, M.V. Alfimov, Shapes of absorption bands in solutions: Organic chromophores. J. Mol. Struct. (Theochem) 1994. V. 314, 311–320,
  100. K.Ya. Burshtein, A.A. Bagaturyants, M.V. Alfimov, Computer simulation of band shapes in electronic absorption spectra of dimers of organic dyes. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 1995. No. 9, 1705–1718 (in Russian).
  101. K.Ya. Burshtein, A.A. Bagatur'yants, M.V. Alfimov, MO Calculations on the Absorption Spectra of Organic Dimers. The Interaction Energy between Dipole Moments of Electronic Transitions in Monomers and the Shape of Absorption Bands. Chem. Phys. Letters. 1995. V. 239, 195–200.
  102. D.V. Makhov, V.V. Egorov, A.A. Bagatur'yants, M.V. Alfimov, Numerical Calculations of Optical Lineshapes for Disordered Molecular Aggregates. Chem. Phys. Letters. 1995. V. 246, 371– 380,
  103. K.Ya. Burshtein, A.A. Bagaturyants, M.V. Alfimov, Computer simulation of band shapes in electronic absorption spectra of J-aggregates. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 1997. No. 1, 67–69 (in Russian).
  104. D.V. Makhov, V.V. Egorov, A.A. Bagatur'yants, M.V. Alfimov, Calculation of the optical lineshapes for disordered molecular aggregates using the resolvent of the Hamiltonian. Journal of Luminescence, 1997, Vol. 72–74, 439–441.
  105. D.V. Makhov, V.V. Egorov, A.A. Bagaturyants, M.V. Alfimov, Calculation of the band shapes in absorption spectra of disordered molecular aggregates with regard to their structure. Zh. Fiz. Khim., 1997, V. 71, No. 10, 1805–1812 (in Russian).
  106. D.V.Makhov, V.V.Egorov, A.A.Bagatur'yants, M.V.Alfimov, Calculations of the Optical Lineshapes for Disordered Molecular Aggregates: Effects of Aggregate Structure, Material Science and Engineering C, 1998, vol. 5, 311–315.
  107. I.I. Baskin, A.Ya. Freidzon, A.A. Bagatur'yants, S.P. Gromov, M.V. Alfimov, Application of Molecular Mechanics to the Study of Regio- and Stereoselectivity of Cation-dependent [2+2]-Photocycloaddition in Crown Ether Styryl Dyes. Internet Journal of Chemistry, 1998, vol. 1, www.ijc.com/articles/1998v1/19/.
  108. S.K. Ignatov, A.A. Bagaturyants, A.G. Razuvaev, M.V. Alfimov, V.B. Molotovshchikova, V.A. Dodonov, Structure and coordination state of organoelement groups on a chemically modified SiO2 surface. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 1998, No. 7, 1296–1303 (in Russian).
  109. A.A. Bagatur'yants, A.A. Safonov, H. Stoll, H.–J. Werner, Ab initio Relativistic Pseudopotential Study of Small Silver and Gold Sulfide Clusters (M2S)n, n = 1 and 2. Journal of Chemical Physics, 1998, vol. 109, No. 8. 3096–3107.
  110. I.I. Baskin, A.Ya. Freidzon, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, The use of molecular mechanics for studying the regio- and stereoselectivity of cation-dependent [2+2]-photocycloaddition in crown ether styryl dyes. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 1998, No. 11, 2185–2191 (in Russian).
  111. L.G. Kuz'mina, A.A. Bagatur'yants, J.A.K. Howard, K.I. Grandberg, A.V. Karchava, E.S. Shubina, L.N. Saitkulova, E.V. Bakhmutova, Weak Interactions and Tautomerism in 3,5-Dinitrosubstituted 2- and 4-Hydroxypyridines and Products of Their Reaction with [O(AuPPh3)3]BF4: Synthesis, X-ray Structure, IR and UV Spectroscopy, and Quantum-Chemical Calculations, J. Organomet. Chem., 1999, vol. 575 no. 1, 38–49.
  112. P.G. Sennikov, M.A. Ikrin, S.K. Ignatov, A.A. Bagaturyants, E.Yu. Klimov, IR spectroscopic and quantum-chemical study of silicon tetrafluoride hydrolysis in the region of small concentrations of water. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 1999, No. 1, 92–96 (in Russian).
  113. D.V. Makhov, V.V. Egorov, A.A. Bagatur'yants, M.V. Alfimov, Efficient approach to the numerical calculation of optical line shapes for molecular aggregates. Journal of Chemical Physics, 1999, vol. 110, No. 6, 3196–3199.
  114. V.G. Avakyan, L.E. Gusel'nikov, V.A. Pestunovich, A.A. Bagaturyants, N. Auner, Intramolecular N-Donor-Stabilized Silenes: An ab Initio MO Study of 1-Methylene-5-methyl-5-aza-2,8-dioxa-1-silacyclooctane. Organometallics, 1999, vol. 18, No. 23, 4692–4699.
  115. V.G. Avakyan, V.B. Nazarov, M.V. Alfimov, A.A. Bagaturyants, Structure of “guest–host” type complexes of beta-cyclodextrin with arenes. Quantum-chemical modeling. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 1999, No. 10. 1857–1868 (in Russian).
  116. S.K. Ignatov, P.G. Sennikov, B.S. Ault, A.A. Bagatur'yants, I.V. Simdyanov, A.G. Razuvaev, E.Ju. Klimov, O. Gropen, Water complexes and hydrolysis of silicon tetrafluoride in gas-phase: An ab initio study. Journal of Physical Chemistry A, 1999, vol. 103, No.41, 8328–8336.
  117. A.A. Bagatur'yants, K.P. Novoselov, A.A. Safonov, L.L. Savchenko, J.V. Cole, A.A. Korkin, Atomistic modeling of chemical vapor deposition: silicon nitride CVD from dichlorosilane and ammonia. Materials Science in Semiconductor Processing, 2000, vol. 3, no. 1–2, 23–29.
  118. A.A. Bagatur’yants, S.K. Ignatov, A.G. Razuvaev, O. Gropen, Structure and vibrational frequencies of di- and monomethyl aluminum, zinc, and boron derivatives on a chemically modified SiO2 surface. Materials Science in Semiconductor Processing, 2000, vol. 3, no. 1–2. 71–77.
  119. A.A. Bagaturyants, A.Kh. Minushev, A.S. Vladimirov, K.P. Novoselov, A.A. Safonov, Theoretical study of the mechanism and kinetics of gas-phase reactions in a mixture of dichlorosilane and ammonia. Fiziko-tekhnologicheskii institut RAN, Moscow, 2000, Preprint No. 24, 3–27 (in Russian).
  120. A.A. Bagaturyants, K.P. Novoselov, A.A. Safonov, Theoretical study of the structure of silicon nitride and the mechanism of some surface reactions. Fiziko-tekhnologicheskii institut RAN, Moscow, 2000, Preprint No. 25, 3–27 (in Russian).
  121. A.A. Bagatur'yants, K.P. Novoselov, A.A. Safonov, J.V. Cole, M. Stoker, A.A. Korkin, Silicon nitride chemical vapor deposition from dichlorosilane and ammonia: theoretical study of surface structures and reaction mechanism. Surface Science, 2001, vol. 486 no. 3. 213–225.
  122. V.G. Avakyan, V.B. Nazarov, M.V. Alfimov, A.A. Bagaturyants, N.I. Voronezheva, The role of intra- and intermolecular hydrogen bonds in the formation of “head-to-head” and “head-to-tail” β-cyclodextrin dimers. Results of semiempirical quantum-chemical calculations. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2001, No. 2. 199–208 (in Russian).
  123. H. Strømsnes, S. Jusuf, A. Bagatur'yants, O. Gropen, U. Wahlgren, Model studies of the chemisorption of hydrogen and oxygen on the Au(100) surface. Theor. Chem. Acc., 2001, vol. 106. 329–338.
  124. L.G. Kuz'mina, A.A. Bagatur'yants, A.V. Churakov, J.A.K. Howard, Different positions of the formally isolobal moieties H+ and (AuPPh3)+ in N-(5-methoxyquinolyl-8)-2,4,6-trinitroaniline and its auration product. Chem. Commun., 2001, no. 15, 1394–1395.
  125. A.A. Knizhnik, A.A. Bagaturyants, I.V. Belov, B.V. Potapkin, A.A. Korkin, An integrated kinetic Monte Carlo molecular dynamics approach for film growth modeling and simulation: ZrO2 deposition on Si(100) surface. Computational Materials Science, 2002, vol. 24, no. 1–2, 128–132.
  126. V.V. Brodskii, E.A. Rykova, A.A. Bagaturyants, A.A. Korkin, Modelling of ZrO2 deposition from ZrCl4 and H2O on the Si(100) surface: initial reactions and surface structures. Computational Materials Science, 2002, vol. 24, no. 1–2, 278–283.
  127. A.A. Bagatur'yants, A.Ya. Freidzon, M.V. Alfimov, E.J. Baerends, J.A.K. Howard, L.G. Kuz’mina, DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag0, Hg+, Hg0, AgNO3, and HgX2 (X = Cl, Br, and I), Journal of Molecular Structure: THEOCHEM, 2002, vol. 588, no. 1–3, 55–69.
  128. M.N. Mikhailov, A.A. Bagaturyants, L.M. Kustov, Activation of ethane in the metathesis reaction on tantalum hydride immobilized on a silica gel surface: Theoretical study. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2003, No. 1, 29–34 (in Russian).
  129. D.V. Makhov, A.A. Bagaturyants, M.V. Alfimov, Theoretical study of the effect of disorder of transition dipole moments of molecules on the shape of optical bands of molecular aggregates. Opt. Spektrosk., 2003, V. 94, No. 3, 402–409 (in Russian).
  130. A.A. Bagatur'yants, A.A. Korkin, K.P. Novoselov, L.L. Savchenko, S.Ya. Umanskii, Integrated Approach to Atomistic Simulation of Film Deposition Processes. Computational Materials Science, IOS Press, Amsterdam, Eds: C.R.A. Catlow and E. Kotomin, 2003. 388–418.
