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Alexandr Fonari

Graduate Student, Department of Chemistry, Georgia Institute of Technology (GT), Atlanta, GA, 30332-0400.
Email: firstname.lastname@gatech.edu;

EDUCATION:

  • Ph. D. (Chemistry) advisors: Prof. Jean-Luc Brédas and Dr. Veaceslav Coropceanu, GT (2011 – 2016).
    Thesis: Theoretical Investigations of High-Conductivity Binary Organic Crystals for Electronic Applications.
  • M. Sc. (Chemistry) advisors: Prof. Mikhail Yu. Antipin and Prof. Tatiana V. Timofeeva, New Mexico Highlands University (2009 – 2011). GPA: 3.88/4.00.
    Thesis: X-Ray Diffraction and Computational Studies of Materials for Photonics and Electronic Applications.
  • B. Sc. (Physics) advisor: Prof. Sophia I. Klokishner, Moldova State University (2006 – 2009). GPA: 8.4/10.
    Thesis: Theoretical Investigations of Crossover Effects in Fe(II) Ions.

RESEARCH EXPERIENCE:

  • Georgia Institute of Technology:
  • Theoretical investigation of semiconducting character of organic segregated- and mixed-stack charge transfer complexes: single molecule, cluster and periodic boundary calculations.
  • Use of both ab initio and model Hamiltonians to understand ground and excited state properties of highly correlated organic materials, with applications in electronics and superconductivity.
  • Evaluating significance of lattice vibrations and electron-phonon coupling in charge transport of crystals of conjugated small organic molecules.
  • New Mexico Highlands University:
  • Single crystal X-ray diffraction (XRD) studies of organic, organometallic compounds, and metal-organic frameworks.
  • High resolution XRD investigations yielding experimental charge-density distribution of organic and organometallic compounds.
  • Structural studies of crystal packing motifs of compounds for organic electronics.

SKILLS:

  • Calculation of ground and excited states of molecules and molecular clusters using HF/DFT/explicit correlation techniques. Codes: NWChem, TURBOMOLE, Gaussian, and Q-Chem.
  • Calculation of band structure, density of states, decomposed density of states, equilibrium geometry, and phonons in organic solids. Codes: Quantum Espresso, VASP, and CRYSTAL.
  • Usage of LAPACK and BLAS libraries in FORTRAN90.
  • Compilation, optimization, and support of the quantum chemical codes on high performance clusters (AMD/Intel).
  • Knowledge of scripting languages: Perl, BASH, Python, and operating systems: UNIX, MacOS, Windows.
  • Usage and support of Bruker SMART APEX II three-axial diffractometer.
  • Modeling disorder of guest and solvent molecules in metal-organic frameworks.
  • Structure solution using direct and Patterson methods. Structure refinement using SHELXTL suite.

PEER-REVIEWED PUBLICATIONS:

  1. E. S. Leonova, N. S. Makarov, A. Fonari, et al., Synthesis, structure, and one- and two-photon absorption properties of N-substituted 3,5-bisarylidenepropenpiperidin-4-ones, J. Mol. Struct. ( 2013 ): 10.1016/j.molstruc.2012.12.034.
  2. A. O. El-Ballouli, R. S. Khnayzer, J. C. Khalife, A. Fonari, et al., Diarylpyrenes vs. Diaryltetrahydropyrenes: Synthesis, Crystal Structures, Fluorescence, and Upconversion Photochemistry. J. Mater. Chem. C ( 2012 ): 10.1039/c2tc00474g.
  3. I. V. Magedov, N. M. Evdokimov, A. S. Peretti, M. Karki, D. T. Lima, L. Frolova, M. R. Reisenauer, A. E. Romero, P. Tongwa, A. Fonari, et al., Reengineered Epipodophyllotoxin. ChemComm ( 2012 ): 10.1039/C2CC35044K.
  4. L. E. Polander, L. Pandey, A. Romanov, A. Fonari, et al., 2,6-Diacylnaphthalene-1,8:4,5-Bis(dicarboximides): Synthesis, Reduction Potentials, and Core Extension. JOC ( 2012 ): 10.1021/jo3006232.
  5. I. V. Kosilkin, E. A. Hillenbrand, P. Tongwa, A. Fonari, et al., Synthesis, structure, thermal and nonlinear optical properties of a series of novel D-pi-A chromophores with varying alkoxy substituents. J. Mol. Struct. ( 2011 ): 10.1016/j.molstruc.2011.09.032.
  6. A. Fonari, et al., Experimental and theoretical structural study of (3E,5E)-3,5-bis-(benzylidene)-4-oxopiperidinium mono- and (3E,5E)-3,5-bis-(4-N,N-dialkylammonio)benzylidene)-4-oxopiperidinium trications. J. Mol. Struct. ( 2011 ): 10.1016/j.molstruc.2011.06.020.
  7. A. Fonari, et al., Two polymorphs of phenanthro[4,5-abc]phenazine-18-crown-6: Preparation, X-ray diffraction and DFT studies. J. Mol. Struct. ( 2011 ): 10.1016/j.molstruc.2011.04.039.
  8. A. Fonari, et al., On justification of Cu(II) environment in mononuclear complexes: Joint X-ray and AIM studies. Polyhedron ( 2011 ): 10.1016/j.poly.2011.04.002.
  9. E. S. Leonova, M. V. Makarov, E. Y. Rybalkina, S. L. Nayani, P. Tongwa, A. Fonari, et al., Structure-cytotoxicity relationship in a series of N-phosphorus substituted E,E-3,5-bis(3-pyridinylmethylene)- and E,E-3,5-bis(4-pyridinylmethylene) piperid-4-ones. Eur. J. Med. Chem ( 2010 ): 10.1016/j.ejmech.2010.09.058.

APPOINTMENTS:

  • 2011 – Present: Research Assistant, Brédas lab, GT.
  • Fall, 2011: Teaching Assistant, General Chemistry (101), GT.
  • 2010 – 2011: Research Assistant, X-Ray facility, New Mexico Highlands University (NMHU).
  • Fall, 2009: Teaching Assistant, Quantitative Analysis (321), NMHU.
  • 2008 – 2009: Teaching Assistant, Computer Science (101), Moldova State University.
  • 2008 – 2009: High School Physics Teacher, Republic of Moldova.

INTERSHIPS:

  • Summer, 2010: Summer school Hooked on Photonics sponsored by NSF, Prof. J.-L. Brédas group (GT).
  • Summer, 2009: Prof. M.Yu. Antipin group, X-Ray Structural Centre, Chemistry and Material Sciences Division of Russian Academy of Sciences, Moscow, Russia.

AWARDS:

  • Second best poster award at the Southeast Theoretical Chemistry Association (SETCA) Annual Meeting (University of Georgia, Athens, GA, May 17-19, 2012).
  • Phi Kappa Phi Honor Society member.