about
A self-learning algorithm for biased molecular dynamics.The fuzzy quantum proton in the hydrogen chloride hydrates.From the Cover: Simplifying the representation of complex free-energy landscapes using sketch-map.Using sketch-map coordinates to analyze and bias molecular dynamics simulationsNuclear quantum effects and hydrogen bond fluctuations in water.Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution.Efficient stochastic thermostatting of path integral molecular dynamics.Demonstrating the Transferability and the Descriptive Power of Sketch-Map.Quantum fluctuations and isotope effects in ab initio descriptions of water.Machine learning unifies the modeling of materials and molecules.Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond.Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.The role of quantum effects on structural and electronic fluctuations in neat and charged water.Recognizing Local and Global Structural Motifs At the Atomic Scale.Simultaneous measurement of lithium and fluorine momentum in 7LiF.The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit.Bridging the gap between atomistic and macroscopic models of homogeneous nucleation.Langevin equation with colored noise for constant-temperature molecular dynamics simulations.Accelerated path integral methods for atomistic simulations at ultra-low temperatures.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.Evaluating functions of positive-definite matrices using colored-noise thermostats.Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei.Accelerating the convergence of path integral dynamics with a generalized Langevin equation.Nuclear quantum effects in solids using a colored-noise thermostat.Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation.Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature.Efficient methods and practical guidelines for simulating isotope effects.Direct path integral estimators for isotope fractionation ratios.Machine learning for the structure-energy-property landscapes of molecular crystals.Solid-liquid interface free energy through metadynamics simulationsConjugate gradient heat bath for ill-conditioned actionsChemical shifts in molecular solids by machine learningLarge-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure PredictionAutomatic selection of atomic fingerprints and reference configurations for machine-learning potentialsComparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansionsAnisotropy of the Proton Momentum Distribution in WaterFast-forward Langevin dynamics with momentum flipsAnalyzing Fluxional Molecules Using DORIApproximating Matsubara dynamics using the planetary model: Tests on liquid water and iceAb initio modelling of the early stages of precipitation in Al-6000 alloys
P50
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P50
description
researcher
@en
wetenschapper
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հետազոտող
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name
Michele Ceriotti
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Michele Ceriotti
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Michele Ceriotti
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Michele Ceriotti
@nl
Michele Ceriotti
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type
label
Michele Ceriotti
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Michele Ceriotti
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Michele Ceriotti
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Michele Ceriotti
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Michele Ceriotti
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prefLabel
Michele Ceriotti
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Michele Ceriotti
@en
Michele Ceriotti
@es
Michele Ceriotti
@nl
Michele Ceriotti
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P106
P1153
23088470100
P31
P496
0000-0003-2571-2832