List of works - Francesco Paesani

A Many-Body, Fully Polarizable Approach to QM/MM Simulations

scientific article published on 19 November 2020

Active learning of many-body configuration space: Application to the Cs+-water MB-nrg potential energy function as a case study

scientific article published on 01 April 2020

Assessing Many-Body Effects of Water Self-Ions. I: OH-(H2O) n Clusters

scientific article published on 27 March 2018

Assessing Many-Body Effects of Water Self-Ions. II: H3O+(H2O)n Clusters

scientific article published on 15 August 2019

Assessing the Accuracy of the SCAN Functional for Water through a Many-Body Analysis of the Adiabatic Connection Formula

scientific article published on 26 May 2021

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

scientific article published on 04 May 2022

Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene

scientific article published on 27 March 2019

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

scientific article published on 28 June 2018

Computer simulations explain mutation-induced effects on the DNA editing by adenine base editors

scientific article published on 04 March 2020

Correction to "Nature of Alkali Ion-Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II"

scientific article published on 23 July 2020

Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study

scientific article published on 16 March 2020

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

scientific article published on 24 November 2020

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

scientific article published in 2022

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

scientific article published on 15 November 2018

Electron affinity of liquid water.

scientific article

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

scientific article published on 09 August 2021

Guest-Dependent Stabilization of the Low-Spin State in Spin-Crossover Metal-Organic Frameworks

scientific article published on 01 August 2018

Halide Ion Microhydration: Structure, Energetics, and Spectroscopy of Small Halide-Water Clusters

scientific article published on 21 March 2019

Halogen bonding in UiO-66 frameworks promotes superior chemical warfare agent simulant degradation

scientific article published on 01 March 2019

Highly Accurate Many-Body Potentials for Simulations of N<sub>2</sub>O<sub>5</sub> in Water: Benchmarks, Development, and Validation

scientific article published on 24 May 2021

How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree–Fock Density?

scientific article published on 04 July 2022

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

scientific article published on 18 October 2019

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

scientific article published on 02 April 2018

Infrared signatures of isomer selectivity and symmetry breaking in the Cs+(H2O)3 complex using many-body potential energy functions

scientific article published on 01 July 2020

Ion-mediated hydrogen-bond rearrangement through tunnelling in the iodide-dihydrate complex

scientific article published on 04 March 2019

Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O) n=1-3 Clusters, with M = Li, Na, K, Rb, and Cs, through Many-Body Representations

scientific article published on 29 June 2018

Low-order many-body interactions determine the local structure of liquid water

scientific article published on 26 July 2019

MB-Fit: Software infrastructure for data-driven many-body potential energy functions

scientific article published on 23 September 2021

Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution

scientific article published on 14 January 2019

Many-Body Interactions in Ice.

scientific article

Molecular Level Interpretation of Vibrational Spectra of Ordered Ice Phases

article

Molecular Origin of the Vibrational Structure of Ice Ih.

scientific article published on 25 May 2017

Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy

scientific article published on 3 May 2017

Nature of Alkali Ion-Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II

scientific article published on 06 April 2020

Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

scientific article published on 04 April 2019

Neat Water-Vapor Interface: Proton Continuum and the Nonresonant Background

scientific article published on 12 November 2018

Orientational Distribution of Free O-H Groups of Interfacial Water is Exponential

scientific article published on 01 December 2018

Pore Breathing of Metal-Organic Frameworks by Environmental Transmission Electron Microscopy.

scientific article published on 23 September 2017

Second-Order Vibrational Lineshapes from the Air/Water Interface

scientific article published on 30 April 2018

Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide-Dihydrate Complexes

scientific article published on 15 May 2019

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

scientific article published on 09 March 2022

Sun et al. Reply

scientific article published on 01 August 2019

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy

scientific article published on 10 April 2018

Transmission Electron Microscopy Reveals Deposition of Metal Oxide Coatings onto Metal-Organic Frameworks. ⬇️

scientific article published on 22 December 2017

Ultrafast direct electron transfer at organic semiconductor and metal interfaces

scientific article published on 17 November 2017

Water structure at the interface of alcohol monolayers as determined by molecular dynamics simulations and computational vibrational sum-frequency generation spectroscopy

scientific article published on 01 January 2019

List of works by Francesco Paesani