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List of works by Michele Ceriotti

A Surface-Specific Isotope Effect in Mixtures of Light and Heavy Water

article by Jian Liu et al published 31 January 2013 in Journal of Physical Chemistry C

A new kind of atlas of zeolite building blocks

scientific article published on 01 October 2019

A self-learning algorithm for biased molecular dynamics

scientific article published on 27 September 2010

Ab initio modelling of the early stages of precipitation in Al-6000 alloys

scientific article published in November 2017

Ab initio simulation of particle momentum distributions in high-pressure water

scientific article published on 16 December 2014

Ab initio thermodynamics of liquid and solid water

scientific article published on 04 January 2019

Ab initiostudy of the diffusion and decomposition pathways ofSiHxspecies on Si(100)

scientific article published on 28 April 2009

Ab initiostudy of the vibrational properties of crystallineTeO2: Theα,β, andγphases

scientific article published on 28 March 2006

Accelerated path integral methods for atomistic simulations at ultra-low temperatures

scientific article published in August 2016

Accelerating the convergence of path integral dynamics with a generalized Langevin equation

scientific article published in February 2011

Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)

scientific article published on 22 January 2020

Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods ⬇️

scientific article published in February 2016

Accurate molecular polarizabilities with coupled cluster theory and machine learning

scientific article published on 07 February 2019

An efficient and accurate decomposition of the Fermi operator

scientific article published on 14 July 2008

Analyzing Fluxional Molecules Using DORI

scientific article published on 23 March 2018

Anisotropy of the Proton Momentum Distribution in Water

scientific article published on 7 May 2018

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice

scientific article published on 14 March 2018

Assessment of Approximate Methods for Anharmonic Free Energies

scientific article published on 08 October 2019

Atom-density representations for machine learning

scientific article published on 01 April 2019

Author Correction: Simulating the ghost: quantum dynamics of the solvated electron

scientific article published on 22 February 2021

Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials

scientific article published on 28 June 2018

Barely porous organic cages for hydrogen isotope separation

scientific article published on 01 November 2019

Bayesian probabilistic assignment of chemical shifts in organic solids

scientific article published on 26 November 2021

Bridging the gap between atomistic and macroscopic models of homogeneous nucleation

scientific article published in January 2017

Chemical shifts in molecular solids by machine learning

scientific article published in Nature Communications

Chemiscope: interactive structure-property explorer for materials and molecules

scientific article published on 01 July 2020

Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification

scientific article published on 01 January 2020

Colored-Noise Thermostats à la Carte

scientific article published on 13 April 2010

Comment on "Water-water correlations in electrolyte solutions probed by hyper-Rayleigh scattering" [J. Chem. Phys. 147, 214505 (2017)]

scientific article published on 01 October 2018

Communication: Computing the Tolman length for solid-liquid interfaces

scientific article published on 21 June 2018

Communication: Mean-field theory of water-water correlations in electrolyte solutions

article by David M. Wilkins et al published 14 May 2017 in Journal of Chemical Physics

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase ⬇️

scientific article published in November 2014

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

Conjugate gradient heat bath for ill-conditioned actions

scientific article published on 29 August 2007

Correction to "Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids"

scientific article published on 22 January 2019

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

scientific article published in March 2018

Demonstrating the Transferability and the Descriptive Power of Sketch-Map

scientific article published on 22 February 2013

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

scientific article published on 02 December 2019

Diffusion and desorption ofSiH3on hydrogenatedH:Si(100)−(2×1)from first principles

scientific article published on 10 December 2007

Direct Measurement of Competing Quantum Effects on the Kinetic Energy of Heavy Water upon Melting

scientific article published in 2013

Direct path integral estimators for isotope fractionation ratios ⬇️

scientific article published in December 2014

Effects of High Angular Momentum on the Unimolecular Dissociation of CD2CD2OH: Theory and Comparisons with Experiment

scientific article published on 14 October 2013

Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei ⬇️

scientific article published on September 7, 2012

Efficient methods and practical guidelines for simulating isotope effects ⬇️

scientific article published on January 7, 2013

Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances

scientific article published on 7 January 2011

Efficient stochastic thermostatting of path integral molecular dynamics

scientific article

Electron density learning of non-covalent systems

scientific article published on 09 September 2019

Energy Relaxation and Thermal Diffusion in Infrared Pump-Probe Spectroscopy of Hydrogen-Bonded Liquids

scientific article published on 10 June 2019

Equivariant representations for molecular Hamiltonians and <i>N</i>-center atomic-scale properties

scientific article published in 2022

Evaluating functions of positive-definite matrices using colored-noise thermostats ⬇️

scientific article published on 11 February 2014

Evidence for supercritical behaviour of high-pressure liquid hydrogen

scientific article published on 09 September 2020

Fast and Accurate Uncertainty Estimation in Chemical Machine Learning

scientific article published on 18 January 2019

Fast-forward Langevin dynamics with momentum flips

scientific article published on 14 May 2018

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation.

