Prof (Dr) Renjith Thomas CChem, FRSC

R. Thomas, A.A. Khairbek, S.A. Sunny, A.Y.A. Alzahrani, Machine learning analysis of metalloid nanoclusters from the Quantum Cluster Database: Structural-phase transitions, electronic-geometric coupling, and exploratory binary nano-alloy predictions, Calphad 94 (2026) 102978. doi.org/10.1016/j.calphad.2026.102978

Modelling of polymer blends

R. Thomas, A.M. John, A.Y.A. Alzahrani, T. Pooventhiran, D.I. Saleh, S.F. Mahmoud, Dispersion-Dominated Noncovalent Stabilization with Weak Polarization-Assisted O···H Contacts in the PMMA-PS Polymer Framework, Macromol. Chem. Phys. 227 (2026). doi.org/10.1002/macp.70290

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.

Electron Upconversion Enables CP and CS 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.