Alexandr Fonari, PhD

Senior Scientist at Schrödinger, New York, NY


Total: 23 peer-reviewed publications, cited 163 times, h-index is 7: Google Scholar profile

  1. A. Fonari et al., “Vibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride (PMDA) as a case study”, Journal of Chemical Physics (2015): 10.1063/1.4936965

  2. R. Castaneda, V. N. Khrustalev, A. Fonari, et al., “Mixed-Stack Architecture and Solvatomorphism of Trimeric Perfluoro-ortho-Phenylene Mercury complexes with Dithieno[3,2-b:2’,3’-d]thiophene”, Journal of Molecular Structure (2015): 10.1016/j.molstruc.2015.07.053

  3. A. A. Bakulin, R. Lovrincic, Y. Xi, O. Selig, H. J. Bakker, Y. L.A. Rezus, P. K. Nayak, A. Fonari, et al., “Mode-selective vibrational modulation of charge transport in organic electronic devices”, Nature Communications (2015): 10.1038/ncomms8880

  4. L. Stevens, K. Goetz, A. Fonari, et al., “Temperature Mediated Polymorphism in Molecular Crystals: The Impact on Crystal Packing and Charge Transport”, Chemistry of Materials (2015): 10.1021/cm503439r

  5. K. Goetz, A. Fonari, et al., “Freezing-in Orientational Disorder Induces Crossover from Thermally Activated to Temperature-Independent Transport in Organic Semiconductors”, Nature Communications (2014): 10.1038/ncomms6642

  6. A. Fonari et al., “Impact of Exact Exchange in the Description of the Electronic Structure of Organic Charge-Transfer Molecular Crystals”, Physical Review B (2014): 10.1103/PhysRevB.90.165205

  7. S. K. Mohapatra, A. Fonari, et al., “Dimers of Nineteen-Electron Sandwich Compounds: Crystal and Electronic Structures, and Comparison of Reducing Strengths”, Chemistry – A European Journal (2014): 10.1002/chem.201404007. Back cover

  8. A. Fonari et al., “Toward Antikekulene: Angular 1,2-Di-, 2,3-Di-, and 1,2,15,16-Tetrachloro[6]phenylene”, Synlett (2014): 10.1055/s-0034-1379140

  9. L. Zhu, Y. Yi, A. Fonari, et al., “Electronic Properties of Mixed-Stack Organic Charge-Transfer Crystals”, J. Phys. Chem. C (2014): 10.1021/jp502411u

  10. V. N. Khrustalev, B. Sandhu, S. Bentum, A. Fonari, et al., “Absolute Configuration and Polymorphism of 2-Phenylbutyramide and α-Methyl-α-phenylsuccinimide”, Cryst. Growth Des. (2014): 10.1021/cg500284q

  11. L. Zhang, A. Fonari, et al., “Bistetracene: An Air-Stable, High-Mobility Organic Semiconductor with Extended Conjugation”, Journal of the American Chemical Society (2014): 10.1021/ja503643s. Front cover

  12. L. Zhang, A. Fonari, et al., “Triisopropylsilylethynyl-Functionalized Graphene-Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations”, Chem. Eur. J. (2013): 10.1002/chem.201303308. Back cover

  13. A. R. Morales, A. Frazer, A. W. Woodward, H.-Y. Ahn-White, A. Fonari, et al., “Design, Synthesis, and Structural and Spectroscopic Studies of Push-Pull Two-Photon Absorbing Chromophores with Acceptor Groups of Varying Strength”, J. Org. Chem. (2013):10.1021/jo302423p

  14. 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

  15. A. O. El-Ballouli, R. S. Khnayzer, J. C. Khalife, A. Fonari, et al., “Diarylpyrenes vs. Diaryltetrahydropyrenes: Crystal Structures, Fluorescence, and Upconversion Photochemistry”, J. Photochem. Photobiol. A (2013): 10.1016/j.jphotochem.2013.07.018

  16. B. R. Kaafarani, A. O. El-Ballouli, R. Trattnig, A. Fonari, et al., “Bis(carbazolyl) Derivatives of Pyrene and Tetrahydropyrene: Synthesis, Structures, Optical Properties, Electrochemistry, and Electroluminescence”, J. Mater. Chem. C (2013): 10.1039/c2tc00474g.

  17. 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”, Chem. Commun. (2012): 10.1039/c2cc35044k

  18. 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”, J. Org. Chem. (2012): 10.1021/jo3006232

  19. 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-π-A Chromophores with Varying Alkoxy Substituents”, J. Mol. Struct. (2011): 10.1016/j.molstruc.2011.09.032

  20. 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

  21. 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

  22. 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

  23. 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

Oral Presentations

  1. A. Fonari et al., “Joint Mean-Field and Ab Initio Study of the Exciton Dynamics Due to Low-Energy Phonons in Rubrene Single Crystal”, Materials Research Society (MRS) Fall Meeting, Nov. 30 - Dec. 5, 2014, Boston, MA, USA

  2. A. Fonari et al., “The Impact of Exact Exchange Energy in Describing the Charge-Transport Properties in Organic Charge-Transfer Semiconductors”, International Conference on the Physics of Semiconductors (ICPS), Aug. 10-15, 2014, Austin, TX, USA

  3. A. Fonari et al., “The Influence of the Hartree-Fock Exchange on the Charge-Transport Characteristics in Organic Crystalline Semiconductors”, Southeast Theoretical Chemistry Association Meeting (SETCA), May 15-17, 2014, Atlanta, GA, USA


  1. Ph.D. Thesis: “Theoretical Description of Charge-Transport and Charge-Generation Parameters in Single-Component and Bimolecular Charge-Transfer Organic Semiconductors”, co-advisors: Veaceslav Coropceanu and Jean-Luc Bredas. Thesis PDF.

  2. M.Sc. Thesis: “X-Ray Diffraction and Computational Studies of Materials for Photonics and Electronic Applications”, co-advisors: Mikhail Yu. Antipin and Tatiana V. Timofeeva

  3. B.Sc. Thesis: “Theoretical Investigations of Crossover Effects in Fe(II) Ions”, advisor: Sophia I. Klokishner