
Selected Publications
See our Google Scholar page for a full list of publications
*:Corresponding Author | #:Equal Contribution
2025
3. The Open Catalyst 2025 (OC25) Dataset and Models for Solid-Liquid Interfaces
Sushree Jagriti Sahoo, Mikael Maraschin, Daniel S. Levine, Zachary Ulissi, C. Lawrence Zitnick, Joel B. Varley, Joseph A. Gauthier*, Nitish Govindarajan*, Muhammed Shuaibi*, [Preprint]
2. The overlooked role of adsorption isotherms in electrocatalysis
Nitish Govindarajan*, An T. Chu, Christopher Hahn, Yogesh Surendranath*, In Revision
1. The intricacies of computational electrochemistry
Nitish Govindarajan#, Georg Kastlunger#, Joseph A. Gauthier#, Katharina Doblhoff-Dier* et al., ACS Energy Letters, 10, 4277–4288 (2025) [Perspective]
Most Read Articles, Front Cover
2019-2024
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) [Perspective]
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) [Perspective]
Editors’ Choice, HOT Article
1. Outlining the scaling-based and scaling-free optimization of electrocatalysts
Nitish Govindarajan, Marc T. M. Koper, Evert Jan Meijer, Federico Calle-Vallejo*, ACS Catalysis, 9, 4218-4225 (2019)