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Physical Chemistry

Working Paper

Data-Driven Many-Body Models Enable a Quantitative Description of Chloride Hydration from Clusters to Bulk

Alessandro Caruso, Francesco Paesani

Version 1 posted 14 June 2021

290

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Physical Chemistry

Working Paper

Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study

Marc Riera, Eric Yeh, Paesani Lab

Version 1 posted 06 December 2019

693

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Physical Chemistry

Working Paper

Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution

Debbie Zhuang, Marc Riera, Gregory K. Schenter, John Fulton, Paesani Lab

Version 1 posted 26 December 2018

607

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Physical Chemistry

Working Paper

Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O)n=1−3 Clusters, with M = Li, Na, K, Rb, and Cs, Through Many-Body Representations

Marc Riera, Sandra E. Brown, Paesani Lab

Version 1 posted 07 May 2018

760

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Physical Chemistry

Working Paper

Chemical Accuracy in Modeling Halide Ion Hydration from Many-Body Representations

Paesani Lab, Pushp Bajaj, Marc Riera

Version 1 posted 09 July 2018

1,166

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Physical Chemistry

Working Paper

Molecular Level Interpretation of Vibrational Spectra of Ordered Ice Phases

Daniel R. Moberg, Peter J. Sharp, Paesani Lab

Version 1 posted 29 August 2018

549

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Physical Chemistry

Working Paper

On the Nature of Alkali Ion−Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II.

Colin K. Egan, Brandon B. Bizzarro, Marc Riera, Paesani Lab

Version 1 posted 27 January 2020

552

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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

426

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Physical Chemistry

Working Paper

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

Brandon B. Bizzarro, Colin K. Egan, Paesani Lab

Version 2 posted 24 January 2019

856

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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

699

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Refine Search

29 results in many-body interactions in Keywords: many-body interactions

Data-Driven Many-Body Models Enable a Quantitative Description of Chloride Hydration from Clusters to Bulk

Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study

Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution

Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O)n=1−3 Clusters, with M = Li, Na, K, Rb, and Cs, Through Many-Body Representations

Chemical Accuracy in Modeling Halide Ion Hydration from Many-Body Representations

Molecular Level Interpretation of Vibrational Spectra of Ordered Ice Phases

On the Nature of Alkali Ion−Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II.

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

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

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

29 results in Keywords: many-body interactions