820 citations · 12k across the 115 of their papers we have counts for
11 papers · 1 filter
Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification
Bingqing Cheng, Michele Ceriotti, Gareth A. Tribello
Macroscopic models of nucleation provide powerful tools for understanding activated phase transition processes. These models do not provide atomistic insights and can thus sometime…
Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics
Bingqing Cheng, Christoph Dellago, Michele Ceriotti
Estimating the homogeneous ice nucleation rate from undercooled liquid water is at the same time crucial for understanding many important physical phenomena and technological appli…
Computing the Tolman length for solid-liquid interfaces
Bingqing Cheng, Michele Ceriotti
The curvature dependence of interfacial free energy, which is crucial in quantitatively predicting nucleation kinetics and the stability of bubbles and droplets, can be described i…
Mean-Field Theory of Water-Water Correlations in Electrolyte Solutions
David M. Wilkins, David E. Manolopoulos, Sylvie Roke +1
Long-range ion induced water-water correlations were recently observed in femtosecond elastic second harmonic scattering experiments of electrolyte solutions. To further the qualit…
The Gibbs free energy of homogeneous nucleation: from atomistic nuclei to the planar limit
Bingqing Cheng, Gareth A. Tribello, Michele Ceriotti
In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation model…
The solid-liquid interfacial free energy out of equilibrium
Bingqing Cheng, Gareth A. Tribello, Michele Ceriotti
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This…
Efficient methods and practical guidelines for simulating isotope effects
Michele Ceriotti, Thomas E. Markland
The shift in chemical equilibria due to isotope substitution is often exploited to gain insight into a wide variety of chemical and physical processes. It is a purely quantum mecha…
Efficient stochastic thermostatting of path integral molecular dynamics
Michele Ceriotti, Michele Parrinello, Thomas E. Markland +1
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum mechanical structural and thermodynamic properties of condensed phase systems at…
Efficient multiple time scale molecular dynamics: using colored noise thermostats to stabilize resonances
Joseph A. Morrone, Thomas E. Markland, Michele Ceriotti +1
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time ste…
Nuclear quantum effects in solids using a colored-noise thermostat
Michele Ceriotti, Giovanni Bussi, Michele Parrinello
We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting th…
Langevin equation with colored noise for constant-temperature molecular dynamics simulations
Michele Ceriotti, Giovanni Bussi, Michele Parrinello
We discuss the use of a Langevin equation with a colored (correlated) noise to perform constant-temperature molecular dynamics simulations. Since the equations of motion are linear…