Francesco Paesani

Professor

University of California, San Diego

United States

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Professor Francesco Paesani is a faculty member at the University of California San Diego, USA. His research focuses on computational modeling and simulations in chemistry, with recent contributions addressing topics such as the design of antifreeze proteins, noncovalent interactions, and the influence of ions on water structure. His work also explores advanced methodologies for data-driven many-body potentials and the nuances of strong hydrogen bonding and autoionization in aqueous systems.

Articles (30)

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2023

Collaborators (10)

Alexis C. Komor

UNITED STATES

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Wei Xiong

Professor

University of California, San Diego

UNITED STATES

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Jerry Yang

University of California

UNITED STATES

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Mircea Dinca

W. M. Keck Professor of Energy

UNITED STATES

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Emmanuel Theodorakis

Professor

University of California, San Diego

UNITED STATES

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Alina Schimpf

Assistant Professor

University of California, San Diego

UNITED STATES

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Sigbjørn Løland Bore

University of California, San Diego

UNITED STATES

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Heng Zhao

University of Fribourg

SWITZERLAND

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Seth Cohen

Professor

University of California, San Diego

UNITED STATES

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Raja Ghosh

University of California, San Diego

UNITED STATES

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Francesco Paesani

Research Interests

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Articles (30)

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

Computational Analysis of Threonine Ladders on Distinct β-Solenoid Scaffolds, with Implications for the Design of Novel Antifreeze Proteins

Intermolecular Interactions Override Chemical Intuition in Tuning Stacking and Electronic Properties of Functionalized Two-Dimensional Covalent Organic Frameworks

Møller–Plesset Adiabatic Connection Theory for Diverse Noncovalent Interactions

Sub-nanometer Confinement Suppresses Autoionization of Water

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

Resolving the Spectral Signatures of Strong Hydrogen Bonding in Fluoride Hydration

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

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

Nuclear Quantum Effects and the Grotthuss Mechanism Dictate the pH of Liquid Water

Excited State Rotational Freedom Impacts Viscosity Sensitivity in Arylcyanoamide Fluorescent Molecular Rotor Dyes

Concentration-Dependent Layer-Stacking and the Influence on Phase-Conversion in Colloidally Synthesized WSe2 Nanocrystals

A Tribute to Gregory A. Voth

Entropy of Liquid Water as Predicted by the Two-Phase Thermodynamic Model and Data-Driven Many-Body Potentials

Many-body interactions and deep neural network potentials for water

Cooperative Interactions with Water Drive Hysteresis in a Hydrophilic Metal–Organic Framework

Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66

Molecular Insights into the Influence of Ions on the Water Structure. I. Alkali Metal Ions in Solution

Balance between Physical Interpretability and Energetic Predictability in Widely Used Dispersion-Corrected Density Functionals

Monitoring water harvesting in metal–organic frameworks, one water molecule at a time

Engineering Flat and Dispersive Bands in 2D Layered COFs via Interlayer Stacking and Donor–Acceptor Strategy

Front Cover: The Wild‐Type tRNA Adenosine Deaminase Enzyme TadA Is Capable of Sequence‐Specific DNA Base Editing (ChemBioChem 16/2023)

The Wild‐Type tRNA Adenosine Deaminase Enzyme TadA Is Capable of Sequence‐Specific DNA Base Editing

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

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

Toward Data-Driven Many-Body Simulations of Biomolecules in Solution: N-Methyl Acetamide as a Proxy for the Protein Backbone

MB-pol(2023): Sub-chemical Accuracy for Water Simulations from the Gas to the Liquid Phase

Realistic phase diagram of water from “first principles” data-driven quantum simulations

Unveiling Unexpected Modulator-CO2 Dynamics within a Zirconium Metal–Organic Framework

Structure and thermodynamics of water adsorption in NU-1500-Cr

Collaborators (10)

Alexis C. Komor

Wei Xiong

Jerry Yang

Mircea Dinca

Emmanuel Theodorakis

Alina Schimpf

Sigbjørn Løland Bore

Heng Zhao

Seth Cohen

Raja Ghosh

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