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Chemical Engineering and Industrial Chemistry

Working Paper

Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases

Shuwen Yue, Marc Riera, Raja Ghosh, Athanassios Panagiotopoulos, Francesco Paesani

Version 1 posted 29 November 2021

283

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1

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Theoretical and Computational Chemistry

Working Paper

The Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model

Thomas E. Gartner III, Kelly M. Hunter, Eleftherios Lambros, Alessandro Caruso, Marc Riera, Gregory R. Medders, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti, Francesco Paesani

Version 2 posted 25 February 2022

1,009

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Theoretical and Computational Chemistry

Working Paper

MB-pol(2023): Sub-chemical accuracy for water simulations from the gas to the liquid phase

Xuanyu Zhu, Marc Riera, Ethan F. Bull-Vulpe, Francesco Paesani

Version 2 posted 22 March 2023

476

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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

The End of Ice I

Daniel R. Moberg, Daniel Becker, Christoph W. Dierking, Florian Zurheide, Bernhard Bandow, Udo Buck, Arpa Hudait, Valeria Molinero, Paesani Lab, Thomas Zeuch

Version 1 posted 11 July 2019

580

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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

468

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Toward data-driven many-body simulations of biomolecules in solution: N-methyl acetamide as a proxy for the protein backbone

Ruihan Zhou, Marc Riera, Francesco Paesani

Version 2 posted 29 June 2023

309

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Theoretical and Computational Chemistry

Working Paper

Hydration Structure of Na+ and K+ Ions in Solution Predicted by Data-Driven Many-Body Potentials

Debbie Zhuang, Marc Riera, Ruihan Zhou, Alexander Deary, Francesco Paesani

Version 2 posted 28 October 2022

380

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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

385

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Theoretical and Computational Chemistry

Working Paper

MB-Fit: Software Infrastructure for Data-Driven Many-Body Potential Energy Functions

Ethan Bull-Vulpe, Marc Riera, Andreas Goetz, Francesco Paesani

Version 2 posted 16 July 2021

617

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15 results in data-driven models in Keywords: data-driven models

Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases

The Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model

MB-pol(2023): Sub-chemical accuracy for water simulations from the gas to the liquid phase

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

The End of Ice I

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

Toward data-driven many-body simulations of biomolecules in solution: N-methyl acetamide as a proxy for the protein backbone

Hydration Structure of Na+ and K+ Ions in Solution Predicted by Data-Driven Many-Body Potentials

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

MB-Fit: Software Infrastructure for Data-Driven Many-Body Potential Energy Functions

15 results in Keywords: data-driven models