  131. G. Bersuker, A. Korkin, L. Fonseca, A. Safonov, A. Bagatur’yants, H.R. Huff, The Role of Localized States in the Degradation of Thin Gate Oxides. Microelectronic Engineering, 2003, vol. 69, nos. 2–4. 118–129.
  132. I.M. Iskandarova, A.A. Knizhnik, E.A. Rykova, A.A. Bagatur’yants, B.V. Potapkin, A.A. Korkin, First-Principle Investigation of the Hydroxylation of Zirconia and Hafnia Surfaces. Microelectronic Engineering, 2003, vol. 69, nos. 2–4. 587–593.
  133. A.A. Safonov, A.A. Bagatur’yants, A.A. Korkin, Oxygen Vacancies in Tetragonal ZrO2: Ab Initio Embedded Cluster Calculations. Microelectronic Engineering, 2003, vol. 69, nos. 2–4. 629–632.
  134. M.N. Mikhailov, A.A. Bagaturyants, L.M. Kustov, Ethane hydrogenolysis on tantalum hydride immobilized on a silica gel surface: Quantum-chemical study. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2003, No. 9. 1827–1831 (in Russian).
  135. A.Ya. Freidzon, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, Theoretical study of metal ion recoordination in the crown ether cavity. 1. Conformers of arylazacrown ethers and their complexes with Ca2+ cation. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2003, No. 12. 2505–2513 (in Russian).
  136. M. Deminsky, A. Knizhnik, I. Belov, S. Umanskii, E. Rykova, A. Bagatur’yants, B.V. Potapkin, M. Stoker, A.A. Korkin, Mechanism and Kinetics of Thin Zirconium and Hafnium Oxide Film Growth in an ALD Reactor. Surface Science, 2004, vol. 549, no. 1, 67–86.
  137. A.A. Bagatur'yants, A.Kh. Minushev, K.P. Novoselov, A.A. Safonov, S.Ya. Umanskii, A.S. Vladimirov, A. Korkin, Atomistic Simulation of Silicon Nitride CVD from Dichlorosilane and Ammonia. In Predictive Simulation of Semiconductor Processing Status and Challenges, Springer Series in Materials Science, Vol. 72, Dabrowski, J. and Weber, E.R. (Eds.), Springer Verlag, 2004, 295–356.
  138. D.I. Bazhanov, A.A. Safonov, A.A. Bagatur'yants, A.A. Korkin, The structure and electronic properties of Zr and Hf nitrides and oxynitrides.  Proceedings of SPIE, vol. 5401, Micro- and Nanoelectronics 2003, Kamil A. Valiev, Alexander A. Orlikovsky, Editors, May 2004, 418–425.
  139. I.M. Iskandarova, A.A. Knizhnik, A.A. Bagatur'yants, B.V. Potapkin, A.A. Korkin, First principles calculations of interactions of ZrCl4 precursors with the bare and hydroxylated ZrO2 surfaces. Proceedings of SPIE, vol. 5401, Micro– and Nanoelectronics 2003, Kamil A. Valiev, Alexander A. Orlikovsky, Editors, May 2004, 457–465.
  140. A.Ya. Freidzon, A.A. Bagatur’yants, S.P. Gromov, M.V. Alfimov, Recoordination of a Metal Ion in the Cavity of an Arylazacrown Ether: Model Study of the Conformations and Microsolvation of Calcium Complexes of Arylazacrown Ethers. International Journal of Quantum Chemistry, Vol. 100, no. 4 (2004). 617–625.
  141. D.I. Bazhanov, A.A. Knizhnik, A.A. Safonov, A.A. Bagatur’yants, M.W. Stoker, A.A. Korkin, Structure and electronic properties of zirconium and hafnium nitrides and oxynitrides, J. Appl. Phys., vol. 97, no. 4 (2005) 044108. 1–6.
  142. A.A. Knizhnik, I.M. Iskandarova, A.A. Bagatur’yants, B.V. Potapkin, L.R.C. Fonseca, Impact of oxygen on the work functions of Mo in vacuum and on ZrO2. J. Appl. Phys., vol. 97, no. 5 (2005) 064911. 1–6.
  143. I.M. Iskandarova, A.A. Knizhnik, B.V. Potapkin, A.A. Safonov, A.A. Bagatur'yants, L.R.C. Fonseca, First-principles investigation of the electronic properties of niobium and molybdenum mononitride surfaces. Surf. Sci., vol. 583, no. 1 (2005). 69–79.
  144. A.Ya. Freidzon, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, Theoretical study of metal ion recoordination in the crown ether cavity. 2. Effect of interaction of the metal ion with the solvent on the conformations of calcium complexes of arylazacrown ethers. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2005, No. 9. 1981–1992 (in Russian).
  145. A.A. Knizhnik, I.M. Iskandarova, A.A. Bagatur’yants, B.V. Potapkin, L.R.C. Fonseca, A. Korkin, First-principles calculations of the electrical properties of LaAlO3 and its interface with Si. Phys. Rev. B, vol. 72, 235329, 2005. 1–10.
  146. Computational study of ZrSiO4 polymorphs. Appl. Phys. Lett., vol. 88, 181913 (2006). 1–3. A.A. Korkin, H. Kamisaka, K. Yamashita, A.A. Safonov, A.A. Bagatur'yants
  147. A. A. Knizhnik, A.A. Safonov, I.M. Iskandarova, A.A. Bagatur’yants, B.V. Potapkin, L.R.C. Fonseca, M.W. Stoker, First-principles investigation of the WC/HfO2 interface properties. J. Appl. Phys., vol. 99, 084104 (2006). 1–5.
  148. I.M. Iskandarova, A.A. Knizhnik, I.V. Belov, E.A. Rykova, A.A. Bagaturyants, S.Ya. Umanskii, B.V. Potapkin, M.W. Stoker, Simulation of film growth in the process of atomic layer deposition. Fiz.-khim. Kinet. Gaz. Dynamics (e-journal, www.chemphys.edu.ru). 2006. Vol. 4. chemphys.edu.ru/media/files/2006-10-23-003.pdf, 1–15 (in Russian).
  149. A.A. Knizhnik, A.V. Gavrikov, A.A. Safonov, I.M. Iskandarova, A.A. Bagatur’yants, B.V. Potapkin, L.R.C. Fonseca, M.W. Stoker, Segregation trends of the metal alloys Mo–Re and Mo–Pt on HfO2: A first-principles study. J. Appl. Phys., vol. 100, 013506 (2006), 1–6.
  150. V.G. Yarzhemskii, S.V. Murashov, V.I. Nefedov, E.N. Muraviev, A.V. Molchanov, A.A. Bagaturyants, A.A. Knizhnik, V.A. Morozova, Band Structure of the Diluted Magnetic Semiconductor MnxCd1–xGeAs2, Neorg. Mater. 2006, V. 42, No.8. 924–927 (in Russian).
  151. A.V. Gavrikov, A.A. Knizhnik, A.A. Bagatur’yants, B.V. Potapkin, L.R.C. Fonseca, M.W. Stoker, J. Schaeffer, Dependence of properties of Pt/HfO2 interface on oxygen chemical potential. J. Appl. Phys., vol. 101, 014310 (2007), 1–7.
  152. A.Ya. Freidzon, K.G. Vladimirova, A.A. Bagatur’yants, S.P. Gromov, M.V. Alfimov, Theoretical Study of Complexation of Alkali Metal Ions in the Cavity of Arylazacrown Ethers. Journal of Molecular Structure: THEOCHEM, vol. 809 (2007). 61–71.
  153. A.Ya. Freidzon, A.A. Bagaturyants, M.V. Alfimov, Theoretical Study of the reduction of the silver cation in the cavity of diaza-18-crown-6-ether. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2007, No. 3, 395–399 (in Russian).
  154. A.A. Bagatur'yants M.A. Deminskii, A.A. Knizhnik, B.V. Potapkin, S.Ya. Umanskii, Integrated Approach to Dielectric Film Growth Modeling: Growth Mechanisms and Kinetics. Thin Films and Nanostructures: Physico-Chemical Phenomena in Thin Films and at Solid Surfaces, L. I. Trakhtenberg, S. H. Lin, O. J. Ilegbusi, eds., Elsevier (2007) 468–522.
  155. I.M. Iskandarova, A.A. Knizhnik, I.V. Belov, E.A. Rykova, A.A. Bagaturyants, S.Ya. Umanskii, B.V. Potapkin, M.W. Stoker, Modeling of the roughness of thin films obtained by atomic layer deposition. Khim. Fiz., 2007, V. 26, No. 3, 79–89 (in Russian).
  156. I.V. Lebedeva, A.A. Knizhnik, A.A. Bagatur’yants, B.V. Potapkin, Kinetics of 2D–3D transformations of carbon nanostructures. Physica E, vol. 40 (2008), 2589–2595.
  157. K.G. Vladimirova, A.Ya. Freidzon, A.A. Bagaturyants, G.V. Zakharova, A.K. Chibisov, M.V. Alfimov, Modeling of the structure, absorption spectra, and cis–trans isomerization of thiacarbocyanine dyes. Khim. Vys. Energ., 2008, V. 42, No. 4, 317–324 (in Russian).
  158. A.A. Bagatur’yants, I.M. Iskandarova, A.A. Knizhnik, V.S. Mironov, B.V. Potapkin, A.M. Srivastava, T.J. Sommerer, Energy level structure of 4f5d states and the Stokes shift in LaPO4:Pr3+: A theoretical study. Physical Review B 78, 165125 (2008), 1–11.
  159. A.Ya. Freidzon, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, Theoretical study of metal ion recoordination in the crown ether cavity. 3. Absorption spectra and the structure of excited states of azacrown ether styryl dyes and their complexes. Bull. Russ. Akad. Nauk, Div. Chem. Sci., No. 10 (2008), 2009–2019 (in Russian).
  160. A. Gavrikov, A. Knizhnik, A. Safonov, A. Scherbinin, A. Bagatur’yants, B. Potapkin, A. Chatterjee, K. Matocha, First-principles-based investigation of kinetic mechanism of SiC(0001) dry oxidation including defect generation and passivation. J. Appl. Phys. (2008) 104, 1, 093508, 1–9.
  161. A. Knizhnik, A.N. Vasil'ev, I.M. Iskandarova, A.V. Scherbinin, I.Markov, A.A. Bagatur'yants, B. Potapkin, A. Srivastava, J. Vartuli, S. Duclos, Efficient Channels of Energy Transfer in High Light Yield LuI3:Ce Scintillator. MRS Proceedings (2008) 1111, 1111-D08-09 doi:10.1557/PROC-1111-D08-09.
