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]

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OC25 dataset and models

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

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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

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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

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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)

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4. How pH affects electrochemical processes

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

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

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

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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

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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)

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