Mohith H., Sudarshan Vijay. opt-DDAP: Optimisable density-derived atomic point charges via automatic differentiation. Journal of Chemical Theory and Computation (2026)

Sudarshan Vijay, Martin Schlipf, Henrique Miranda, Ferenc Karsai, Merzuk Kaltak, Martijn Marsman, and Georg Kresse. "Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation." Physical Review B (2025).

Sudarshan Vijay, Maxwell C. Venetos, Evan Walter Clark Spotte-Smith, Aaron D. Kaplan, Mingjian Wen, and Kristin A. Persson. "CoeffNet: predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network." Chemical Science (2024)

Sudarshan Vijay, Georg Kastlunger, Karen Chan, and Jens K. Nørskov. "Limits to scaling relations between adsorption energies?." The Journal of Chemical Physics (2022)

Sudarshan Vijay, Wen Ju, Sven Brückner, Sze-Chun Tsang, Peter Strasser, and Karen Chan. "Unified mechanistic understanding of CO2 reduction to CO on transition metal and single atom catalysts." Nature Catalysis (2021)

Sudarshan Vijay, Georg Kastlunger, Joseph A. Gauthier, Anjli Patel, and Karen Chan. "Force-based method to determine the potential dependence in electrochemical barriers." The Journal of Physical Chemistry Letters (2022)