  162. A.N. Vasil’ev, I.M. Iskandarova, A.V. Scherbinin, I.A. Markov, A.A. Bagatur’yants, B.V. Potapkin, A.M. Srivastava, J.S. Vartuli, S.J. Duclos, Theoretical investigations on the high light yield of the LuI3:Ce scintillator. J. Luminesc. 129 (2009), 1555–1559.
  163. R.F. Minibaev, A.A. Bagaturyants, D.I. Bazhanov, A.A. Knizhnik, M.V. Alfimov, First-principles study of the electron work function for the (001) surface of indium oxide (In2O3) and indium oxide doped with tin (ITO) as a function of the surface oxidation degree. Ross. Nanotekh. 4, (2009), 88–93 (in Russian).
  164. R.F. Minibaev, A.A. Bagaturyants, D.I. Bazhanov, Study of the structure and electronic properties of two-component CdS/CdSe/CdS and CdS/CdTe/CdS systems of a quantum well type based on first-principles calculations in the slab model. Ross. Nanotekh. 4, (2009), 118–123 (in Russian).
  165. R.F. Minibaev, N.A. Zhuravlev, A.A. Bagaturyants, M.V. Alfimov, Study of adsorption of simple organic and inorganic molecules on the silica gel surface. Izv. Vyssh. Uchebn. Zaved. Fiz. (2009) No. 11, 48–53 (in Russian).
  166. K.G. Vladimirova, A.Ya. Freidzon, O.V. Kotova, A.A. Vaschenko, L.S. Lepnev, A.A. Bagatur'yants, A.G. Vitukhnovskiy, N.F. Stepanov, M.V. Alfimov, Theoretical Study of the Structure and Electronic Absorption Spectra of some Schiff Bases and Their Zinc Complexes, Inorganic Chemistry, (2009) 48 (23), 11123–11130.
  167. M.V. Alfimov, A.A. Bagaturyants, A.A. Safonov, A.V. Scherbinin, K.G. Vladimirova, S.A. Belousov, M.V. Bogdanova, I.A. Valuev, A.V. Deinega, Yu.E. Lozovik, B.V. Potapkin, Multiscale computer design of materials for optical chemical sensors based on photonic crystals. Ross. Nanotekh. (2010) 5, No. 3–4, 84–91 (in Russian).
  168. D.I. Bazhanov, I.V. Mutigullin, A.A. Knizhnik, B.V. Potapkin, A.A. Bagaturyants, L.R.C. Fonseca, M.W. Stoker, Impact of strain on the surface properties of transition metal carbide films: first-principles study, J. Appl. Phys., 107 (2010) 083521, 1–6.
  169. F.V. Grigoriev, A.N. Romanov, D.N. Laikov, S.N. Zhabin, A.Yu. Golovacheva, I.V. Oferkin, A.V. Sulimov, M.V. Bazilevskii, A.A. Bagaturyants, V.B. Sulimov, M.V. Alfimov, Methods of molecular simulation of supramolecular complexes: Hierarchical approach. Ross. Nanotekh. (2010) 5, No. 5–6, 47–53 (in Russian).
  170. K.G. Vladimirova, A.A. Vashchenko, O.V. Kotova, L.S. Lepnev, A.A. Bagaturyants, A.G. Vitukhnovskii, V.G. Nazin, L.L. Lev, V.A. Rogalev, Study of the electronic structure of aluminum and zinc complexes with organic ligands by quantum chemistry and photoelectron spectroscopy. Poverkhn. Rentgen., Sinkhrotron. Neitron. Issled., (2011) No. 1, 15–20 (in Russian).
  171. S.N. Dmitrieva, M.V. Churakova, N.A. Kurchavov, A.I. Vedernikov, L.G. Kuzmina, A.Ya. Freidzon, A.A. Bagaturyants, Yu.A. Strelenko, J.A.K. Howard, S.P. Gromov, Nitro derivatives of N-alkylbenzoaza-15-crown-5-ethers: Synthesis, structure, and complexation with metal and ammonium cations. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2010, No.6, 1167–1181 (in Russian).
  172. V.A. Tikhomirov, A.V. Odinokov, A.A. Bagaturyants, and M.V. Alfimov, Modeling the surface of polystyrene and the adsorption of dye molecules on this surface. Teor. Eksperim. Khim. 2010. V. 46. No. 6., 333–339 (in Russian).
  173. A.Ya. Freidzon, A.A. Bagatur’yants, E.N. Ushakov, S.P. Gromov, M.V. Alfimov, Ab Initio Study of the Structure, Spectral, Ionochromic, and Fluorochromic Properties of Benzoazacrown-Containing Dyes as Potential Optical Molecular Sensors. International Journal of Quantum Chemistry, 2011, vol. 111, no. 11, 2649–2662.
  174. A.A. Safonov, E.A. Rykova, A.A. Bagaturyants, V.A. Sazhnikov, M.V. Alfimov, Atomistic simulations of materials for optical chemical sensors: DFT-D calculations of molecular interactions between gas-phase analyte molecules and simple substrate models. J. Mol. Mod., 2011, vol. 17, 1855–1862.
  175. V. Chashchikhin, E. Rykova, A. Bagaturyants, Density Functional Theory Modeling of the Adsorption of Small Analyte and Indicator Dye 9-N-Diphenylaminoacridine Molecules on the Surface of Amorphous Silica Nanoparticles. Phys. Chem. Chem. Phys., 2011, vol. 13, 1440–1447.
  176. A.A. Safonov, A.A. Bagaturyants, V.A. Sazhnikov, and M.V. Alfimov, Density functional calculations of 9-diphenylaminoacridine fluorescent indicator and its interactions with analyte molecules. I. Structures of complexes in the ground electronic states and absorption spectra. Khim. Vys. Energ., 2011, V. 45, No. 3, 260–267 (in Russian).
  177. A.A. Safonov, A.A. Bagaturyants, V.A. Sazhnikov, and M.V. Alfimov, Density functional calculations of 9-diphenylaminoacridine fluorescent indicator and its interactions with analyte molecules. II. Structures of complexes in the excited electronic states and emission spectra. Khim. Vys. Energ., 2011, V. 45, No. 4, 297–304 (in Russian).
  178. V.A. Sazhnikov, V.P. Aristarkhov, A.A. Safonov, A.A. Bagaturyants, A.G. Mirochnik, E.V. Fedorenko, M.V. Alfimov, Fluorescence spectra and structure of monomers and dimers of dibenzoyl(methanato)boron difluoride adsorbed on silica gel, Khim. Vys. Energ., 2011, V. 45, No. 4, 347–351 (in Russian).
  179. A.Ya. Freidzon, A.V. Scherbinin, A.A. Bagaturyants, M.V. Alfimov, Ab Initio Study of Phosphorescent Emitters Based on Rare-Earth Complexes with Organic Ligands for Organic Electroluminescent Devices. J. Phys. Chem. A, 2011, Vol. 115, no. 18. 4565–4573.
  180. S.N. Dmitrieva, M.V. Churakova, N.A. Kurchavov, A.I. Vedernikov, A.Ya. Freidzon, S.S. Basok, A.A. Bagaturyants, S.P. Gromov, Nitro derivatives of N-alkylbenzoaza-18-crown-6-ethers: Synthesis and complexing properties. Zh. Org. Khim., 2011, V. 47, No. 7, 1081–1094 (in Russian).
  181. M.V. Basilevsky, E.A. Nikitina, F.V. Grigoriev, A.A. Bagaturyants, M.V. Alfimov, A Molecule on the Surface or inside a Spherical Nanoparticle: Computation of the Interaction Energy in Terms of the Dielectric Continuum Model. Struct. Chem. 2011, Vol. 22, 427–432.
  182. P.S. Rukin, A.A. Safonov, A.A. Bagaturyants, Calculation of complexes of 9-diphenylaminoacridine fluorescent indicator with analyte molecules by the density functional theory method with a dispersion correction (DFT-D), Ross. Nanotekh. 2011. V. 6. No. 5-6, 60–63 (in Russian).
  183. V.S. Chashchikhin, E.A. Rykova, A.A. Bagaturyants, Effect of analyte molecules on the electronic absorption and fluorescence spectra of a receptor center based on the 9-diphenylaminoacridine dye adsorbed on silica gel clusters. Ross. Nanotekh. 2011. V. 6. No. 9–10, 79–84 (in Russian).
  184. S.N. Dmitrieva, N.I. Sidorenko, N.A. Kurchavov, A.I. Vedernikov, A.Ya. Freidzon, L.G. Kuz’mina, A.K. Buryak, T.M. Buslaeva, A.A. Bagatur’yants, Y.A. Strelenko, J.A.K. Howard, S.P. Gromov, Macrocyclic Complexes of Palladium(II) with Benzothiacrown Ethers: Synthesis, Characterization, and Structure of cis and trans Isomers, Inorg. Chem. 2011, Vol. 50, No. 16, 7500–7510.
  185. V. Chashchikhin, E. Rykova, A. Scherbinin, A. Bagaturyants, DFT modeling of the interaction of small analyte molecules with 9-(diphenylamino)acridine adsorbed on small amorphous silica clusters: bonding energies and optical bands. Int. J. Quant. Chem. 2012, Vol. 112, 3110–3118.
  186. A.Ya. Freidzon, A.A. Safonov, A.A. Bagaturyants, M.V. Alfimov, On the Solvatofluorochromism and Twisted Intramolecular Charge-Transfer State of the Nile Red Dye. Int. J. Quant. Chem. 2012, Vol. 112, 3059–3067.
  187. A. Freidzon, V. Tikhomirov, A. Odinokov, A. Bagaturyants, Multiscale Approach to the Structure and Spectra of Nile Red Adsorbed on Polystyrene Nanoparticles. IOP Conf. Ser.: Mater. Sci. Eng., 2012, vol. 38., 012036-1–6.
  188. A. Bagaturyants , M. Alfimov, Atomistic Simulation of Hierarchical Nanostructured Materials for Optical Chemical Sensing. Chemical Sensors: Simulation and Modeling, Vol. 4: Optical Sensors, Edited by G. Korotcenkov, Momentum Press, 2013, Ch. 1, pp. 1–38.
  189. Yuriy N. Kononevich, Ivan B. Meshkov, Natalia V. Voronina, Nikolay M. Surin, Viacheslav A. Sazhnikov, Andrei A. Safonov, Alexander A. Bagaturyants, Mikhail V. Alfimov and Aziz M. Muzafarov, Synthesis and photophysical properties of alkoxysilyl derivatives of dibenzoylmethanatoboron difluoride, Heteroatom Chemistry, 2013, vol. 24, 271–282.
  190. Vladimir Chashchikhin, Elena Rykova, and Alexander Bagaturyants, Calculations of the Gibbs Free Energy of Adsorption of Some Small Molecules and Amino Acid Decomposition Products on MCM-41 Mesoporous Silica, J. Phys. Chem. Letters, 2013, 4, 2298−2302.