scientific article published in March 2018

First principles study of Ge∕Si exchange mechanisms at the Si(001) surface

scientific article published on 12 May 2008

First-Principles Study of the High-Temperature Phase of Li2NH

scientific article published on 17 March 2011

From the Cover: Simplifying the representation of complex free-energy landscapes using sketch-map

scientific article

Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets

scientific article published on 05 October 2020

Gaussian Process Regression for Materials and Molecules

scientific article published on 16 August 2021

Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps

scientific article published on 18 May 2021

High order path integrals made easy ⬇️

scientific article published on 21 December 2016

How to remove the spurious resonances from ring polymer molecular dynamics ⬇️

article

Identifying and Tracking Defects in Dynamic Supramolecular Polymers

scientific article published on 10 January 2020

Impact-driven effects in thin-film growth: steering and transient mobility at the Ag(110) surface

scientific article published on 26 June 2006

Incorporating long-range physics in atomic-scale machine learning

scientific article published on 01 November 2019

Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats

scientific article published on 01 March 2020

Iterative Unbiasing of Quasi-Equilibrium Sampling

scientific article published on 05 December 2019

Langevin equation with colored noise for constant-temperature molecular dynamics simulations

scientific article published on 14 January 2009

Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

article published in 2018

Learning Electron Densities in the Condensed Phase

scientific article published on 21 October 2021

Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides

scientific article published on 18 February 2022

Machine learning for the structure-energy-property landscapes of molecular crystals.

scientific article published on 12 December 2017

Machine learning unifies the modeling of materials and molecules.

scientific article published on 13 December 2017

Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution.

scientific article published on April 2017

Modeling the Structural and Thermal Properties of Loaded Metal-Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

scientific article published on 30 April 2019

Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations

scientific article published on 18 October 2018

Nuclear quantum effects and hydrogen bond fluctuations in water

scientific article published on 06 September 2013

Nuclear quantum effects in solids using a colored-noise thermostat

scientific article published on 17 July 2009

Nuclear quantum effects inab initiodynamics: Theory and experiments for lithium imide

scientific article published on 23 November 2010

Origins of structural and electronic transitions in disordered silicon

scientific article published on 06 January 2021

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

scientific article published on 01 July 2020

Quantitative estimate of H abstraction by thermalSiH3on hydrogenatedSi(001)(2×1)

scientific article published on 11 June 2007

Quantum fluctuations and isotope effects in ab initio descriptions of water ⬇️

scientific article published in September 2014

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

scientific article published on 16 January 2020

Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases

scientific article published on 19 August 2019

Ranking the synthesizability of hypothetical zeolites with the sorting hat

scientific article published in 2022

Recognizing Local and Global Structural Motifs At the Atomic Scale.

scientific article published on 3 January 2018

Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond. ⬇️

scientific article published in November 2014

Recursive evaluation and iterative contraction of N-body equivariant features

scientific article published on 01 September 2020

Simulating the ghost: quantum dynamics of the solvated electron

scientific article published on 3 February 2021

Simultaneous measurement of lithium and fluorine momentum in 7LiF.

scientific article published on 21 August 2012

Solid-liquid interface free energy through metadynamics simulations

article

Static disorder and structural correlations in the low-temperature phase of lithium imide

scientific article published on 28 February 2011

The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit

scientific article

The fuzzy quantum proton in the hydrogen chloride hydrates

scientific article published on 14 May 2012

The inefficiency of re-weighted sampling and the curse of system size in high-order path integration

scientific article published in 2011

The role of quantum effects on structural and electronic fluctuations in neat and charged water

scientific article published on 5 November 2014

The δ -thermostat: selective normal-modes excitation by colored-noise Langevin dynamics

scientific article published in May 2010

Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics

scientific article published in 2018

Understanding How Ligand Functionalization Influences CO and N Adsorption in a Sodalite Metal-Organic Framework

scientific article published in 2020

Unsupervised machine learning in atomistic simulations, between predictions and understanding

scientific article published on 01 April 2019

Using sketch-map coordinates to analyze and bias molecular dynamics simulations

scientific article published on 16 March 2012

i-PI: A Python interface for ab initio path integral molecular dynamics simulations ⬇️

article

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