Articles by Francesco Paesani

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Francesco Paesani

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Resolving the Spectral Signatures of Strong Hydrogen Bonding in Fluoride Hydration

7 days ago by Richa Rashmi and others at

University of San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials

3 July 2025 by Xuanyu Zhu and Francesco Paesani at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Molecular Insights into the Influence of Ions on Water Structure. II. Halide Ions in Solution

19 June 2025 by Henry Agnew and others at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Møller-Plesset Adiabatic Connection Theory for Diverse Noncovalent Interactions

11 June 2025 by Etienne Palos and others at

UC San Diego

Theoretical and Computational Chemistry, Theory

Toward Chemical Accuracy in Biomolecular Simulations through Data-Driven Many-Body Potentials: I. Polyalanine in the Gas Phase

6 June 2025 by Ruihan Zhou and others at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Sub-Nanometer Confinement Suppresses Autoionization of Water

21 May 2025 by Saswata Dasgupta and others at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Møller-Plesset Adiabatic Connection Theory for Diverse Noncovalent Interactions

2 May 2025 by Etienne Palos and others at

UC San Diego

Theoretical and Computational Chemistry, Theory

Resolving the Spectral Signatures of Strong Hydrogen Bonding in Fluoride Hydration

22 April 2025 by Richa Rashmi and others at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Molecular Insights into the Influence of Ions on Water Structure. II. Halide Ions in Solution

17 April 2025 by Henry Agnew and others at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Data-Driven Many-Body Simulations of Biomolecules with CCSD(T) Accuracy: I. Polyalanine in the Gas Phase

25 March 2025 by Ruihan Zhou and others at

University of San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials

17 March 2025 by Xuanyu Zhu and Francesco Paesani at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Nuclear quantum effects and the Grotthuss mechanism dictate the pH of liquid water

14 March 2025 by Saswata Dasgupta and others at

University of San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Thermodynamics of Alkali Metal Ion Uptake from Aqueous Solution in MOF-808

3 March 2025 by Yuanhui Pan and others at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

MBX v1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations

10 February 2025 by Shreya Gupta and others at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Dissecting the Molecular Structure of the Air/Ice Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

31 December 2024 by Richa Rashmi and Francesco Paesani at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

MBX v1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations

26 December 2024 by Shreya Gupta and others at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

MBX 1.2: Acceleration of MBX Force Calculator for Many-Body Molecular Dynamics Employing MB-pol and MB-nrg Potentials

29 November 2024 by Shreya Gupta and others at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems

26 November 2024 by Xin Chen and others

Chemical Physics, Computational Physics

Revealing Water Structure at Neutral and Charged Graphene/Water Interfaces through Quantum Simulations of Sum Frequency Generation Spectra

22 November 2024 by Richa Rashmi and others at

University of San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Structure-Activity Relationships in Ether-Functionalized Solid-State Metal-Organic Framework Electrolytes

1 November 2024 by Anthony Mu and others at

UC San Diego

Materials Chemistry

Structure-Activity Relationships in Ether Functionalized, Solid-State Metal-Organic Framework Electrolytes

28 October 2024 by Anthony Mu and others at

UC San Diego

Materials Chemistry

Dissecting the Molecular Structure of the Air/Ice Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

22 October 2024 by Richa Rashmi and Francesco Paesani at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

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

30 September 2024 by Etienne Palos and others at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Pinpointing the Location of the Elusive Liquid-Liquid Critical Point in Water

27 August 2024 by Francesco Sciortino and others at

Sapienza University of Rome

Theoretical and Computational Chemistry, Physical Chemistry

Nuclear quantum effects and the Grotthuss mechanism dictate the pH of liquid water

27 August 2024 by Saswata Dasgupta and others at

University of San Diego

Theoretical and Computational Chemistry, Physical Chemistry

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

13 August 2024 by Etienne Palos and others at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Nuclear quantum effects and the Grotthuss mechanism dictate the pH of liquid water

6 June 2024 by Saswata Dasgupta and others at

UC San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Entropy of liquid water as predicted by the two-phase thermodynamic model and data-driven many-body potentials

28 May 2024 by Ching-Hwa Ho and Francesco Paesani at

University of San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Pinpointing the Location of the Elusive Liquid-Liquid Critical Point in Water

8 May 2024 by Francesco Sciortino and others at

University of San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Many-body interactions and deep neural network potentials for water

21 March 2024 by Yaoguang Zhai and others at

University of San Diego

Theoretical and Computational Chemistry, Physical Chemistry

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