  191. Svetlana Emelyanova, Vladimir Chashchikhin and Alexander Bagaturyants, Modeling of the structure and properties of an amorphous OXD-7 layer, Chem. Phys. Lett. 2013, vol. 590, 101–105.
  192. Viacheslav A. Sazhnikov, Artem A. Khlebunov, Sergey  K. Sazonov, Artem I. Vedernikov, Andrei A. Safonov, Alexander A. Bagatur’yants, Lyudmila G. Kuz’mina, Judith A.K. Howard, Sergey P. Gromov, Michael V. Alfimov, Synthesis, structure and  spectral properties of 9-diarylamino-substituted acridines, J. Mol. Struct. 2013, vol. 1053, 79–88.
  193. A.A. Safonov, A.A. Bagaturyants, V.A. Sazhnikov, Structures and bonding energies of dibenzoyl(methanato)boron difluoride complexes with aromatic hydrocarbons in the ground and excited electronic states. Calculations by density functional theory. Khim. Vysok. Energ., 2014, V. 48, No. 1, p. 43–48 (in Russian).
  194. A. Bagaturyants , M. Alfimov, Atomistic Simulation of Hierarchical Nanostructured Materials for Optical Chemical Sensing., Ross. Nanotekh., 2014, Т. 9, № 1–2, 9–24. (in Russian, Russian version of No. 189)
  195. Экспериментальное и теоретическое исследование взаимодействия летучих аминов с порфиринами цинка, Российские Haнотexнологии, 2014. Т. 9. № 3-4, С. 33-40, П.С. Рукин, П.А. Кащенко, А.Ю. Малявская, А.А. Багатурьянц, М.В. Алфимов
  196. Charge localization and charge transfer in the Bebq2 monomer and dimer. J. Mol. Mod., 2014, vol. 20, p. 2397. Andrei A. Safonov and Alexander A. Bagaturyants. DOI: 10.1007/s00894-014-2397-z (WoS)
  197. Simulation Platform for Multiscale and Multiphysics Modeling of OLEDs, Procedia Computer Science, Volume 29, 2014, Pages 740–753 (ICCS 2014. 14th International Conference on Computational Science) M. Bogdanova, S. Belousov, I. Valuev, A. Zakirov, M. Okun, D. Shirabaykin, V. Chorkov,  P. Tokar, A. Knizhnik, B. Potapkin, A. Bagaturyants, K. Komarova, M.N. Strikhanov, A.A. Tishchenko, V.R. Nikitenko, V.M. Sukharev, N.A. Sannikova, I.V. Morozov
  198. Ab Initio Study of Energy Transfer Pathways in Dinuclear Lanthanide Complex of Europium(III) and Terbium(III) Ions, J. Phys. Chem. A 2014, 118, 11244−11252. K.A. Romanova, A.Ya. Freidzon, A.A. Bagaturyants, and Yu.G. Galyametdinov. DOI: 10.1021/jp509492e
  199. Vibronic Bandshape of Absorption Spectra of Dibenzoylmethanatoboron Difluoride Derivatives: Analysis Based on Ab Initio Calculations, PCCP, 2015, Pavel S. Rukin, Alexandra Ya. Freidzon, Andrei V. Scherbinin, Vyacheslav A. Sazhnikov, Alexander A. Bagaturyants, Michael V. Alfimov, Phys. Chem. Chem. Phys., 2015, 17, 16997–17006 DOI: 10.1039/c5cp02085a
  200. Расчет электронных матричных элементов в аморфном материале из 4,4’-бис(9-карбазолил)-бифенила, А.В. Одиноков, А.А. Багатурьянц, ХВЭ, 2015, Т. 49, №3, С. 200–203. (HEC, 2015, v. 49, No. 3, pp. 173–176). DOI: 10.1134/S0018143915030121
  201. Symmetry breaking in cationic polymethine dyes: Part 2. Shape of electronic absorption bands explained by the thermal fluctuations of the solvent reaction field, Artem E. Masunov, Dane Anderson, Alexandra Ya. Freidzon, Alexander A. Bagaturyants, JPC A, 2015, 119, 6807–6815. DOI: 10.1021/acs.jpca.5b03877,
  202. Molecular Dynamics Simulation of the Glass Transition in 4,4’-N,N’-dicarbazolylbiphenyl, CPL, Alexey V Odinokov, Alexandra Y Freidzon, Alexander A Bagaturyants, Chem. Phys. Lett. 2015, Vol. 633, pp. 41–46. dx.doi.org/10.1016/j.cplett.2015.05.013
  203. Ab initio Study of BiFeO3: Thermodynamic Stability Conditions, JPCL, Heifets, Eugene; Kotomin, Eugene; Bagaturyants, Alexander; Maier, Joachim, JPCL, 2015, 6, 2847–2851. doi: 10.1021/acs.jpclett.5b01071
  204. Specific Interactions of Neutral Side Chains of an Adsorbed Protein with the Surface of α-Quartz and Silica Gel, Alexey V. Odinokov and Alexander A. Bagaturyants, J. Phys. Chem. B 2015, 119, 8679−8684. doi: 10.1021/acs.jpcb.5b04064
  205. Fluorescence Spectra of (Dibenzoylmethanato)boron Difluoride Exciplexes with Aromatic Hydrocarbons: A Theoretical Study, A.A. Safonov, A.A. Bagaturyants, and V.A. Sazhnikov, J. Phys. Chem. A 2015, 119, 8182−8187.  DOI: 10.1021/acs.jpca.5b03519
  206. Theoretical Study of the Spectral and Charge-Transport Parameters of an Electron-Transporting Material Bis(10-hydroxybenzo[h]qinolinato)beryllium (Bebq2), Alexandra Yakovlevna Freidzon, Andrey Safonov, and Alexander A. Bagaturyants, J. Phys. Chem. C 2015, 119, 26817-26827 DOI: 10.1021/acs.jpcc.5b08239
  207. Многомасштабное моделирование вольтамперной характеристики для однослойного органического устройства, M. Алфимов, A. Багатурьянц, M. Богданова, A. Гавриков, A. Книжник, Д. Красиков, A. Одиноков, Б. Потапкин, И. Валуев, В. Велихов, Российские нанотехнологии 2015, 10, № 11-12, 102-107.
  208. Multiscale Modeling of Current Voltage Curve for Organic Single Layer Device, M.V. Alfimov, A.A. Bagaturyants, M.V. Bogdanova, A. V. Gavrikov, A. A. Knizhnik, D.N. Krasikov, A.V. Odinokov, B.V. Potapkin, I.A. Valuev, and V. E. Velikhov, Nanotechnol. Russia, 2016 (11) pp. 192–199. doi:10.1134/S1995078016020026
  209. Structures and Binding Energies of the Naphthalene dimer in its Ground and Excited States, JPCA, N.O. Dubinets, A.A. Safonov, A.A. Bagaturyants, J. Phys. Chem. A, 2016, 120 (17), pp 2779–2782, DOI 10.1021/acs.jpca.6b03761.
  210. Force-field parameters for beryllium complexes in amorphous layers, Svetlana Emelyanova, Vladimir Chashchikhin, and Alexander Bagaturyants, J. Mol. Mod., (2016) 22:215 DOI 10.1007/s00894-016-3090-1.
  211. Electronic Structure and Energy Transfer in Europium(III)–Ciprofloxacin Complexes: A Theoretical Study, Tatiana B. Emelina, Alexandra Ya. Freidzon, Alexander A. Bagaturyants, and Vladimir E. Karasev, J. Phys. Chem. A, 2016, 120 (38), pp 7529–7537, DOI: 10.1021/acs.jpca.6b07258.
  212. Computer Simulation of Shallow Traps Created by Impurity Molecules in Anthracene Crystal, Alexey V. Odinokov and Alexander A. Bagaturyants, J. Phys. Chem. C, 2016, 120, 25189−25195, DOI: 10.1021/acs.jpcc.6b06879
  213. Thermodynamic stability of stoichiometric LaFeO3 and BiFeO3: a hybrid DFT study, Eugene Heifets, Eugene A. Kotomin, Alexander A. Bagaturyants and Joachim Maier, Phys. Chem. Chem. Phys., 2017, 19, 3738–3755, DOI: 10.1039/c6cp07986e.
  214. Predictive cartography of metal binders using generative topographic mapping, Igor I. Baskin, Vitaly P. Solov’ev, Alexander A. Bagatur’yants, Alexandre Varnek, J. Comput. Aided Mol. Des., 2017, DOI 10.1007/s10822-017-0033-6.
  215. First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea, Artëm E. Masunov, Arman Tannu, Alexander A. Dyakov, Anastasia D. Matveeva, Alexandra Ya. Freidzon, Alexey V. Odinokov, and Alexander A. Bagaturyants, J. Chem. Phys. 146, 244104 (2017); doi: 10.1063/1.4986793.
  216. Predictive cartography of metal binders using generative topographic mapping, Igor I. Baskin, Vitaly P. Solov’ev Alexander A. Bagatur’yants, Alexandre Varnek, J. Comput. Aided Mol. Des. (2017) 31, 701–714, DOI: 10.1007/s10822-017-0033-6
  217. Predicting Operational Stability of Phosphorescent OLED Host Molecules from the First Principles: A Case Study, Alexandra Yakovlevna Freidzon, Andrey Anatolievich Safonov, Alexander A. Bagaturyants, Dmitry N. Krasikov, Boris V. Potapkin, Alexey A. Osipov, Alexander V. Yakubovich, and Ohyun Kwon, J. Phys. Chem. C, 2017, DOI: 10.1021/acs.jpcc.7b05761
  218. Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons, A. A. Safonov, A. A. Bagaturyants, V. A. Sazhnikov, J. Mol. Model., (2017) 23:164 DOI 10.1007/s00894-017-3341-9
  219. Synthesis and photophysical properties of halogenated derivatives of (dibenzoylmethanato)boron difluoride Kononevich, Yuriy N., Surin, Nikolay M., Sazhnikov, Viacheslav A., Svidchenko, Evgeniya A., Aristarkhov, Vladimir M., Safonov, Andrei A., Bagaturyants, Alexander A., Alfimov, Mikhail V., Muzafarov, Aziz M., SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, (2017) 175, 177-184.
  220. MD/QC Simulation of the Structure and Spectroscopic Properties of alpha-NPD-BAlq Exciplexes at an alpha-NPD/BAlq Interface in OLEDs, Anger, Igor, Rykova, Elena, Bagaturyants, Alexander, CHEMISTRYSELECT, (2017) 2, no. 29, 9495-9500. 10.1002/slct.201701814
  221. Multiscale Modeling in Nanophotonics: Materials and Simulations, Alexander Bagaturyants, Mikhail Vener, Singapore, Pan Stanford Publishing, 2018, 274 Pages, ISBN 9789814774406 - CAT# N11977.

