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The Journal of Physical Chemistry. B|January 28, 2020
Using Atomic Confining Potentials for Geometry Optimization and Vibrational Frequency Calculations in Quantum-Chemical Models of Enzyme Active SitesSaswata Dasgupta, John M HerbertThe Journal of Physical Chemistry. A|July 15, 2020
<i>Ab Initio</i> Approach to Femtosecond Stimulated Raman Spectroscopy: Investigating Vibrational Modes Probed in Excited-State Relaxation of QuaterthiophenesSaswata Dasgupta, John M HerbertJournal of Computational Chemistry|February 25, 2017
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3Saswata Dasgupta, John M HerbertThe Journal of Physical Chemistry Letters|November 10, 2025
Reactivity of Nanoconfined Water Is Modulated by the Properties of Confining MaterialsSaswata Dasgupta, Suman Saha, Francesco PaesaniThe Journal of Physical Chemistry Letters|March 17, 2025
Nuclear Quantum Effects and the Grotthuss Mechanism Dictate the pH of Liquid WaterSaswata Dasgupta, Giuseppe Cassone, Francesco PaesaniJournal of the American Chemical Society|July 14, 2025
Sub-nanometer Confinement Suppresses Autoionization of WaterSaswata Dasgupta, Suman Saha, Francesco PaesaniThe Journal of Physical Chemistry. B|August 24, 2019
<i>Ab Initio</i> Investigation of the Resonance Raman Spectrum of the Hydrated ElectronSaswata Dasgupta, Bhaskar Rana, John M HerbertJournal of Chemical Theory and Computation|December 27, 2023
Balance between Physical Interpretability and Energetic Predictability in Widely Used Dispersion-Corrected Density FunctionalsSaswata Dasgupta, Etienne Palos, Yuanhui Pan, et al.The Journal of Chemical Physics|April 30, 2022
Density functional theory of waterwith the machine-learned DM21 functionalEtienne Palos, Eleftherios Lambros, Saswata Dasgupta, et al.Journal of Chemical Information and Modeling|April 22, 2024
Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active SitesPaige E Bowling, Saswata Dasgupta, John M HerbertPageof 2