Publications

See our Google Scholar page for a full list of publications

At NTU Singapore

*:Corresponding Author | #:Equal Contribution

4. Understanding cation and surface charging effects at electrified interfaces using neural network interatomic potentials 

Jiawei Guo, Marcos Calegari Andrade*, Christopher Hahn, Ambarish Kulkarni*, Nitish Govindarajan*, ChemRxiv (2025)

3. The overlooked role of adsorption isotherms in surface electrocatalysis

Nitish Govindarajan*, An T. Chu, Christopher Hahn, Yogesh Surendranath*, Under Review

2. Why computational electrochemistry is hard

Nitish Govindarajan, Georg Kastlunger, Joseph A. Gauthier, Katharina Doblhoff-Dier* et al., Under Review

1. Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models

Daniel Schwalbe-Koda*, Nitish Govindarajan*, Joel B. Varley, Digital Discovery, 4, 234-251 (2025)

Prior to NTU Singapore (Selected Publications)

7. Importance of Site Diversity and Connectivity in Electrochemical CO Reduction on Cu

Chansol Kim#, Nitish Govindarajan#, Sydney Hemenway, Junho Park, Anya Zoraster, Calton J Kong, Rajiv Ramanujam Prabhakar, Joel B Varley, Hee-Tae Jung*, Christopher Hahn*, Joel W Ager*, ACS Catalysis, 14, 3128-3138 (2024)

Highlighted in Nature Energy

6. Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions

Sihang Liu, Sudarshan Vijay, Mianle Xu, Ang Cao, Hector Prats, Georg Kastlunger, Hendrik H Heenen, Nitish Govindarajan*, The Journal of Chemical Physics, 159, 084702 (2023)

Emerging Investigators Collection, Front Cover

5. Coupling Microkinetics with Continuum Transport Models to Understand Electrochemical CO2 Reduction in Flow Reactors

Nitish Govindarajan, Tiras Y. Lin, Thomas Roy, Christopher Hahn, Joel B. Varley*, PRX Energy, 2, 033010 (2023)

4. How pH affects electrochemical processes

Nitish Govindarajan, Aoni Xu, Karen Chan*, Science, 375, 379-380 (2022)

3. Understanding the reaction mechanism of Kolbe electrolysis on Pt anodes

Sihang Liu#, Nitish Govindarajan#, Karen Chan*, Chem Catalysis, 2, 1100-1113 (2022)

2. Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go?

Nitish Govindarajan, Georg Kastlunger, Hendrik H. Heenen, Karen Chan*, Chemical Science, 13, 14-26 (2022)

Editors’ Choice, HOT Article

1. Outlining the scaling-based and scaling-free optimization of electrocatalysts

Nitish Govindarajan, Marc T. M. Koper, E. J. Meijer, Federico Calle-Vallejo*, ACS Catalysis, 9, 4218-4225 (2019)