BOOKS

  1. G.M. Zhidomirov, A.A. Bagaturyants, I.A. Abronin, Applied Quantum Chemistry: Calculations of Reactivity and Mechanisms of Chemical Reaction, Moscow, Khimiya, 1978, 296 pp. (in Russian)
  2. A.A. Bagaturyants, Quantum Chemistry of Catalysis by Metal Complexes, Moscow, INT VINITI, 1985, 141 pp. (in Russian)
  3. Alexander Bagaturyants, Mikhail Vener, Multiscale Modeling in Nanophotonics. Materials and Simulation, Singapore, Pan Stanford Publishing, 2018, 274 pp.
 

Department of Condensed Matter Spectroscopy, Institute of Spectroscopy, Russian Academy of Sciences

Crystals for Optical Quantum Memory ​​​​​​​

Marina Popova is Chief researcher and Head of the Fourier-Spectroscopy Laboratory in the Institute of Spectroscopy, Moscow. Her research interests include high-resolution spectroscopy, spectra of rare earths in crystals, spectroscopy of magnetic insulators, spectroscopy of multiferroics, phase transitions, hyperfine, interionic, electron-phonon interactions in crystals. At present, she is Leader of the joint Russian-Taiwanese project “Crystals for Quantum Memory”, of several projects supported by Russian science foundations.

Education: Moscow Institute of Physics and Technology (Diploma with honors). The diploma work "Kinetics of the generation of a ruby ​​laser with a concentric resonator" (1964) was performed at the Luminescence Laboratory of the Lebedev Physical Institute, RAS, under the supervision of А.М. Leontovich. Postgraduate study at MIPT and Lebedev Institute.

PhD degree: The thesis "Dynamics of ruby ​​laser" (supervisors M.D. Galanin and A.M. Leontovich) defended at the Lebedev Physical Institute (1968).

Dr. Sci. degree: The thesis “High-resoluion Fourier spectroscopy in studying crystals with rare-earth ions” defended in the Institute of Spectroscopy, RAS (1992).

Professor in optics: 2001.

Employment: 1975 – present: the Institute of Spectroscopy, RAS

1968 – 1975 – the Latvian State University, the Problem Laboratory of Semiconductors. In 1969, she has assembled and launched the first laser in the Baltic States. The study of multiphoton absorption in alkali-halide crystals, the lecture course "Lasers".

Department Head for Microelectronic Materials and Nanoanalysis at the Fraunhofer Institute for Ceramic Technologies and Systems in Dresden, Germany

Application of X-ray microcopy in materials science and nanotechnology 

Ehrenfried Zschech is Department Head for Microelectronic Materials and Nanoanalysis at the Fraunhofer Institute for Ceramic Technologies and Systems in Dresden, Germany, which he joined in 2009. His responsibilities include multi-scale materials characterization and reliability engineering. Ehrenfried Zschech received his Dr. rer. nat. degree from Technische Universität Dresden. After having spent four years as a project leader in the field of metal physics and reliability of microelectronic interconnects at Research Institute for Nonferrous Metals in Freiberg, he was appointed as a university teacher for ceramic materials at Freiberg University of Technology. In 1992, he joined the development department at Airbus in Bremen, where he managed the metal physics group and studied the laser-welding metallurgy of aluminum alloys. From 1997 to 2009, Ehrenfried Zschech managed the Materials Analysis Department and the Center for Complex Analysis at Advanced Micro Devices in Dresden. In this position, he was responsible for the analytical support for process control and technology development in leading-edge semiconductor manufacturing, as well as for physical failure analysis. He holds an adjunct professorship at Faculty of Chemistry of Warsaw University, Poland, as well as honorary professorships for Nanomaterials at Brandenburg University of Technology Cottbus and for Nanoanalysis at Technische Universität Dresden. Ehrenfried Zschech is member of the Board of Directors of the Materials Research Society (MRS) and Honorary Member of the Federation of the European Materials Societies (FEMS).

Uppsala University, Div. Solid State Physics, Dept. Engineering Sciences

Novel multi-functional self-cleaning, air cleaning and thermochromic films for the built environment ​​​​​​​

Lars Österlund is Professor in solid state physics with specialization in environmental science and technology at Uppsala University. He is board member of the Uppsala Center for Photon Sciences, and is vice-chairman of the International Science Program. He is the co-founder of the Swedish Society of Vibrational Spectroscopy and was its president from 2010-2017. He is currently also CEO of a spin-off company developing micro-structured diamond waveguides.

Prof. Österlund has a PhD from 1997 from Chalmers, were his thesis work involved fundamental surface science studies of photo-induced surface reactions on single crystal surfaces employing a broad range of surface spectroscopic methods and reaction kinetic modelling. His postdoc research involved fundamental studies of surface reactions on single crystal surfaces employing scanning tunneling microscopy (STM), Monte-Carlo simulations of surface kinetics, and development of a high-pressure STM with atom-resolved imaging capabilities up to 1 bar and atomistic proof that was used to bridge the so called pressure gap in catalysis. A general theme of his current research is development of catalytic materials, including solar light responsive materials, such as photocatalytic materials, self-cleaning surface coatings, solid state gas-sensors and smart windows and façades within the general theme of technologies for improved indoor climate. His group studies fundamental and applied aspects of surface reactions on solid surfaces and photo-induced reactions on semiconducting materials with applications in indoor air cleaning, self-cleaning, and water cleaning. Recent internationally recognized results from his research include the invention of a simple method to modify acid-base properties of oxide surfaces based on photo-fixation of electrophilic or nucleophilic molecules from gas-phase (Handelsbanken Innovation Prize 2009; subject of commercialization), which also has been extended to a new low-temperature photocatalyst with superior sustained activity. His group has recently developed a new photocatalytic multilayer material for sustained indoor air-cleaning films for smart windows that allows for one-pass cleaning of VOC up to low ppm levels. Other recent activities include developed a new PVD methodology to prepare (001) facet-controlled anatase TiO2 nanoparticle films for photocatalysis applications; discovery of a general structure-reactivity relationship of photocatalytic anatase and rutile titania nanoparticles (patented); development of colloidal lithography for fabrication of ordered nano-patterned multi-layered photonic bandgap materials for photocatalysis applications, invention of microfabricated diamond IR waveguide methods for biomolecular imaging and integration with affinity layer technology (patented); and development of Raman imaging methods in nanomedical applications. Prof. Österlund has published 226 scientific publications including 6 invited book chapters, and he holds 6 international patents.

Director of the Ural Center of Shared Use “Modern Nanotechnology”, Ural Federal University, Ekaterinburg
Shapes of isolated domains in uniaxial ferroelectrics ​​​​​​​
 
  • Professor of the Chair of Physics of the Condensed Matter and Nanosized Systems, School of Natural Sciences and Mathematics, Ural Federal University, Ekaterinburg.
  • Head of Ferroelectrics Lab, School of Natural Sciences and Mathematics, Ural Federal University, Ekaterinburg.
  • Honorary Worker of High Professional Education of Russian Federation, since 2005
  • IEEE Senior Member, 2016
  • Russian National Award Winner: “Professor of the Year” on Natural Sciences, 2018.
  • Author of more than 400 publications in peer-reviewed journals and 10 book chapters.
  • Hirsh Index – 33, number of citations – above 4000 (WoS).
  • He is the author of key results on nanodomain engineering in ferroelectrics. He is also known in the field of ferroelectric domain kinetics for elucidating works on the polarization switching.
  • He is currently engaged in research of the kinetics and statics of the domain structure in ferroelectrics, and micro- and nanodomain engineering in lithium niobate and lithium tantalate for nonlinear optical applications.

Work abroad:

  • Visiting Professor of Stanford University, Stanford, CA, December 1997, April 1998, July 1998, March 1999, July 1999, September 1999, August 2001, February 2002, August 2002.
  • Visiting Professor of Penn State University, University Park, PA, August - September 1999.
  • Visiting Professor of IWE RWTH Aachen, Aachen, Germany, July 1997, August 2000.
  • Visiting Professor of Darmstadt Technical University, Darmstadt, Germany, August 2000, July 2002, July 2003, July 2004, July 2005, July 2006.
  • Visiting Professor of National Institute for Materials Science, Tsukuba, Japan, March, December 2000, November-December 2001, May 2002, October 2003, September 2004, February 2008.
  • Visiting Professor of Laboratoire Matériaux et Microélectronique de Provence, Universite de Toulon et du Var, La Garde, France, June-July 2001, July 2003, July 2004, July 2005, July 2006, July 2006, July 2007.
  • Visiting Professor of Laboratoire de Physique de la Matiere Condensee de Universite de Nice - Sophia Antipolis, Nice, France, September 2002.

Memberships

  • Member of Scientific Council of Russian Academy of Science on Ferroelectrics and Dielectrics, since 1990.
  • Editorial Board Member of the International Journal “Integrated Ferroelectrics”, since 1992.
  • Member of Material Research Society, since 1995.
  • Member of Optical Society of America, since 2002
  • Editorial Board Member of the International Journal “Ferroelectrics”, since 2006.
  • Member of Nano-technological Society of Russia, since 2008.
  • Member of European Optical Society, since 2009.
  • Editor of Journal of Advanced Dielectrics, since 2012.
  • President of Ural Branch of Optical Society of Russia, since 2013.
  • Member of the Institute of Solid State Physics, University of Latvia (ISSP UL) International Advisory Council, since 2014.
  • Member of council on scientific, technological, and innovation collaboration of BRICS countries, since 2015.
  • Member of the Ferroelectrics Committee of the IEEE Ultrasonics, Ferroelectrics, and Frequency Control Society, since 2015.
  • IEEE Senior Member, since 2016.
  • Invited lecturer at more than 100 International Conferences and Scientific Schools.
  • Reviewer for International Journals: “ACS Applied Materials & Interfaces”, “ACS Nano”, “Advanced Electronic Materials“, “Applied Physics Letters”, “Applied Surface Science”, “The European Physical Journal B”, “The Journal of Physical Chemistry”, “Journal of Advanced Dielectrics”, “Journal of Applied Physics", “Journal of American Ceramic Society”, “Journal of Inorganic Materials”, “Journal of Physics D”, “IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control”, “Integrated Ferroelectrics”, “Ferroelectrics”, “Laser and Photonics Review”, “Materials Chemistry and Physics”, “Materials Science and Engineering B”, “Micron”, “Nanoscale”, “Nanotechnology”, “Nature Materials”, “Nature Nano”, “New Journal of Physics”, “Optical Materials”, “Optics Express”, “Physica B: Condensed Matter”, “Physica Status Solidi”, “Thin Solid Films”, “Physics of Solid State”, etc.
  • Member of International Advisory Board of Asian Meeting on Ferroelectricity (AMF)
  • Member of Organizing Committee of International Symposiums on Application of Ferroelectrics (ISAF)
  • Member of International Advisory Board of International Symposium on Ferroelectric Domains (ISFD)
  • Member of International Advisory Board of Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF)

Organization of International Conferences:

  1. International Symposium “Micro- and Nano-scale Domain Structuring in Ferroelectrics”, November 15-19, 2005
  2. 2nd International Symposium “Micro- and Nano-scale Domain Structuring in Ferroelectrics”, August 22-27, 2007
  3. 3rd International Symposium “Micro- and Nano-scale Domain Structuring in Ferroelectrics”, September 13-18, 2009
  4. Joint International Symposium “11th International Symposium on Ferroic Domains and Micro- to Nanoscopic Structures” and “11th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity” (ISFD-11-RCBJSF), August 20-24, 2012
  5. International Conference "Piezoresponse Forсe Microscopy and Nanoscale Phenomena in Polar Materials" with Int. Youth Conference "Functional Imaging of Nanomaterials” (PFM-2014), July 14-17, 2014
  6. International Workshop “Modern Nanotechnologies” (IWMN 2015), August 27-29, 2015
  7. IV Sino-Russian ASRTU Symposium on Advanced Materials and Processing Technology, June 23-26, 2016
  8. International Workshop “Modern Nanotechnologies” (IWMN 2016), August 27-29, 2016
  9. International Conference “Scanning Probe Microscopy 2017”(SPM -2017), August 27-30, 2017

Awards:

Honorary Worker of High Professional Education of Russian Federation, since 2005
Russian National Award “Professor of the Year” on Natural Sciences, 2018.

