Department of Chemistry

Starting Fall 2025

Dr. Saswata Dasgupta
Saswata Dasgupta

Assistant Professor

location CBC 103 location 785-532-####
email saswata@ksu.edu
Research Themes
Theory, Computation, and Advance Analyticsblank spacerFunctional Materials, Catalysis, and Nanochemistry
Lab Website Link Link Coming Soon 785-532-#### (lab)

Biography

2025-Pres.
2020-2025
2014-2020
2012-2014
2009-2012

Assistant Professor
Postdoctoral Researcher, University of California San Diego
Ph.D., Physical Chemistry, The Ohio State University
M.Sc., Chemistry, IIT Madras (India)
B.Sc., Chemistry, Visva-Bharati University (India)

Research Overview

Computer simulation is a powerful tool for predicting the properties of materials and molecular fluids across different length and time scales. However, the reliability of these predictions depends on the accuracy of the underlying physical models. Our research group is dedicated to advancing multiscale simulation methodologies by integrating developmental quantum chemistry with molecular simulations and machine learning techniques. This approach enables us to model complex processes in condensed phases and catalytic systems with high accuracy. Leveraging these methodologies, we are interested in investigating the unique chemistry and reactivity at different interfaces and in confined environments, which are key to addressing various challenges in atmospheric chemistry, catalysis, and energy research.

Dasgupta Review Overview

 

Selected publications
  1. "Nuclear quantum effects and the Grotthuss mechanism dictate the pH of liquid water" Saswata Dasgupta*, Giuseppe Cassone and Francesco Paesani*, ChemRxiv, 2024, DOI: 10.26434/chemrxiv-2024-zkz7v
  2. "How Good is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What is so Right about the Hartree-Fock Density?" Saswata Dasgupta*, Chandra Shahi, Pradeep Bhetwal, John P Perdew* and Francesco Paesani* J. Chem. Theory Comp., 2022, 18, 4745 , DOI: 10.1021/acs.jctc.2c00313
  3. "Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism" Saswata Dasgupta, Eleftherios Lambros, John P. Perdew and Francesco Paesani* Nat. Commun, 2021, 12, 1, 1, DOI: 10.1038/s41467-021-26618-9
  4. “Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated Electron” Saswata Dasgupta, Bhaskar Rana and John M. Herbert* J. Phys. Chem. B, 2019, 123, 8074, DOI: 10.1021/acs.jpcb.9b04895
  5. “Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3” Saswata Dasgupta and John M. Herbert* J. Comp. Chem., 2017, 38, 869, DOI: 10.1002/jcc.24761