A.M. John, S.A. Sunny, A.Y.A. Alzahrani, S.F. Mahmoud, D.I. Saleh, R. Thomas, Molecular-Level Insights Into Solvent-Dependent Interactions Governing the Solubility of Polyhydroxyalkanoates, Macromol. Theory Simul. 35 (2026) e70054. 

S.A. Sunny, T. Mathew, J.M. Thomas, A.Y.A. Alzahrani, R. Thomas, Dominant non-covalent forces in diphenhydramine-8-chlorotheophylline supramolecular assembly, Mod. Phys. Lett. B 40 (2026) 2550285. 

A.A. Khairbek, M.A.A.-H. Badawi, R. Puchta, D.I. Saleh, S.F. Mahmoud, R. Thomas, Electron Affinity of Actinide (IV) Carboxylate Complexes From MN12-L Density-Functional Calculations and Explainable Machine Learning, J. Comput. Chem. 47 (2026) e70469.

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. 

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) e70290.

F. Thomas, R. Thomas, Detailed analysis of microlevel recognition via non-covalent interactions between the amino acids (glycine, histidine, isoleucine, and leucine) and some protic solvents, Comput. Theor. Chem. 1263 (2026).

A.A. Khairbek, M.I. Al-Zaben, A.Y.A. Alzahrani, R. Thomas, Interpretable machine-learning prediction of DFT energies per atom and identification of magic numbers in coinage-metal nanoclusters (N ≤ 55) from the open quantum cluster database, Phys. Chem. Chem. Phys. (2026). 

G. Guo, J. Han, M. Tang, Z. Wang, D. Liu, R. Thomas, A DFT Study on the Interaction Mechanisms and Adsorption-Induced Raman Spectral Changes of Tire-Derived Contaminants 6PPD/6PPD-Q with Au16 Nanoclusters, ACS Omega. 11 (2026) 26655–26669. 

M.A.A.-H. Badawi, R. Rifai, A.A. Khairbek, A.Y.A. Alzahrani, R. Thomas, Computational studies of the silver-catalyzed olefination of aldehydes using siloxyalkenes, React. Kinet. Mech. Catal. (2026).

K.J. Rajimon, R. Thomas, Investigating the Photovoltaic Potential of 2,6-Bis [4-(N,N-Diphenylamino) Phenyl]-N-(4-Hexylphenyl) Dithieno[3,2-b;2′,3′-d] Pyrrole Through Structural and Morphological Analysis, Vietnam J. Chem. (2026).

P. Thangaiyan, J.S. Kasparraj, A.A. Khairbek, K.R.S. Murthy, R. Thomas, Glycolytic Inhibition may not be a Pathway for Covid-19 Inhibition of 2-Deoxyglucose: Evidence from Computational Studies, Lett. Appl. NanoBioScience. 15 (2026).

A.A. Khairbek, M.I. Al-Zaben, A.Y.A. Alzahrani, R. Puchta, R. Thomas, Mechanistic and electronic structure insights into formate formation in uranium and related actinide complexes, Dalt. Trans. (2026). https://doi.org/10.1039/D6DT00462H

S.C. Sasi, S.A. Sunny, R. Sulay, R. Thomas, R. Krishnan, Exploring the Role of Hydrogen Bonding in Cyclodextrin─Naphthalenediimide Binding Orientation, J. Phys. Chem. B 130 (2026) 4234–4246. https://doi.org/10.1021/acs.jpcb.6c00517

R. Thomas, M.I. Al-Zaben, A.Y.A. Alzahrani, R. Puchta, A.A. Khairbek, A Comparative DFT Study of Pd- and Ni-Based Catalysts in the Narasaka–Heck/C(sp³)–H Activation Reaction, J. Comput. Chem. 47 (2026) e70361. https://doi.org/10.1002/jcc.70361

This work is dedicated to Prof. Dr. Peter R. Schreiner, who is celebrating his 60th birthday, in recognition of his remarkable scientific contributions and distinguished career.

M. Kattoor, I.V. Alabugin, R. Thomas, Electron Upconversion Enables C–P and C–S Bond Formation Under Mild Oxidative Conditions: A Theoretical Study, J. Comput. Chem. 47 (2026) e70319. https://doi.org/10.1002/jcc.70319

S.A. Sunny, R.F. Rajan, S. Thilakan, F. Thomas, T. Pooventhiran, A.Y.A. Alzahrani, R. Thomas, Investigating the Role of Noncovalent Interactions in Vadadustat’s Solubility and Stability With Selected Solvents, ChemistrySelect 11 (2026) e05824.  https://doi.org/10.1002/slct.202505824

R. Sulay, S.A. Sunny, S. Bushramol, A.N. Arshana, A.Y.A. Alzahrani, R. Thomas, The Hydration Blueprint of Polylactic Acid: Computational Decoding of Noncovalent Interactions for Predictive Biodegradation, J. Comput. Chem. 47 (2026) e70322. https://doi.org/10.1002/jcc.70322

M. Mathew, R. Puchta, R. Thomas, Protonation-Induced Planarization and Aromaticity Enhancement in Diazahelicenes: A Route to Stronger Bases, J. Phys. Chem. A. (2026). https://doi.org/10.1021/ACS.JPCA.5C06393.

R. Thomas, A Systematic Computational Protocol for Deconstructing Non-Covalent Interactions: BerchNCI 1.0, AIDASCO Rev. 3 (2025) 28–40. https://doi.org/10.59783/AIRE.2025.84.

S.A. Sunny, T. Mathew, J.M. Thomas, A.Y.A. Alzahrani, R. Thomas, Dominant non-covalent forces in diphenhydramine-8-chlorotheophylline supramolecular assembly, Mod. Phys. Lett. B. 40 (2026). https://doi.org/10.1142/S0217984925502859.