Publications:

Papers: more than 400;
Joint monographs chapters 10;
Patents 10;
Citation index 4003; Hirsh index: 33 (Web of Science)

Supervisor of 23 PhD theses.

Research interests:

  • Domain engineering in lithium niobate and lithium tantalate for nonlinear optical application;
  • Micro and nano-domain engineering in ferroelectrics;
  • Ferroic domain structure: arising and evolution;
  • Kinetics of phase transformations;
  • Nanotechnology;
  • Nanotoxicology;
  • Material design and structural color inspired by biomimetic approach.

Selected publications.

Chapters in books:

  1. V.Ya. Shur, Fast Polarization Reversal Process: Evolution of Ferroelectric Domain Structure in Thin Films, in "Ferroelectric Thin Films: Synthesis and Basic Properties", Ferroelectricity and Related Phenomena series, Ed. by C.A. Paz de Araujo, J.F. Scott, G.W. Taylor, Gordon & Breach Science Publ., 1996, V.10, Ch.6, pp.153-192.
  2. V.Ya. Shur, E.L. Rumyantsev, and S.D. Makarov, The Geometrical Phase Transformations During Evolution in Finite Media, in «Mathematics of Microstructure Evolution», EMPMD Monograph Series, Ed. by L.-Q. Chen, B. Fultz, J.W. Cahn, J.R. Manning, J.E. Morral, and J.A. Simmons, 1996, V.4, pp.187-194.
  3. V.Ya. Shur, Correlated Nucleation and Self-organized Kinetics of Ferroelectric Domains, in “Nucleation Theory and Applications”, Ed. by J.W.P. Schmelzer, WILEY-VCH (Weinheim), 2005, Ch.6, pp.178-214.
  4. V.Ya. Shur, Kinetics of Ferroelectric Domains: Application of General Approach to LiNbO3 and LiTaO3, in “Frontiers of Ferroelectricity”, Ed. by S.B. Lang, H.L.W.Chan, Springer, 2007, pp.199-210.
  5. V.Ya. Shur, Nano- and Micro-domain Engineering in Normal and Relaxor Ferroelectrics, in “Handbook of advanced dielectric, piezoelectric and ferroelectric materials. Synthesis, properties and applications”, edited by Zuo-Guang Ye, Woodhead Publishing Ltd, 2008, pp.622-669.
  6. V.Y. Shur, Lithium niobate and lithium tantalate-based piezoelectric materials, in “Advanced Piezoelectric Materials: Science and technology”, Ed. by K. Uchino, Woodhead Publishing Ltd, 2010.
  7. I. Coondoo, S. Kopyl, M. Ivanov, V.Ya. Shur, and A.L. Kholkin, Energy harvesting with biomaterials, in “Electrically Active Materials for Medical Devices”, Ed. by S.A.M. Tofail & J. Bauer, Imperial College Press, London, 2016, pp.297-313.
  8. M. Ivanov, S. Kopyl, S.A.M. Tofail, K. Ryan, B.J. Rodriguez, V.Ya. Shur, and A.L. Kholkin, Ferroelectricity in synthetic biomaterials: hydroxyapatite and polypeptides, in “Electrically Active Materials for Medical Devices”, Ed. by S.A.M. Tofail & J. Bauer, Imperial College Press, London, 2016, pp.150-166.
  9. V.Ya. Shur, Nano- and Micro-Domain Engineering of Lithium Niobate and Lithium Tantalate for Piezoelectric Applications, in “Advanced Piezoelectric Materials, Second edition”, Ed. by Kenji Uchino, © Woodhead Nature Publishing, 2017, pp. 235-270.
  10. B.A. Katsnelson, L.I. Privalova, M.P. Sutunkova, I.A. Minigalieva, V.B. Gurvich, V.Y. Shur, E.V. Shishkina, O.H. Makeyev, I.E. Valamina, A.N. Varaksin, and V.G. Panov, Experimental Research into Metallic and Metal Oxide Nanoparticle Toxicity in vivo, in “Bioactivity of Engineered Nanoparticles”, series: Nanomedicine and Nanotoxicology, Eds. Bing Yan, Hongyu Zhou and Jorge Gardea-Torresdey, Springer, Singapore, 2017, pp. 259-319.

Papers

  1. R.G. Batchko, V.Y. Shur, M.M. Fejer, R.L. Byer, Backswitch poling in lithium niobate for high-fidelity domain patterning and efficient blue light generation, Appl. Phys. Lett., 1999, V.75, N.12, pp.1673-1675.
  2. V.Ya. Shur, E.L. Rumyantsev, S.D. Makarov, Kinetics of phase transformations in real finite systems: application to switching in ferroelectrics, J. Appl. Phys., 1998, V.84, N.1, pp.445-451.
  3. V.Ya. Shur, E.L. Rumyantsev, E.V. Nikolaeva, E.I. Shishkin, D.V. Fursov, R.G. Batchko, L.A. Eyres, M.M. Fejer, R.L. Byer, Nanoscale Backswitched Domain Patterning in Lithium Niobate, Appl. Phys. Lett., 2000, V.76, N.2, pp.143-145.
  4. E. Strelcov, A.V. Ievlev, S. Jesse, I.I. Kravchenko, V.Y. Shur, S.V. Kalinin, Direct Probing of Charge Injection and Polarization-Controlled Ionic Mobility on Ferroelectric LiNbO3 Surfaces, Advanced Materials, 2014, V.26, No.6, pp.958-963. (doi 10.1002/adma.201304002). (Impact factor 19.791)
  5. A.E. Nguyen, P. Sharma, T. Scott, E. Preciado, V. Klee, D. Sun, I-Hsi (Daniel) Lu, D. Barroso, Suk Hyun Kim, V.Ya. Shur, A.R. Akhmatkhanov, A. Gruverman, L. Bartels, P.A. Dowben, Towards ferroelectric control of monolayer MoS2, Nano Letters, 2015, V.15, pp.3364−3369. (Impact factor 12.712)
  6. A.V. Ievlev, S. Jesse, A.N. Morozovska, E. Strelcov, E.A. Eliseev, Y.V. Pershin, A. Kumar, V.Ya. Shur, and S.V. Kalinin, Intermittency, Quaziperiodicity, and Chaos during Scanning Probe Microscopy Tip-induced Ferroelectric Domain Switching, Nature Physics, 2014, V.10, pp. 59-66;
    doi 10.1038/nphys2796       (Impact factor 22.806)
  7. A.V. Ievlev, A.N. Morozovska, E.A. Eliseev, V.Ya. Shur, and S.V. Kalinin, Ionic Field Effect and Memristive Phenomena in Single-point Ferroelectric Domain Switching, Nature Communications, 2014, V.5, Article number: 4545           doi:10.1038/ncomms5545         (Impact factor 12.124)
  8. A.V. Ievlev, D.O. Alikin, A.N. Morozovska, O.V. Varenyk, E.A. Eliseev, A.L. Kholkin, V.Ya. Shur, and S.V. Kalinin, Symmetry Breaking and Electrical Frustration during Tip-Induced Polarization Switching in the Non-Polar Cut of Lithium Niobate Single Crystals, ACS Nano, 2015, V.9, No.1, pp.769-777.  doi: 10.1021/nn506268g (Impact factor 13.942)
  9. V.Ya. Shur, A.R. Akhmatkhanov, and I.S. Baturin, Micro- and Nano-domain Engineering in Lithium Niobate, Appl. Phys. Rev., 2015, V.2, pp. 040604-1-22.  doi: 10.1063/1.4928591    
    (Impact factor 13.667)
 

University of Duisburg-Essen, Institute for Materials Science

Electrocaloric effect in barium titanate based ceramics and single crystals ​​​​​​​

Professional education:

  • 2015 Habilitation in Materials Science at University of Duisburg-Essen: “Investigation of polar structures in relaxor ferroelectrics by piezoresponse force microscopy” and a colloquium on: “Energy harvesting using the pyroelectric effect”.
  • 2000 Ph. D., Physical Chemistry, L.Ya. Karpov Institute of Physical Chemistry Moscow, Russia
  • 1995 Graduated, Solid State Physics, Moscow Engineering Physical Institute, Russia, w. Distinction

Research and Professional Experience:

  • 11/2009 – present Lecturer and senior researcher at Faculty of Engineering, Institute for Material Science, University of Duisburg-Essen, Essen, Germany.
  • 01/2005 – 10/2009 Researcher at Department of Physics, Applied Physics, University of Duisburg-Essen, Duisburg, Germany.
  • 08/2001 – 12/2004 Postdoctoral researcher, Department of Ceramic and Glass Engineering, University of Aveiro, Aveiro, Portugal
  • 06/1995 – 07/2001 PhD student, junior researcher, researcher at the Laboratory of Oxide Materials, L.Ya. Karpov Institute of Physical Chemistry, Moscow, Russia

Research Interests:

  • Study of functional materials with ferroelectric, piezoelectric, and electrocaloric properties.
  • Investigation of nanoscale properties of functional materials using scanning probe microscopy techniques.
  • Investigations of multiferroic materials: study of coupling between polar and magnetic subsystems (magnetoelectric effect); search for new types of magnetoelectric materials.
  • Synthesis and characterization of composite functional materials.

Significant Awards and Honors:

Gottschalk-Diederich-Baedeker-Preis-2016 for the best Habilitation in the natural and engineering sciences at the University of Duisburg-Essen in 2015.

