Lista de obras - Francesco Paesani - Dominio Público Uruguay

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2021

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

artículo científico publicado en 2022

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

artículo científico publicado en 2019

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

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2020

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

artículo científico publicado en 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

artículo científico publicado en 2018

Electron affinity of liquid water.

artículo científico publicado en 2018

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

artículo científico publicado en 2021

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

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 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?

artículo científico publicado en 2022

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

artículo científico publicado en 2019

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

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado en 2019

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

artículo científico publicado en 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.

artículo científico publicado en 2017

Molecular Level Interpretation of Vibrational Spectra of Ordered Ice Phases

article

Molecular Origin of the Vibrational Structure of Ice Ih.

artículo científico publicado en 2017

Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado en 2018

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

artículo científico publicado en 2017

Second-Order Vibrational Lineshapes from the Air/Water Interface

artículo científico publicado en 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

artículo científico publicado en 2022

Sun et al. Reply

artículo científico publicado en 2019

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

artículo científico publicado en 2018

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

artículo científico publicado en 2017

Ultrafast direct electron transfer at organic semiconductor and metal interfaces

artículo científico publicado en 2017

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

artículo científico publicado en 2019

Lista de obras de Francesco Paesani

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

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

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

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

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

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

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

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

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

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

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

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

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

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

Electron affinity of liquid water.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Many-Body Interactions in Ice.

Molecular Level Interpretation of Vibrational Spectra of Ordered Ice Phases

Molecular Origin of the Vibrational Structure of Ice Ih.

Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy

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

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

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

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

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

Second-Order Vibrational Lineshapes from the Air/Water Interface

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

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

Sun et al. Reply

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

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

Ultrafast direct electron transfer at organic semiconductor and metal interfaces

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