Vinayak Bhat

MS Chemistry

I am a graduate student in Dr. Chad Risko's laboratory at University of Kentucky, USA. My research involves accelerating the development of organic electronic materials with the aid of computational chemistry methods. I am one of the lead developers of OCELOT.


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Data-driven design of organic electronics materials

Designing of organic materials for electronic applications has followed the Edisonian techniques of trial and error. Such a approach is both time-consuming and expensive. My research involves investigating the correlations in already synthesized materials and proposing new materials with the aid of quantum chemical calculations and machine learning models. 


  1. Ai, Q.; Bhat, V.; Ryno, S. M.; Jarolimek, K.; Sornberger, P.; Smith, A.; Haley, M. M.; Anthony, J. E.; Risko, C., OCELOT: An infrastructure for data-driven research to discover and design crystalline organic semiconductors. The Journal of Chemical Physics 2021, 154 (17), 174705
  2. Mohan, A.; Sasikumar, D.; Bhat, V.; Hariharan, M., Metastable Chiral Azobenzenes Stabilized in a Double Racemate. Angewandte Chemie International Edition 2020, 59 (8), 3201-3208
  3. Philip, A. M.; Bhat, V.; Hariharan, M., Excited-State Dynamics in Chromophore-Appended Nucleic Acids. Templated DNA Nanotechnology: Functional DNA Nanoarchitectonics 2019, 177
  4. Putta, S.; Prabha, S.; Bhat, V.; Fox, G. C.; Walsh, M. A.; Rao, D. N.; Nagaraja, V.; Natesh, R., Structural insights into the molecular mechanisms of the Mycobacterium evolvability factor Mfd. bioRxiv 2019, 728246
  5. Bhat, V.; Cogdell, R.; Crespo-Hernández, C. E.; Datta, A.; De, A.; Haacke, S.; Helliwell, J.; Improta, R.; Joseph, J.; Karsili, T., Photocrosslinking between nucleic acids and proteins: general discussion. Faraday discussions 2018, 207, 283-306
  6. Bhat, V.; Gopan, G.; Nair, N. G.; Hariharan, M., γ‐Herringbone Polymorph of 6, 13‐Bis (trimethylsilylethynyl) pentacene: A Potential Material for Enhanced Hole Mobility. Chemistry–A European Journal 2018, 24 (34), 8679-8685
  7. Rajagopal, S. K.; Nagaraj, K.; Deb, S.; Bhat, V.; Sasikumar, D.; Sebastian, E.; Hariharan, M., Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation. Physical Chemistry Chemical Physics 2018, 20 (28), 19120-19128
  8. Mallia, A. R.; Philip, A. M.; Bhat, V.; Hariharan, M., Persistent Charge-Separated States in Self-Assembled Twisted Nonsymmetric Donor–Acceptor Triads. The Journal of Physical Chemistry C 2017, 121 (9), 4765-4777
  9. Mallia, A. R.; Sethy, R.; Bhat, V.; Hariharan, M., Crystallization induced enhanced emission in conformational polymorphs of a rotationally flexible molecule. Journal of Materials Chemistry C 2016, 4 (14), 2931-2935

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