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Journal of Chemical Theory and Computation|July 7, 2026
<i>opt</i>-DDAP: Optimizable Density-Derived Atomic Point Charges via Automatic DifferentiationMohith H, Sudarshan VijayChemical Science|February 16, 2023
Free-atom-like d states beyond the dilute limit of single-atom alloysAndrew S Rosen, Sudarshan Vijay, Kristin A PerssonACS Catalysis|April 3, 2023
Computational Screening of Single and Di-Atom Catalysts for Electrochemical CO<sub>2</sub> ReductionNaiwrit Karmodak, Sudarshan Vijay, Georg Kastlunger, et al.The Journal of Chemical Physics|June 22, 2022
Limits to scaling relations between adsorption energies?Sudarshan Vijay, Georg Kastlunger, Karen Chan, et al.Accounts of Chemical Research|February 2, 2022
Theories for Electrolyte Effects in CO<sub>2</sub> ElectroreductionAoni Xu, Nitish Govindarajan, Georg Kastlunger, et al.The Journal of Chemical Physics|June 26, 2024
Benchmarking water adsorption on metal surfaces with ab initio molecular dynamicsMianle Xu, Sihang Liu, Sudarshan Vijay, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 21, 2024
On the Thermodynamic Equivalence of Grand Canonical, Infinite-Size, and Capacitor-Based Models in First-Principle ElectrochemistryGeorg Kastlunger, Sudarshan Vijay, Xi Chen, et al.The Journal of Physical Chemistry Letters|June 17, 2022
Force-Based Method to Determine the Potential Dependence in Electrochemical BarriersSudarshan Vijay, Georg Kastlunger, Joseph A Gauthier, et al.The Journal of Physical Chemistry Letters|May 26, 2021
Generalizable Trends in Electrochemical Protonation BarriersAnjli M Patel, Sudarshan Vijay, Georg Kastlunger, et al.Journal of Computational Chemistry|November 27, 2023
Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic modelsSudarshan Vijay, Hendrik H Heenen, Aayush R Singh, et al.Pageof 2