DELI Lab Presentations

2026

October

  • Insights into CO dimerization at electrified Cu interfaces from large-scale machine learning simulations, Nitish Govindarajan, ICMS 2026, IISc Bangalore, India (Invited)

August

  • Atomistic simulations of electrocatalytic interfaces using machine learning interatomic potentials, Nitish Govindarajan, ACS Fall 2026, Chicago, IL, USA (Invited)

July

  • A mechanistic framework to interpret proton-coupled electron transfer kinetics in heterogeneous electrocatalysis, Nitish Govindarajan, Singapore Catalysis Forum 2026, NTU Singapore, Singapore (Invited)

  • Beyond legacy paradigms and systems in electrocatalysis, Nitish Govindarajan, ANSCSE29, Nakhon Ratchasima, Thailand (Keynote)

  • Beyond legacy paradigms and systems in electrocatalysis, Nitish Govindarajan, CBE Department Seminar, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, South Korea (Invited)

  • Towards realistic simulations of electrocatalytic interfaces using neural network models, Nitish Govindarajan,Nanokorea 2026, Seoul, South Korea (Invited)

June

  • A mechanistic framework to interpret proton-coupled electron transfer kinetics in heterogeneous electrocatalysis, Nitish Govindarajan, GRC Catalysis 2026, New London, NH, USA [Poster]

  • The Open Catalyst 2025 (OC25) dataset and models for solid/liquid interfaces, Nitish Govindarajan,AI4X-Accelerate conference 2026, Singapore

April

  • Towards realistic simulations of electrocatalytic interfaces using neural network models, Nitish Govindarajan,Max Plank Singapore Center for Digital Chemistry - Opening Symposium, NTU Singapore, Singapore (Invited)

January

  • The overlooked role of adsorption isotherms in electrocatalysis, Nitish Govindarajan,‍ Late Breaking Topics - GRC Electrochemistry 2026, Ventura, CA, USA (Invited)

  • Using atomistic simulations to estimate water activity in blended organic solvent/water electrolytes, Manya Aggarwal,‍ ‍MOLSIM 2026, Amsterdam, The Netherlands [Poster]

  • Multiscale modeling of dissolution and restructuring of electrocatalysts under operando conditions, Wayu Takemura, MOLSIM 2026, Amsterdam, The Netherlands [Poster]

2025

September

  • Insights into multiscale modeling of electrochemical CO2 conversion, Nitish Govindarajan, Lennard-Jones Centre-CECAM Meeting 2025, Cambridge, UK

July

  • Multiscale modeling of electrochemical CO2 conversion, Nitish Govindarajan, ANSCSE28, Thammasat University, Thailand (Invited)

  • Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models, Nitish Govindarajan,AI4X 2025, Singapore

June

  • Atomistic simulation of electrified interfaces for biomass conversion, Nitish Govindarajan,Telluride Science Workshop on biomass valorization through electro-conversion reactions, Telluride, CO, USA (Invited)

  • Challenges in modeling adsorption processes in (electro)catalysis, Nitish Govindarajan, NAM29, Atlanta, GA, USA