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Theoretical and Computational Chemistry

Working Paper

Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application

Ethan F. Bull-Vulpe, Marc Riera, Sigbjørn L. Bore, Francesco Paesani

Version 1 posted 22 June 2022

298

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Physical Chemistry

Working Paper

The Behavior of Methane-Water Mixtures Under Elevated Pressures Using Many-Body Potentials

Victor Naden Robinson, Raja Ghosh, Colin K. Egan, Marc Riera, Christopher Knight, Francesco Paesani, Ali Hassanali

Version 2 posted 14 March 2022

329

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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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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

307

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Theoretical and Computational Chemistry

Working Paper

MBX: A many-body energy and force calculator for data-driven many-body simulations

Marc Riera, Christopher Knight, Ethan F. Bull-Vulpe, Xuanyu Zhu, Henry Agnew, Daniel G.A. Smith, Andrew C. Simmonett, Francesco Paesani

Version 2 posted 24 July 2023

489

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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

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

551

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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

689

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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

1,007

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Physical Chemistry

Working Paper

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

Marc Riera, Alan Hirales, Raja Ghosh, Paesani Lab

Version 1 posted 05 October 2020

484

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Refine Search

19 results in Marc Riera in Authors: Marc Riera

Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application

The Behavior of Methane-Water Mixtures Under Elevated Pressures Using Many-Body Potentials

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

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

MBX: A many-body energy and force calculator for data-driven many-body simulations

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

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

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

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

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

19 results in Authors: Marc Riera