Sudarshan Vijay

13PUBLICATIONS
28CO-AUTHORS
Theoretical quantum chemistryElectrical energy generation (incl. renewables, excl. photovoltaics)Chemical thermodynamics and energeticsMetal organic frameworksMain group metal chemistry
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Publications (13)

|Jul 07, 2026
opt-DDAP: Optimizable Density-Derived Atomic Point Charges via Automatic Differentiation.

|Jun 26, 2024
Benchmarking water adsorption on metal surfaces with ab initio molecular dynamics.

Mianle Xu, Sihang Liu, Sudarshan Vijay

|Mar 21, 2024
On the Thermodynamic Equivalence of Grand Canonical, Infinite-Size, and Capacitor-Based Models in First-Principle Electrochemistry.

Georg Kastlunger, Sudarshan Vijay, Xi Chen

|Feb 26, 2024
CoeffNet: predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network.

Sudarshan Vijay, Maxwell C Venetos, Evan Walter Clark Spotte-Smith

|Aug 22, 2023
Solvation of furfural at metal-water interfaces: Implications for aqueous phase hydrogenation reactions.

Sihang Liu, Sudarshan Vijay, Mianle Xu

|Apr 03, 2023
Computational Screening of Single and Di-Atom Catalysts for Electrochemical CO2 Reduction.

Naiwrit Karmodak, Sudarshan Vijay, Georg Kastlunger

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Frequent Collaborators

7 joint publications

Karen Chan

7 joint publications

Georg Kastlunger

2 joint publications

Anjli Patel

2 joint publications

Mianle Xu