Saswata Dasgupta

Saswata Dasgupta studies the molecular-level behavior of water and related materials using computational chemistry and physics methods, such as density functional theory (a way to simulate how electrons and atoms behave) and machine-learned interatomic potentials. Recent work focuses on how water behaves when confined in tiny spaces, how quantum effects influence water's acidity, and how well common computational chemistry methods perform for water and aqueous systems. This research is relevant to understanding chemical reactivity at interfaces, nanomaterials, and the accuracy of computational tools used across chemistry and materials science.

Publication output rose sharply around 2021 and has remained fairly active since, averaging about 5 papers per year over the last five years with a recent uptick in 2025.

Generated by claude-sonnet-5 from public bibliographic data · Jul 20, 2026