Professional Activities

Reviewer for various scientific journals including “Nature Materials“, “Physical Review Letters”, “Physical Review B”, “Applied Physics Letters”, “Journal of Applied Physics”, “Ferroelectrics”, “Journal of the European Ceramics Society”, “Journal of Physics D: Applied Physics”, “Smart Materials and Structures

Invited presentations

18 invited talks at international scientific conferences

Cumulative Total Number of Articles Published in Peer Reviewed Journals:

More than 140 papers in peer reviewed journals, three book chapters. H-index=31, number of total citations > 3300

Postgraduate students supervised

Total number of PhD students supervised/co-supervised, 5

VU Team Leader
Multicomponent metal oxide systems for optical and magnetic applications 

Prof. Aivaras Kareiva is expert in the preparation and characterization of superconducting, optical and bioceramic materials bulk and thin films. He has published over 310 research articles in high level international journals. His Hirsch Index is 24. His articles were cited 2497 times. A. Kareiva visited many foreign universities (Helsinki University of Technology, Stockholm University, Harvard University, Rice University, Hasselt University, University of Saarland, University of Tuebingen, Masaryk University Brno, Tallinn University of Technology, University of Malta, Muenster University of Applied Sciences, Research Centre for Natural Sciences, Hungarian Academy of Sciences, University of Bern, Clausthal University of Technology, University of Cologne, University of Maribor, University of Geneva, Kyushu University, University of Venice, University of Strasbourg, Georgetown University and others). He supervised successfully 27 PhD students at Vilnius University, several postdocs and many foreign trainees. A. Kareiva participated or conducted several Research projects on optics and lasers with funding from NATO, the National Grant from Lithuania, the European Sixth Framework Programme, COST Action and Horizon 2020.

Contacts:

Aivaras Kareiva (aivaras.kareiva@chgf.vu.lt) – VU Team Leader
Phone: +370 52193110; +37061567428

President of the Lithuanian Academy of Sciences

Professor at Vilnius University, Faculty of Physics (Lithuania)
Dielectric Response of the Methylammonium Lead Halide Solar Cell Absorbers 

Jūras Banys graduated from Vilnius University in 1985, obtained PhD in 1990 and the second degree (doctor habilitatus) in 2000. Between 1988 and 1989, he was at Oxford University, UK, as a PhD student under the supervision of Prof. A. M. Glazer. He was awarded Humboldt Research Fellowship for post-doctoral scholars and spent the period of 1993–1995 at Leipzig University, Germany.

J. Banys published over 300 scientific papers. Currently his research group has been working on Relaxor Ferroelectrics and multiferoic materials. These investigations include single crystals, ceramics, thin films.

J. Banys won the Lithuanian National Prize for Science in 2002. In 2000 received P. Brazdžiūnas Award of the Lithuanian Academy of Sciences in the field of Experimental Physics. He is a member of the Lithuanian Physical Society, a member of the Lithuanian Materials Research Society, Member of the Lithuanian Academy of Sciences, Foreign member of the Latvian Academy of Sciences, Correspondent Member of the Saxonian Academy of Sciences in Leipzig,

member of the international advisory board of ECAPD (European Conference on Applications of Polar Dielectrics), member of the international advisory board of EMF (European Meeting on Ferroelectrics), member of the international advisory board of IMF (International Meeting on Ferroelectrics).

J. Banys has contributed to numerous Lithuanian national and international conferences as a Chair and Organizing or Program Committee Member.

Department of Materials and Ceramics Engineering and CICECO – Aveiro Institute of Materials, University of Aveiro, Portugal
Tuneable Magnetic Co(II)-Containing Layered Double Hydroxides ​​​​​​​

Andrei Salak completed of his PhD in 1994 at the Institute of Solid State and Semiconductor Physics (Minsk, Belarus). In 2002, he received a post-doctoral position in CICECO - Centre for Research in Ceramics and Composite Materials at the University of Aveiro (Aveiro, Portugal). At present, A. Salak is an Invited Researcher at CICECO. He specializes in crystal structure determination and dielectric characterization of inorganic solids, particularly perovskite-like materials and layered ion exchangers. A. Salak is a co-author of more than 100 papers in international peer-reviewed journals with over 1000 citations and 1 patent. He has completed the supervision of more than 10 Master students and 2 PhD students. A. Salak is the Principal Coordinator of the project 'Tuneable multiferroics based on oxygen octahedral structures' (TUMOCS, 2015-2018, grant 645660) that receives funding from the European Union’s Horizon 2020 programme MSCA-RISE. http://tumocs.web.ua.pt/. The project joints 7 academic organisations and 1 SME from 6 countries. Besides, A. Salak is a Local Coordinator of the project MULTISURF (MSCA-RISE, grant 645676). He is also a PI of the R&D project POCI-01-0145-FEDER-0166 funded by P2020 COMPETE and FCT-Portugal.

Experimental Physics VI, Julius Maximilian University, Würzburg, Germany

Bavarian Center for Applied Energy Research (ZAE Bayern e.V.), Würzburg, Germany

Low-Dimensional Organic Conductors for Thermoelectric Applications ​​​​​​​

Jens Pflaum studied physics at the Ruhr-University in Bochum, Germany, where he received his PhD in 1999 for his work on magnetic resonance studies on exchange coupled ferromagnetic thin films. As a post-doc fellow at Princeton University from 1999 until 2001 his research focus shifted to organic thin films and their electronic transport properties. Returning back to Stuttgart University, Germany, in 2001 he extended this work to molecular single crystals which can be considered reference systems for studying fundamental questions on charge carrier and exciton transport in narrow bandwidth semiconductors and, in particular, its interaction with lattice dynamics. In 2008 he received a professorship at the Institute of Experimental Physics VI at Julius Maximilian University in Würzburg, where since then he is addressing questions on energy research and novel applications of organic semiconductors. By the strong application driven research he was appointed group manager for ‘Organic Photovoltaics and Electronics (OPE)’ at the Bavarian Center for Applied Energy Research (ZAE Bayern e.V.) in 2008 and holds membership in various scientific committee boards, including that of the ‘International Conference on Organic Electronics (ICOE)’ or the ‘International Conference of Photovoltaics’.

Jens Pflaum’ s scientific interests span a broad range of topics, including fundamental questions on electronic and optical excitations in organic semiconductors and their implementation in thin film devices, such as OLEDs, transistors or photovoltaics. Recently he extended his activities to molecular based quantum devices, demonstrating the first, electrically driven single photon source at room temperature, as well as to thermoelectric applications of low-dimensional organic conductors.

BioCat of Fraunhofer IGB (Germany)
Functional materials for the CO2 –based electrosynthesis of ethylene oxide 

Short biography

Dr. Luciana Vieira studied chemistry and obtained her MSc. in materials science at the University of Campinas (Brazil). From 2008 to 2014 she was involved in several academic and industrial projects on electrodeposition of metals from deep eutectic solvents, ionic liquids and aqueous electrolytes at CEST (Center for Electrochemical Surface Technology, Austria). She obtained her PhD in 2014 at the Technische Universität Graz (Austria), where she continued her research on metal electrodeposition as a postdoc fellow. In 2015 she conducted postdoctoral research at the University of Campinas (Brazil) investigating the spectroelectrochemical properties of oxide nanomaterials. Since 2016 she has been working on the development of new electrocatalysts for energy conversion and storage, including electrochemical CO2 reduction, at the institute branch BioCat of Fraunhofer IGB (Germany). Since 2018 she is coordinating the European project CO2EXIDE (co2exide-eu.e-p-c.de).

Publication in Journals

  1. Silveira, J. V; Vieira, L.L.; Aguiar, A. L.; Freire, P.T.C, Mendes Filho, J; Alves, O.A. and Souza Filho, A. G. Temperature-dependent Raman spectroscopy study in MoO3 nanoribbons, Spectrochimica Acta A 193, 47-53 (2018).
  2. Vieira, L., Burt, J., Richardson, P.W., Schloffer, D., Fuchs, D., Bartlett, P., Reid, G. and Gollas, B; Tin, bismuth and tin-bismuth alloy electrodeposition from halometallate salts in deep eutectic solvents, Chemistry Open 6,393-401 (2017).
  3. Vieira, L.; Schennach, R. and Gollas, B; The effect of the electrode material on the electrodeposition of zinc from deep eutectic solvents, Electrochimica Acta 197, 344-352 (2016).
  4. Vieira, L.; Schennach, R. and Gollas, B; PM-IRRAS of a glassy carbon/deep eutectic solvent interface, Physical Chemistry Chemical Physics 17, 12870-12880 (2015).
  5. Vieira, L.; Whitehead, A. and Gollas, B; Mechanistic studies of zinc electrodeposition from deep eutectic electrolytes, Journal of The Electrochemical Society, 161 (1) D7-D13 (2014).
  6. Vieira, L.; Whitehead, A. and Gollas, B; Mechanistic studies of zinc electrodeposition from deep eutectic electrolytes, ECS Transactions, 50 (52) 83-94 (2013).
  7. Silveira, J. V; Vieira, L.L.; Mendes Filho, J; Sampaio, A. J. C.; Alves, O.A. and Souza Filho, A. G. Temperature-dependent Raman spectroscopy study in MoO3 nanoribbons, J. Raman Spectroscopy 10, 1407-1412 (2012).

