(4ff) Materials for a Sustainable Future: From Physical Understanding of Fundamental Processes to Data-Driven Discovery of Materials

Topics

Density functional theory, Electronic structure, Multiscale materials modeling, Data-driven discovery, Graph algorithms, Sustainable separation, Solar energy conversion and storage, Electrochemistry, Catalysis

Research Interests

Our increasing ability to control and engineer materials holds the promise of boundless opportunities and applications; and fulfilling this promise requires a comprehensive understanding of the complex chemistry and physics found at various length and timescales. I develop methods and phenomenological models to understand the physics behind fundamental processes like charge, spin, and energy transfer - which govern electronic properties crucial for applications like catalysis, and solar energy conversion & storage. By coupling state-of-the-art quantum chemical simulations, graph algorithms, and machine learning methods, I perform multi-scale modeling of processes and in-silico design of functional materials for a sustainable future.

Selected Awards

IIN Future Faculty, 2024 | International Institute for Nanotechnology

IIN Nanocombinatorics Postdoctoral Fellow, 2024 | International Institute for Nanotechnology

Anders Gustaf Ekeberg Tantalum Prize, 2022 | Ta-Nb International Study Center

CSSM Mentorship Award, 2022 | NSF Center for Sustainable Separation of Metals

Lindau Nobel Laureate Meeting (Physics)- Young Scientist, 2019 | Council for Lindau Nobel Laureate Meetings

Selected Publications

For full list of publications, check Google Scholar

Towards Redox- and Photoredox-Based Niobium/Tantalum Separations, ACS Sustain. Chem. Eng., 2024, 12, 22, 8503–8511

Evaluation of interface recombination in 24% efficient perovskite solar cells by transient spectroscopy, Matter, 2024

Probing time-resolved plasma-driven solution electrochemistry in a falling liquid film plasma reactor: Identification of HO⁻² as a plasma-derived reducing agent, J. Chem. Phys., 2024, 160, 094201

Silver Nanoparticle Synthesis in Glycerol by Low-pressure Plasma Driven Electrolysis: The Roles of Free Electrons and Photons, J. Phys. Chem. Lett., 2023, 14, 44, 9960–9968

Tantalum, Easy as Pi: Understanding Differences in Metal-Imido Bonding Towards Improving Ta/Nb Separations, Chem. Sci., 2022, 13, pp 6796-6805

300-fold conductivity increase in microbial cytochrome nanowires due to 5 temperature-induced restructuring of hydrogen bonding networks, Sci. Adv., 2022, 8, eabm7193

Electric Field Stimulates Production of Highly Conductive Microbial OmcZ Nanowires, Nat. Chem. Biol., 2020, 16, pp 1136–1142

Regioselective Ultrafast Photoinduced Electron Transfer from Naphthols to Halocarbon Solvents, J. Phys. Chem. Lett., 2019, 10 (11), pp 2657-2662

Phenothiazine Radical Cation Excited States as Super-oxidants for Energy Demanding Reactions, J. Am. Chem. Soc., 2018, 140 (15), pp 5290–5299

Electron Transfer Assisted by Vibronic Coupling from Multiple Modes, J. Chem. Theory Comput., 2017, 13 (12), pp 6000–6009

Teaching Interests