Dr. Nikunj Kumar
Ph.D Research Scholar
Computational Catalysis Center
Department of Chemistry
Indian Institute of Technology Roorkee
Roorkee, Uttarakhand, India
Pin Code: 247667
Ph.D Research Scholar
Computational Catalysis Center
Department of Chemistry
Indian Institute of Technology Roorkee
Roorkee, Uttarakhand, India
Pin Code: 247667
I’ve recently defended my Ph.D. thesis in the field of computational catalysis. My research combines DFT and multireference methods to study reaction mechanisms, selectivity, and catalyst design across a variety of systems—including both transition metal and metal-free catalysis.
I’m particularly interested in using computational chemistry to uncover fundamental insights into catalytic processes and support the development of more efficient, selective, and sustainable transformations. With 14 research articles published, I bring strong experience in mechanistic modeling, reaction prediction, and applying theoretical tools to real-world chemical challenges, skills that I’m eager to apply in both academic and industrial R&D settings.
Discover More: Curriculum Vitae
Ph.D Supervisor: Prof. Puneet Gupta (Group Webpage)