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List of works by Michele Ceriotti

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Efficient stochastic thermostatting of path integral molecular dynamics

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

scientific article
A self-learning algorithm for biased molecular dynamics

scientific article published on 27 September 2010
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
Machine learning unifies the modeling of materials and molecules.

scientific article published on 13 December 2017
Colored-Noise Thermostats à la Carte

scientific article published on 13 April 2010
Using sketch-map coordinates to analyze and bias molecular dynamics simulations

scientific article published on 16 March 2012
Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei

scientific article published on September 7, 2012
i-PI: A Python interface for ab initio path integral molecular dynamics simulations

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

scientific article published on 14 January 2009
Accelerating the convergence of path integral dynamics with a generalized Langevin equation

scientific article published in February 2011
How to remove the spurious resonances from ring polymer molecular dynamics

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

scientific article published on September 14, 2014
Demonstrating the Transferability and the Descriptive Power of Sketch-Map

scientific article published on 22 February 2013
Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances

scientific article published on 7 January 2011
Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials

scientific article published on 28 June 2018
Solid-liquid interface free energy through metadynamics simulations

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

scientific article published on 5 November 2014
Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase

scientific article published in November 2014
Efficient methods and practical guidelines for simulating isotope effects

scientific article published on January 7, 2013
Chemical shifts in molecular solids by machine learning

scientific article published in Nature Communications
Direct Measurement of Competing Quantum Effects on the Kinetic Energy of Heavy Water upon Melting

scientific article published in 2013
Machine learning for the structure-energy-property landscapes of molecular crystals.

scientific article published on 12 December 2017
The fuzzy quantum proton in the hydrogen chloride hydrates

scientific article published on 14 May 2012
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
Nuclear quantum effects inab initiodynamics: Theory and experiments for lithium imide

scientific article published on 23 November 2010
The inefficiency of re-weighted sampling and the curse of system size in high-order path integration

scientific article published in 2011
An efficient and accurate decomposition of the Fermi operator

scientific article published on 14 July 2008
Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond

scientific article published in November 2014
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
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
Atom-density representations for machine learning

scientific article published on 01 April 2019
Accurate molecular polarizabilities with coupled cluster theory and machine learning

scientific article published on 07 February 2019
High order path integrals made easy

scientific article published on 21 December 2016
Accelerated path integral methods for atomistic simulations at ultra-low temperatures

scientific article published in August 2016
Barely porous organic cages for hydrogen isotope separation

scientific article published on 01 November 2019
Quantitative estimate of H abstraction by thermalSiH3on hydrogenatedSi(001)(2×1)

scientific article published on 11 June 2007
Chemiscope: interactive structure-property explorer for materials and molecules

scientific article published on 01 July 2020
Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

article published in 2018
Ab initio thermodynamics of liquid and solid water

scientific article published on 04 January 2019
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
Electron density learning of non-covalent systems

scientific article published on 09 September 2019
Analyzing Fluxional Molecules Using DORI

scientific article published on 23 March 2018
Ab initiostudy of the vibrational properties of crystallineTeO2: Theα,β, andγphases

scientific article published on 28 March 2006
The δ -thermostat: selective normal-modes excitation by colored-noise Langevin dynamics

scientific article published in May 2010
Direct path integral estimators for isotope fractionation ratios

scientific article published on December 28, 2014
Recognizing Local and Global Structural Motifs At the Atomic Scale.

scientific article published on 3 January 2018
Effects of High Angular Momentum on the Unimolecular Dissociation of CD2CD2OH: Theory and Comparisons with Experiment

scientific article published on 14 October 2013
Unsupervised machine learning in atomistic simulations, between predictions and understanding

scientific article published on 01 April 2019

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