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16) Sub-Nanometer Confinement Suppresses Autoionization of Water
16) Sub-Nanometer Confinement Suppresses Autoionization of Water
S. Dasgupta*, S. Saha and F. Paesani*. Submitted (2025)
15) Nuclear quantum effects and the Grotthuss mechanism dictate the pH of liquid water
15) Nuclear quantum effects and the Grotthuss mechanism dictate the pH of liquid water
S. Dasgupta*, G. Cassone and F. Paesani*. J. Phys. Chem. Lett. 16, 2996 (2025) link
14) Eliminating imaginary vibrational frequencies in quantum-chemical cluster models of enzymatic active sites
14) Eliminating imaginary vibrational frequencies in quantum-chemical cluster models of enzymatic active sites
P. Bowling, S.Dasgupta and J.M. Herbert*. J. Chem. Inf. Model. 64, 3912 (2024) link
13) Excited state rotational freedom impacts viscosity sensitivity in arylcyanoamide fluorescent molecular rotor dyes
13) Excited state rotational freedom impacts viscosity sensitivity in arylcyanoamide fluorescent molecular rotor dyes
RS Ehrlich, S Dasgupta, RE Jessup, KL Teppang, et.al. J. Phys. Chem. B 128, 3946 (2024) link
12) Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals
12) Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals
S. Dasgupta*, E. Palos, Y. Pan and F. Paesani*. J. Chem. Theory Comput. 20, 49 (2023) link
11) Data-driven many-body potentials from density functional theory for aqueous phase chemistry
11) Data-driven many-body potentials from density functional theory for aqueous phase chemistry
E. Palos, S. Dasgupta, E. Lambros and F. Paesani*. Chem. Phys. Rev. 4, 011301 (2023) link
10) How good is the density-corrected SCAN functional for neutral and ionic aqueous systems, and what is so right about the Hartree-Fock density?
10) How good is the density-corrected SCAN functional for neutral and ionic aqueous systems, and what is so right about the Hartree-Fock density?
S. Dasgupta*, C. Shahi, P. Bhetwal, J.P. Perdew* and F. Paesani*. J. Chem. Theory Comput. 18, 4745 (2022) link
8) Assessing the interplay between functional-driven and density-driven errors in DFT models of water
8) Assessing the interplay between functional-driven and density-driven errors in DFT models of water
E. Palos*, E. Lambros*, S. Swee, J. Hu, S. Dasgupta and F. Paesani*. J. Chem. Theory Comput. 18, 3410 (2022). link
7) Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
7) Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
S. Dasgupta, E. Lambros, J.P. Perdew and F. Paesani*. Nat. Commun. 12, 6359 (2021). link
6) General many-body framework for data-driven potentials with arbitrary quantum mechanical accuracy: Water as a case study
6) General many-body framework for data-driven potentials with arbitrary quantum mechanical accuracy: Water as a case study
E. Lambros*, S. Dasgupta*, E. Palos, S. Swee, J. Hu and F. Paesani*. J. Chem. Theory Comput. 17, 5635 (2021). link
5) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
5) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E. Epifanovsky et. al. J. Chem. Phys. 155, 084801 (2021). link
4) Ab initio approach to femtosecond stimulated Raman spectroscopy: Investigating vibrational modes probed in excited-state relaxation of quaterthiophene.
4) Ab initio approach to femtosecond stimulated Raman spectroscopy: Investigating vibrational modes probed in excited-state relaxation of quaterthiophene.
S. Dasgupta and J. M. Herbert, J. Phys. Chem. A 124, 6356 (2020) link
3) Using atomic confining potentials for geometry optimizations and vibrational frequency calculations in quantum-chemical models of enzyme active sites.
3) Using atomic confining potentials for geometry optimizations and vibrational frequency calculations in quantum-chemical models of enzyme active sites.
S. Dasgupta and J. M. Herbert*, J. Phys. Chem. B 124, 1137 (2020) link
2) Ab initio investigation of the resonance Raman spectrum of the hydrated electron
2) Ab initio investigation of the resonance Raman spectrum of the hydrated electron
S. Dasgupta, B. Rana and J. M. Herbert*, J. Phys. Chem. B 123, 8074 (2019) link
1) Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3
1) Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3
S. Dasgupta and J. M. Herbert*, J. Comp. Chem. 38, 869 (2017) link
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