Hi, I’m Dr. Gourhari Jana, a computational research scientist with over 10 years of experience in Computational and Theoretical Chemistry including Materials Science. Currently, I'm a 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), Washington State University (WSU), IACS Kolkata, S. N. Bose National Centre, UC Irvine and served as a Visiting Scientist at the Faculty of Physics, University of Warsaw. 

I work on understanding how molecules behave, react, and transform using theoretical and computational methods. My research spans electronic structure theory, catalysis, polymer design, quantum dynamics, hydrogen storage, CO₂ reduction, drug design, and machine-learning-based molecular modeling.
I use tools such as DFT, CDFT, BS-DFT, TDDFT, QTAIM, ab initio methods, and molecular dynamics to explore chemical bonding, reaction mechanisms, 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, The Journal of Machine Learning Research, Advanced Functional Materials, Chemistry–A European Journal, Macromolecules, Polymer Chemistry, Physical Chemistry 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 and The Journal of Physical Chemistry A, B, C, Chemical Physics Letters, Structural Chemistry, Theoretical Chemistry Accounts, Polycyclic Aromatic Compounds etc. My work has nearly 1,000 citations with an h-index of 18. 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. I am passionate about using computation to understand nature and drive scientific innovation.