Bio

Hi, I’m Dr. Gourhari Jana, a computational research scientist with over 11 years of experience in Computational and Theoretical Chemistry including Materials Science. Currently, I'm a Principal Investigator (PI) ANRF Fellow at the Bose Institute. I earned my Ph.D. from IIT Kharagpur in theoretical and computational chemistry. I have held research positions at IIT Bombay, Michigan State University (MSU, USA), Washington State University (WSU, USA), IACS Kolkata (Jadavpur), S. N. Bose National Centre (SNBNCBS, Salt Lake), University of California Irvine (UCI, USA) and served as a Visiting Scientist at the Faculty of Physics, University of Warsaw (Poland). 

I work on understanding how molecules behave, react, and transform using theoretical and computational methods. My research spans electronic structure theory and its applications in catalysis, polymer design, quantum molecular dynamics, reactive scattering using BBO theory, drug design using AI/ML, flue gas storage, and machine-learning-based molecular modeling. I use tools such as DFT, CDFT, BS-DFT, TDDFT, QTAIM, ab initio methods, and DFT-MD/AIMD to explore chemical bonding, reaction mechanisms, molecular behavior, and material properties. My goal is to use computational insight to design better materials and enable cleaner, more efficient chemical processes.

I have collaborated widely across chemistry, materials science, physics, computer science and rubber technology.
I have authored 46 peer-reviewed publications in journals such as ACS Applied Materials & Interfaces, ACS Energy Letters, Journal of Machine Learning Research, Advanced Functional Materials, Chemistry–A European Journal, Macromolecules, Polymer Chemistry, Physical Chemistry Chemical Physics, Chemical Physics, Chemical Biology & Drug Design, Photochemical & Photobiological Sciences, International Journal of Quantum Chemistry, International Journal of Chemoinformatics and Chemical Engineering, Frontiers in Chemistry, Journal of Computational Chemistry, Journal of Physical Chemistry A, B, C, Chemical Physics Letters, Structural Chemistry, Theoretical Chemistry Accounts, Polycyclic Aromatic Compounds etc. My work has nearly 1,070 citations with an h-index of 19. I also serve as a Review Editor for Frontiers in Chemistry and an Editorial Board Member for the International Journal of Computational and Theoretical Chemistry and Wiley. I am passionate about using computation to understand nature and drive scientific innovation.