Oral Presentations in Conferences

  1. Vieira, L., Csepei; L., Gärtner; T., Sieber, V; Energy as a Renewable Resource for Synthesis, speaker and organizer at the Valorization of Renewable Resource Meeting, Campinas - Brazil, 09.03.2018.
  2. Vieira, L., Gärtner; T., Csepei; L., Steffler; F., Sieber, V Elektrochemische Anwendung von neuen klassischen Katalysatoren, invited talk at Seminar und Anwendertreffen: Elektrochemie – Anwendungen in Forschung und Technik, Frankfurt - Germany, 27.03.2017.
  3. Vieira, L., Gärtner; T., Csepei; L., Steffler; F., Sieber, V Renewable energy as the driving force towards electrocatalysis, invited talk at the 26th ATC Industrial Inorganic Chemistry –Materials and Processes, Frankfurt - Germany, 24.02.2017.
  4. Vieira L.L., Fuchs D, Schennach R, Bayer B, Gollas B. The Carbon Electrode/Deep Eutectic Solvent Interface: Electrochemistry and Spectroelectrochemistry, 12th ISEAC Discussion Meet on Electrochemistry and its Applications, Mumbai, India, 7-8.12.2016.
  5. Gollas, B, Vieira, L., Fuchs, D. and Schennach; R., Electrochemistry and Spectroelectrochemisry of Carbon Electrode/Deep Eutectic Solvent Interfaces, The 67th Annual Meeting of the International Society of Electrochemistry, The Hague-The Netherlands, 25.08.2016.
  6. Vieira, L.L., Fuchs, D., Schennach, R., & Gollas, The Carbon Electrode/Deep Eutectic Solvent Interface: Electrochemistry and Spectroelectrochemistry. 26th EUCHEM Conference on Molten Salts and Ionic Liquids, Wien, Austria, 3-8.07.2016.
  7. Vieira, L. L., Schennach, R., & Gollas, B.; The Carbon Electrode/Deep Eutectic Solvent Interface - Electrochemistry and Spectroelectrochemisry. 19th Topical Meeting of the International Society of Electrochemistry, Auckland-New Zeeland, 17-20.04.2016.
  8. Gollas, B; Vieira, L. and Schennach; R.; Electrochemistry and In-Situ PM-IRRAS of Electrode/Deep Eutectic Solvent Interfaces, invited talk at COST Workshop "Ionic liquids at interfaces", Belek-Türkei, 03.10.2015.
  9. Gollas, B; Vieira, L. and Schennach; R. ; The effect of the electrode material on the electrodeposition of zinc from deep eutectic solvents, 13th International Fischer Symposium, Lübeck-Germany, 09.06.2015.
  10. Gollas, B; Vieira, L. and Schennach; R. PM-IRRAS Spectroelectrochemistry at the Glassy Carbon/Deep Eutectic Solvent Interface Electrochemistry 2014, Mainz-Germany, 22.09.2014.
  11. Vieira, L.; Schennach R. and Gollas, B.; Mechanistic Studies of Zinc Electrodeposition from Deep Eutectic Electrolytes. 15th Austrian Chemistry Days (Chemietage), Graz-Austria, 23.09.2013.
  12. Vieira, L.; Gollas, B.; Schennach, R.; Mechanistic Studies of Zinc Electrodeposition from Deep Eutectic Electrolytes. Pacific Rim Meeting on Electrochemical and Solid-State Science, Honolulu-USA, 07.10.2012.
  13. Gollas, B.; Vieira, L.; Schennach, R.; Mechanistic Studies of Zinc Electrodepostion from Deep EutecticElectrolytes. Electrochemistry 2012 from Gesellschaft Deutscher Chemiker, Munich-Germany, 17.09.2012.
  14. Vieira, L.; Schennach R. and Gollas, B.; Mechanistic Studies of Zinc Electrodepostion from Deep Eutectic Electrolytes. Spectroelectrochemistry Meeting, Dresden-Germany, 26.08.2012.
  15. Vieira, L.; Schennach R. and Gollas, B. Mechanistic Studies of Zinc Electrodeposition from Deep Eutectic Electrolytes. 14th Austrian Chemistry Days (Chemietage), Linz-Austria, 07.09.2011.
  16. Gollas, B.; Whitehead, A.; Pölzler, M; Vieira, L.; Zinc electrodeposition from a deep eutectic system containing choline chloride and ethylene glycol. Electrochemistry 2010, Bochum-Germany, 13.09.2010

Poster Presentations

  1. Vieira, L., Kavunga, S., Iwanow, M., Kawala, A., Niedergall, K., Schiestel, T., Csepei, L., Steffler, F., Gärtner, T. and Sieber, V.; Electro-Bio-Catalytic Conversion of CO2 to Valuable Products, International Summer School on CO2 conversion, Villars-sur-Ollon - Switzerland, 30.08.2016
  2. Vieira, L., Kavunga, S., Csepei, L., Gärtner, T., Steffler, F. and Sieber, V.; Electro-Bio-Catalytic Conversion of CO2 to Valuable Products, The 67th Annual Meeting of the International Society of Electrochemistry, The Hague-The Netherlands, 24.08.2016.
  3. Gollas, B, Vieira, L. and Whitehead, A. and; The Mechanism of Zinc Electrodeposition from Deep Eutectic Electrolytes onto Glassy Carbon, Gold, Platinum, Copper and Steel Electrodes, The 65rd Annual Meeting of the International Society of Electrochemistry, Lausanne-Switzerland, 05.09.2014.
  4. Vieira, L.; Schennach R. and Gollas; Surface Chemistry of Glassy Carbon in a Deep Eutectic Solvent: A Spectroelectrochemical PM-IRRAS Study, The 65rd Annual Meeting of the International Society of Electrochemistry, Lausanne-Switzerland, 04.09.2014.
  5. Vieira, L.; Schennach R. and Gollas; PM-IRRAS of Dynamic Processes at the Glassy Carbon/Deep Eutectic Solvent Interface, Poster prize in The 5th Conference on Molten Salts and Ionic Liquids (EUCHEM), Tallinn-Estonia, 07.07.2014.
  6. Gollas, B., Vieira, L. L., & Whitehead, A. H. Electrodeposition of Zn from Deep Eutectic Electrolytes onto Glassy Carbon, Au, Pt, Cu, and Steel Electrodes. Poster session presented at EUCHEM 2014 Conference on Molten Salts and Ionic Liquids XXV, Tallinn/Estland, 08.07.2014
  7. Kosmus, P., Vieira, L. L., Gollas, B., & Steiner, O. The influence of ionic liquid electrolyte stability on the properties of electroplated aluminum layers. 15th Austrian Chemistry Days, Graz-Austria, 25.09.2013
  8. Kosmus, P.; Vieira, L.; Gollas, B. and Steiner, O.; Electroplating of Aluminium from Ionic Liquids, The 4th South-East Europe Symposium on Electrochemistry, Ljubljana-Slovenia, 26.05.2013.
  9. Vieira, L. and Gollas, B.; Zinc electrodeposition from a choline chloride-based deep eutectic electrolyte, The 63rd Annual Meeting of the International Society of Electrochemistry, Prague-Czech Republic, 19.08.2012.
  10. Silveira, J. V; Freire, P.T.C.; Mendes Filho, J; Vieira, L.L.; Alves, O.A. and Souza Filho, A. G.; High pressure Raman studies of MoO3 nanorods, The 14th International Conference on High Pressure Semiconductor Physics, Changchun-China, 01.08.2010.
  11. Vieira, L.; Ferreira, O. P. and Alves, O. L.; Synthesis of WS2 nanotubes from WO3 in situ generated nanorods, E-MRS 2009 Spring Meeting, Strasbourg-France, 10.06.2009.
  12. Vieira, L.; Dias Neto, J. M.; Ferreira, O. P. and Alves, O. L.; Synthesis of tungsten oxide nanorods from a WCl6 precursor, The 31st Annual Meeting of the Brazilian Chemical Society, Aguas de Lindoia - Brazil, 26.05.2008.
  13. Vieira, L.; Ferreira, O. P. and Alves, O. L.; Synthesis and characterization of molybdenum oxide nanorods, The 31st Annual Meeting of the Brazilian Chemical Society (SBQ), Aguas de Lindoia-Brazil, 27.05.2008.
  14. Vieira, L.; Ferreira, O. P. and Alves, O. L.; Synthesis and characterization of tungsten oxide nanorods, The 30st Annual Meeting of the Brazilian Chemical Society (SBQ), Aguas de Lindoia-Brazil, 02.06.2007.
  15. Vieira, L.; Paulino, I. S. and Felisberti, M. I.; The effect of the residual catalyst on the photo- and thermal-degradation of high density polyethylene, The 8th Brazilian Conference on Polymers (CBPol), Aguas de Lindoia-Brazil, 01.06.2005.
 
St. Petersburg Academic University and Peter the Great St. Petersburg Polytechnic University
Plasmonic nanoislands on glass: formation and properties ​​​​​​​

Education: 

1970-1976 undergraduate studies at Leningrad Polytechnic
1978-1981post-graduate studies at Leningrad Polytechnic

Degrees:

M.Sci. (Radiophysics) in 1976 from Leningrad Polytechnic
Ph.D. (Technical Sciences) in 1981 from Leningrad Polytechnic (PhD Thesis “Integrated optics information processing devices”)
Dr.Sci. (Physics and Mathematics) in 1992 from Russian National Examination Committee (Dr.Sci. Thesis “Materials and technologies of nonlinear integrated optics”)

Positions:

Since 2012: Full Professor at St. Petersburg Academic University and part-time Professor at Peter the Great St. Petersburg Polytechnic University (Head of Dept. of Physics and Technology of Nanostructures)
2009-2012: Full Professor at St. Petersburg State Polytechnic University, Vice-Head of Solid State Physics Dept., Vice-Dean of Faculty of Physics and Technology,  part-time Professor at St. Petersburg Academic University
1992 -2009: Full Professor at St. Petersburg State Polytechnic University, Vice-Head of Solid State Physics Dept.,
1987-1992: Researcher, Senior Researcher, Associated Professor at St. Petersburg Technical University (former Leningrad Polytechnic)
1985-1986: PostDoc at Royal Institute of Technology, Stockholm, Sweden
1981-1984: Junior Researcher at Leningrad Polytechnic
1976-1978: Engineer at Leningrad Polytechnic

Visiting Positions:

Visiting Professorship:  University of Bordeaux, France; Shanghai Inst. of Ceramics, China; Cornell University, USA; University de Santiago de Compostella, Spain; Swiss Federal Polytechnic, Lausanne.
Visiting Researcher: University of Tsukuba, Japan; University Paris VI, France; University of Limoges, France.

Teaching:

Lecturing: Solid State Optics, Quantum Electronics, Optical Information Processing, Integrated Optics, Nonlinear Optics.
Supervisor of Master and PhD students, Scientific Adviser of Doctor of Science Fellows.
Scientific papers, conference talks and patents:
~250 research papers, h-index 26 (Scopus); ~200 talks at conferences and workshops, 6 patents

Research interests:

Material Science, Physics of Glasses, Diffusion and Ion Exchange, Nanostructures, Plasmonics, Nonlinear Optics, Integrated Optics, Semiconductor Lasers.

Chair professor Department of Materials and Optoelectronic Science

Preparation and characterization of heteroepitaxial Cu2O thin film and devices on metallic substrates 

Education:

2000, Ph.D. School of Optics/(CREOL), University of Central Florida, Orlando, FL. USA

Experience:

  1. Vice president for Research and Development, National Sun Yat-sen University, Kaohsiung, Taiwan.
  2. 2009 ~ Current: Technical consultant, Korea Atomic Energy Research Institute (KAERI).
  3. 2010 ~ Current, Ad joint research fellow, National Synchrotron Radiation Research Center, Taiwan.
  4. 2000~2004, Material research scientist, Crystal Photonics Inc., Sanford, FL, USA.

Areas of Expertise: single crystal growth, condensed matter physics

E-mail: mitch@faculty.nsysu.edu.tw

Biography:

Professor Mitch Chou joined the faculty at NSYSU in 2004 and served as chair of the Department of Materials and Optoelectronic Science, 2012~2015. His current researches include laser, compound semiconductor, high temperature superconductor, topological insulator, and scintillator. He was a visiting scientist at some institutes in Germany, including Max Planck Institute for Solid State Research (MPI), Stuttgart ; Institute of Applied Physics, Karlsruhe University ; Institute of Crystal Growth (IKZ), Berlin ; Paul Drude Institute (PDI), Berlin.

Prof. Chou is the recipient of:

  1. 2014, Outstanding Scientific Contribution Award granted by Prime Minister of Taiwan
  2. 2012 & 2015, Outstanding Research Award of Ministry of Science and Technology (MOST), Taiwan