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Physical Chemistry

Working Paper

General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study

Eleftherios Lambros, Saswata Dasgupta, Etienne Palos, Steven Swee, Jie Hu, Francesco Paesani, Paesani Lab

Version 1 posted 02 June 2021

529

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Theoretical and Computational Chemistry

Working Paper

Density Functional Theory of Water with the Machine-Learned DM21 Functional

Etienne Palos, Eleftherios Lambros, Saswata Dasgupta, Francesco Paesani

Version 1 posted 10 March 2022

463

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Theoretical and Computational Chemistry

Review

Data-Driven Many-Body Potentials from Density Functional Theory for Aqueous Phase Chemistry

Etienne Palos, Saswata Dasgupta, Eleftherios Lambros, Francesco Paesani

Version 2 posted 02 January 2023

619

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Theoretical and Computational Chemistry

Working Paper

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, Francesco Paesani

Version 1 posted 01 April 2022

1,463

Downloads

3

Citations

Theoretical and Computational Chemistry

Working Paper

Assessing the Interplay Between Functional-Driven and Density-Driven Errors in DFT Models of Water

Etienne Palos, Eleftherios Lambros, Steven Swee, Jie Hu, Saswata Dasgupta, Francesco Paesani

Version 1 posted 17 January 2022

558

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

Nuclear quantum effects and the Grotthuss mechanism dictate the pH of liquid water

Saswata Dasgupta, Giuseppe Cassone, Francesco Paesani

Version 3 posted 14 March 2025

1,287

Downloads

Theoretical and Computational Chemistry

Working Paper

Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals

Saswata Dasgupta, Etienne Palos, Yuanhui Pan, Francesco Paesani

Version 1 posted 17 August 2023

344

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Theoretical and Computational Chemistry

Working Paper

Eliminating imaginary vibrational frequencies in quantum-chemical cluster models of enzymatic active sites

Paige Bowling, Saswata Dasgupta, John Herbert

Version 1 posted 09 February 2024

527

Downloads

Theoretical and Computational Chemistry

Working Paper

Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism

Saswata Dasgupta, Eleftherios Lambros, John Perdew, Francesco Paesani

Version 3 posted 05 October 2021

815

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Theoretical and Computational Chemistry

Working Paper

Sub-Nanometer Confinement Suppresses Autoionization of Water

Saswata Dasgupta, Suman Saha, Francesco Paesani

Version 1 posted 21 May 2025

181

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10 results in Saswata Dasgupta in Authors: Saswata Dasgupta

General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study

Density Functional Theory of Water with the Machine-Learned DM21 Functional

Data-Driven Many-Body Potentials from Density Functional Theory for Aqueous Phase Chemistry

How Good is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What is so Right about the Hartree-Fock Density?

Assessing the Interplay Between Functional-Driven and Density-Driven Errors in DFT Models of Water

Nuclear quantum effects and the Grotthuss mechanism dictate the pH of liquid water

Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals

Eliminating imaginary vibrational frequencies in quantum-chemical cluster models of enzymatic active sites

Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism

Sub-Nanometer Confinement Suppresses Autoionization of Water

10 results in Authors: Saswata Dasgupta