About

Prof. Renjith Thomas

Renjith Thomas is a theoretical and computational chemist at St Berchmans College (Autonomous), Mahatma Gandhi University, where he is Professor at the Department of Chemistry and founder Director of the Centre for Theoretical and Computational Chemistry. He is a Fellow of the Royal Society of Chemistry and a Chartered Chemist, and has taught and conducted research continuously for twenty-two years.

His research asks how the weak and transient interactions that govern real chemistry can be made quantitatively predictable rather than only descriptively understood. The programme covers non-covalent interactions, including hydrogen bonds, sulphur-centred hydrogen bonds and halogen bonds; theoretical solvation science and solvation dynamics; ground- and excited-state aromaticity; and computational catalysis and reaction-mechanism analysis, pursued increasingly through the combination of high-level electronic-structure theory with machine learning. From this work came the Berchmans Protocol for Modelling Non-Covalent Interactions (BerchNCI 1.0), a documented and reusable scheme for the systematic deconstruction of weak interactions. His current interests include machine-learned interatomic potentials and solvation free energies, interpretable models for molecular energetics and thermochemical prediction, data-driven approaches to transition-state search and mechanism discovery, and excited-state aromaticity as a design principle for photofunctional organic materials such as OLED emitters and organic semiconductors An Indian utility patent covering a machine-learning system for the prediction of gas-phase proton affinity was published in 2026, and the same methods are applied throughout to problems in medicinal and materials chemistry.

He is the author of 215 peer-reviewed publications indexed in Scopus and of an edited volume on photosensitizers, with an h-index of 48 and more than 5,750 citations recorded in Google Scholar, and has completed 546 verified reviews for 96 international journals. He serves as Associate Editor of the Journal of Computational Biophysics and Chemistry and of Frontiers in Chemistry (Theoretical and Computational Chemistry section), as Editor of BMC Chemistry and Section Editor of Discover Chemistry, and on the editorial board of Results in Chemistry. He has been named in the annual single-year list of the world's top 2% of scientists compiled by Stanford University and Elsevier in five consecutive editions, from 2021 to 2025, and holds Springer Nature's Editor of Distinction awards for 2026.

Teaching remains central to his work. He has taught organic chemistry, reaction mechanism, supramolecular chemistry and computational chemistry at undergraduate and postgraduate level throughout his career, and now leads a group of doctoral and postdoctoral researchers at the Centre for Theoretical and Computational Chemistry. His teaching has been recognised by the Prof. Sivaprasad Award for the best college teacher in Kerala (2023), the Fr Dr Jose Thekkan All-India Award for the Best Teacher (2024), and the Sr Dr Annie Kuriakose Endowment National-Level Best Teacher Award (2025).

He serves as Dean of Research and Development and Dean of International Relations, and as a recognised research supervisor of Mahatma Gandhi University. He is founding Director of the Berchmans Centre for Global Academic Excellence and of the Dr George Padanilam Centre for Disability Studies, headed the Department of Chemistry from 2022 to 2024, and directed the Berchmans Centre for Innovation and Entrepreneurship from 2024 to 2026. He has held principal-investigator awards from the Royal Society of Chemistry, the University Grants Commission and the Government of Kerala, was an RSC Visiting Researcher at the University of Novi Sad in 2024, and works with collaborators in Germany, Serbia, the United States, Saudi Arabia and South Africa. In 2026 he convened an international webinar series marking the centenary of the Schrödinger equation.