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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

753

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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 2 posted 27 August 2024

948

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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

405

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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

476

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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

305

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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

1,367

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3

Citations

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

434

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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

568

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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

509

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2

Citations

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9 results in Saswata Dasgupta in Authors: Saswata Dasgupta

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

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

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

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

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

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

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

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

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

9 results in Authors: Saswata Dasgupta