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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

334

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Theoretical and Computational Chemistry

Working Paper

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

Chenghan Li, Francesco Paesani, Gregory A. Voth

Version 2 posted 07 January 2022

975

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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

789

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Theoretical and Computational Chemistry

Working Paper

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

Alessandro Caruso, Xuanyu Zhu, John L. Fulton, Francesco Paesani

Version 2 posted 20 September 2022

506

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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

509

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Materials Chemistry

Working Paper

Topology-Mediated Enhanced Polaron Coherence in Covalent Organic Frameworks

Raja Ghosh, Francesco Paesani

Version 1 posted 28 July 2021

344

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Materials Chemistry

Working Paper

Water Capture Mechanisms at Zeolitic Imidazolate Framework Interfaces

Jackson Wagner, Kelly Hunter, Francesco Paesani, Wei Xiong

Version 3 posted 28 October 2021

865

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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

451

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Theoretical and Computational Chemistry

Working Paper

Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation

Vinicius Cruzeiro, Eleftherios Lambros, Marc Riera, Ronak Roy, Francesco Paesani, Andreas Goetz

Version 1 posted 21 January 2021

507

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Physical Chemistry

Working Paper

Molecular insights into the influence of ions on water structure. I. Alkali metal ions in solution

Roya Savoj, Henry Agnew, Ruihan Zhou, Francesco Paesani

Version 2 posted 05 February 2024

497

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Refine Search

50 results in Francesco Paesani in Authors: Francesco Paesani

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

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

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

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

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

Topology-Mediated Enhanced Polaron Coherence in Covalent Organic Frameworks

Water Capture Mechanisms at Zeolitic Imidazolate Framework Interfaces

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

Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation

Molecular insights into the influence of ions on water structure. I. Alkali metal ions in solution

50 results in Authors: Francesco Paesani