Francesco Paesani

Research interests

Publications

• Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites

  Nature Communications · 2019 · https://doi.org/10.1038/s41467-019-12751-z

• Electron affinity of liquid water

  Nature Communications · 2018 · https://doi.org/10.1038/s41467-017-02673-z

• Ice-Nucleating and Antifreeze Proteins Recognize Ice through a Diversity of Anchored Clathrate and Ice-like Motifs

  Journal of the American Chemical Society · 2018 · https://doi.org/10.1021/jacs.8b01246

• Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions.

  Apollo (University of Cambridge) · 2018 · https://doi.org/10.17863/cam.22160

• Ice Nucleation Efficiency of Hydroxylated Organic Surfaces Is Controlled by Their Structural Fluctuations and Mismatch to Ice

  Journal of the American Chemical Society · 2017 · https://doi.org/10.1021/jacs.6b12210

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

  Journal of the American Chemical Society · 2016 · https://doi.org/10.1021/jacs.6b00893

• Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions

  Accounts of Chemical Research · 2016 · https://doi.org/10.1021/acs.accounts.6b00285

• Proton Transport in a Highly Conductive Porous Zirconium‐Based Metal–Organic Framework: Molecular Insight

  Angewandte Chemie International Edition · 2016 · https://doi.org/10.1002/anie.201510855

• Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

  Chemical Reviews · 2016 · https://doi.org/10.1021/acs.chemrev.5b00644

• MIL-101(Fe) as a lithium-ion battery electrode material: a relaxation and intercalation mechanism during lithium insertion

  Journal of Materials Chemistry A · 2015 · https://doi.org/10.1039/c4ta06694d

• Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics

  Journal of Chemical Theory and Computation · 2015 · https://doi.org/10.1021/ct501131j

• Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

  Journal of Chemical Theory and Computation · 2014 · https://doi.org/10.1021/ct500079y

• Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

  Journal of Chemical Theory and Computation · 2014 · https://doi.org/10.1021/ct5004115

• Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

  Journal of Chemical Theory and Computation · 2013 · https://doi.org/10.1021/ct400863t

• A Critical Assessment of Two-Body and Three-Body Interactions in Water

  Journal of Chemical Theory and Computation · 2013 · https://doi.org/10.1021/ct300913g

• The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both

  Journal of the American Chemical Society · 2012 · https://doi.org/10.1021/ja304528m

• Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase

  The Journal of Physical Chemistry Letters · 2012 · https://doi.org/10.1021/jz3017733

• The Properties of Water: Insights from Quantum Simulations

  The Journal of Physical Chemistry B · 2009 · https://doi.org/10.1021/jp810590c

• Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water

  The Journal of Physical Chemistry B · 2008 · https://doi.org/10.1021/jp804018y

• Quantum effects in liquid water from an ab initio-based polarizable force field

  The Journal of Chemical Physics · 2007 · https://doi.org/10.1063/1.2759484

• An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport

  The Journal of Physical Chemistry B · 2007 · https://doi.org/10.1021/jp076658h

• An accurate and simple quantum model for liquid water

  The Journal of Chemical Physics · 2006 · https://doi.org/10.1063/1.2386157

Current projects

No projects listed.