Vinayak Bhat

PhD Chemistry

I obtained my PhD in Computational Chemistry under the guidance of Dr. Chad Risko from University of Kentucky, USA. My PhD research involved accelerating the development of organic electronic materials with the aid of computational chemistry methods. I am one of the lead developers of OCELOT.

Reseach projects

  Research


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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. 

Publications

  1. Bhat, V.; Sornberger, P.; Pokuri, B. S. S.; Duke, R.; Ganapathysubramanian, B.; Risko, C. Electronic, Redox, and Optical Property Prediction of Organic p-Conjugated Molecules through a Hierarchy of Machine Learning Approaches. Chemical Science 2022. https://doi.org/10.1039/d2sc04676h.
  2. Duke, R.; Bhat, V.; Risko, C. Data Storage Architectures to Accelerate Chemical Discovery: Data Accessibility for Individual Laboratories and the Community. Chemical Science 2022. https://doi.org/10.1039/d2sc05142g.
  3. 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 https://doi.org/10.1021/acs.chemmater.2c00445
  4. 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. https://doi.org/10.1063/5.0048714.
  5. 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. .
  6. 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
  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. Phys. Chem. Chem. Phys. 2018. https://doi.org/10.1039/c8cp01023d.
  8. 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. .
  9. 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. https://doi.org/10.1021/acs.jpcc.6b11153.
  10. 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. https://doi.org/10.1039/C5TC03188E

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