Professor and Dean, Principal Investigator, Centre for Theoretical & Computational Chemistry (CTCC), St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India.
A Systematic Computational Protocol for Deconstructing Non-Covalent Interactions: BerchNCI 1.0
Non-covalent interactions constitute the fundamental organizing principles of supramolecular assemblies; however, the accurate modeling of these subtle, dispersion-driven forces remains a formidable challenge in theoretical chemistry. In this work, we formally propose the Berchmans Protocol for Modelling Non-Covalent Interactions 1.0 (BerchNCI 1.0), a comprehensive, hierarchical computational workflow designed to decipher the electronic anatomy of NCIs with benchmark precision.
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Electron Upconversion Enables CP and CS Bond Formation Under Mild Oxidative Conditions: A Theoretical Study
Meera's first paper as the part of her PhD thesis published in Journal of Computational Chemistry. The work has been based on some of the finidngs of Prog Igor Alabugin of Florida State University, USA. Traditional methods for forming carbon–phosphorus (C–P) and carbon–sulfur (C–S) bonds often rely on strong oxidants that generate high-energy carbocation intermediates, frequently leading to unwanted side reactions. In this work, we employ DFT to investigate an alternative mechanism operating under basic conditions that utilizes three-electron bond formation and concomitant electron upconversion. Our computational results reveal a radical-anionic pathway initiated by a cyclization to form a 2-center-3-electron (2c-3e) bond, followed by the oxidation of the resulting upconverted radical-anion by mild oxidants such as molecular oxygen . This pathway is shown to be both thermodynamically and kinetically favored over conventional two-electron routes, providing a more controlled and selective strategy for C–P and C–S bond construction. These findings suggest that electron-upconversion mechanisms can significantly advance green chemistry by reducing dependence on harsh reagents and minimizing synthetic side reactions.
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Sneha & Ananya’s paper in Journal of Physical Chemistry B
PhD student Sneha Anna Sunny's paper on the Mapping the Interaction Landscape of Adenosine and Minoxidil Sulfate Using an Independent Gradient Model Based on Hirshfeld Partition and Interaction Region Indicator. Ananya Prakash is a final year MSc Physics student of our college who worked in our lab as part of the Kerala Theoretical Physics Initiative (KTPI) student project initiative,
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Manjesh Mathew: Benchmarking Computational Approaches for Proton Affinity
In this collaborative study with Dr Ralph Puchta, Manjesh Mathew, PhD student assessed the proton affinities and gas phase basicities of molecules ranging from ammonia to proton sponges like PMG using computational methods including B3LYP, BP86, PBEPBE, APFD, wB97XD, and M062X with the def2tzvp basis set. The M062X method showed the highest accuracy, closely matching experimental results for all examples, especially those containing heteroatoms, while APFD and wB97XD tended to overestimate values. Dispersion corrections were evaluated but found not to significantly affect basicity predictions. Computational and Theoretical Chemistry
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Mission Statement
Fundamental Chemical Bonding & Interactions
Theoretical Solvation Science
Advanced Materials & Catalysis
Computational Drug Design & Medicinal Chemistry
Shaping the Future of Chemistry
Lecture at University of Nis, Serbia
Plasma Physics Lab, Novi Sad
Me and Anila with Stevan and Sanja Armakovic at Novi Sad, Serbia
Sreelakshmi, MSc student receives the KA Antony Kandathil Award for the Research Excellence in college- 2024
Sreelakshmi N, our MSc student, is selected for the KA Antony Kandathil Award for Research Excellence in college for his paper published in Chemical Physics Impact.