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Theoretical and Computational Chemistry

Review

Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases

Etienne Palos, Ethan F. Bull-Vulpe, Xuanyu Zhu, Henry Agnew, Shreya Gupta, Suman Saha, Francesco Paesani

Version 2 posted 30 September 2024

238

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Inorganic Chemistry

Working Paper

Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

Etienne Palos, Armando Reyes-Serrato, Gabriel Alonso-Nuñez, J. Guerrero Sánchez

Version 3 posted 10 July 2020

705

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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

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

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

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

304

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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

567

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Theoretical and Computational Chemistry

Working Paper

Consistent Density Functional Theory-Based Description of Ion Hydration Through Density-Corrected Many-Body Representations

Etienne Palos, Alessandro Caruso, Francesco Paesani

Version 3 posted 02 November 2023

438

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Theoretical and Computational Chemistry

Working Paper

Many-body interactions and deep neural network potentials for water

Yaoguang Zhai, Richa Rashmi, Etienne Palos, Francesco Paesani

Version 1 posted 21 March 2024

458

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9 results in Etienne Palos in Authors: Etienne Palos

Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases

Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

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

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

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

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

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

Consistent Density Functional Theory-Based Description of Ion Hydration Through Density-Corrected Many-Body Representations

Many-body interactions and deep neural network potentials for water

9 results in Authors: Etienne Palos