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. Smith, A; Bhat, V; Ai, Q.; Risko, C., Challenges in Information-Mining the Materials Literature: A Case Study and Perspective. Chemistry of Materials 2022 34 (11), 4821-4827
  2. 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. .
  3. Mohan, A.; Sasikumar, D.; Bhat, V.; Hariharan, M. Metastable Chiral Azobenzenes Stabilized in a Double Racemate. Angew. Chemie Int. Ed. 2020, 59 (8), 3201–3208. .
  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. 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. Phys. Chem. Chem. Phys. 2018. .
  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. Chem. - A Eur. J. 2018, 24 (34), 8679–8685. .
  7. Mallia, A. R.; Philip, A. M.; Bhat, V.; Hariharan, M. Persistent Charge-Separated States in Self-Assembled Twisted Nonsymmetric Donor-Acceptor Triads. J. Phys. Chem. C 2017, 121 (9), 4765–4777. .
  8. Mallia, A. R.; Sethy, R.; Bhat, V.; Hariharan, M. Crystallization Induced Enhanced Emission in Conformational Polymorphs of a Rotationally Flexible Molecule. J. Mater. Chem. C 2016, 4 (14), 2931–2935. .

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