Computational chemists employ mathematical algorithms to effectively integrate chemical theory and modelling with empirical facts. Chemical theories pertaining to bonding, structure, reactivity, and mechanism are employed in our research, utilising methodologies grounded in quantum, molecular, and statistical mechanics.

Siamkhanthang Neihsial earned a Ph. D. in Computational and Applied Quantum Chemistry from North Eastern Hill University, Shillong (2010) and completed postdoctoral studies at the Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore (2011–2017).

Dr. Neihsial’s research centres on utilising theoretical and computational techniques in the domains of nanomaterials chemistry and physics. His areas of focus encompass synthetic DNA analogues, fuel cells, lithium-ion battery materials, and hydrogen storage nanomaterials.

His subsequent funding includes (a) the I2CAM International Junior Scientist Travel Award (National Science Foundation, DMR-0844115, 2500 USD, 2012). (b) DST-SERB FAST Track Young Scientists Fellow (SERB, Delhi, 2014–2017). (c) Empowerment and Equity Opportunities for Excellence in Science (SERB, Delhi, 2023-2027) and (d) INSA Visiting Scientist Fellowship to IIT Delhi (INSA, Delhi, 2023-2024).

He is the director of the Computational Nanoscience Laboratory, Chemistry Department, Rayburn College Autonomous.