Research interests 

Computational materials discovery and process

optimization, leveraging molecular modeling (atomistic, dynamics, and mesoscale), statistics, and data science.

Current position(s) 

Postdoctoral Researcher, Quantum Simulations Group 

Past position(s) 

Postdoctoral Researcher, SUNCAT, Stanford University

Subject Matter Expertise   

Computational catalysis, molecular dynamics, microkinetic simulations, kinetics and transport phenomena, Machine learning

Ph. D. in Chemical Engineering, Pennsylvania State University, 2021

B. Tech in Chemical Engineering, Indian Institute of Technology, BHU, India, 2013

• S. Deo, K. Eudy, Z. M. Weber, M. J. Janik, R. Rioux, Dynamic Variation of Ni and Pt Single Atom Oxidation States on CeO2 Nanocubes during CO Oxidation, ACS Catal. 2025, 15, 19, 16674–16689.
• S. Deo, W. Sun, T. Chatterjee, T. Moore, M. Yuan, S. A. Akhade, M. J. Mcnenly, G. Bucci, Crossscale catalyst modeling applied to H2 storage and release via formic acid, Industrial & Engineering Chemistry Research 2025, 64, 3, 1439–1448
• S. Deo, T. Ludwig, M. Jue, N. Ellebracht, M. Rasmussen, M. M. Yung, S. Akhade, S. Pang, Theoretical and Experimental Insights into CO2 Capture and Methanation over Amine-Grafted Ru-Based Catalysts J. Phys. Chem C 2025, 129, 17, 8061–8074
• S. Deo, M. Kreider, M. Stevens, K. Winther, J. Voss, F. Pedersen, T. Jaramillo, Integrating experimental and theoretical data for high-quality predictions of electrocatalytic performance, ChemPhysChem, 2024, e202400010

For a full list, see: Google Scholar

• Honorable Mention for Best Poster Presentations, SUNCAT Summer Institute 2021
• Best Oral Presentation Award, South East Catalysis Society Annual Symposium 2020 2020
• Travel grant for attending ACS Spring National Meeting 2020, Philadelphia 2020
• Recognition of achievement in Graduate Student Online Teaching 2019, PSU
• Best Teaching Assistant Award, Chemical Engineering, session 2018-19
• IIT-(BHU) Varanasi Gold Medal, 2013
• Manishi Sharma Memorial Gold Medal, 2013

Memberships  

AIChE, ACS

 Professional services  

Reviewer – ACS Catalysis, Catalysis Science & Technology, Nature communications, Molecular catalysis