How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation

How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of heterogeneous ice nucleation

(2021) Sarwar Hussain et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Nanoscale Interfacial Proximity in Contact Freezing in Water

(2021) Sarwar Hussain et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The seven deadly sins: When computing crystal nucleation rates, the devil is in the details

(2021) Katarina E. Blow et al.   JOURNAL OF CHEMICAL PHYSICS

Studying rare events using forward-flux sampling: Recent breakthroughs and future outlook

(2020) Sarwar Hussain et al.   JOURNAL OF CHEMICAL PHYSICS

Forward-flux sampling with jumpy order parameters

(2018) Amir Haji-Akbari   JOURNAL OF CHEMICAL PHYSICS

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

(2018) Seyed Hossein Jamali et al.   Journal of Chemical Theory and Computation

Modelling nucleation from solution with the string method in the osmotic ensemble

(2018) Chengxiang Liu et al.   MOLECULAR PHYSICS

Perspective: Surface freezing in water: A nexus of experiments and simulations

(2017) Amir Haji-Akbari et al.   JOURNAL OF CHEMICAL PHYSICS

Role of stacking disorder in ice nucleation

(2017) Laura Lupi et al.   NATURE

Computational investigation of surface freezing in a molecular model of water

(2017) Amir Haji-Akbari et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

(2016) Gabriele C. Sosso et al.   CHEMICAL REVIEWS

Pre-ordering of interfacial water in the pathway of heterogeneous ice nucleation does not lead to a two-step crystallization mechanism

(2016) Laura Lupi et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulations of the Influence of Drop Size and Surface Potential on the Contact Angle of Ionic-Liquid Droplets

(2016) Ryan Burt et al.   Journal of Physical Chemistry C

Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite

(2016) Gabriele C. Sosso et al.   Journal of Physical Chemistry Letters

Computational investigation of structure, dynamics and nucleation kinetics of a family of modified Stillinger–Weber model fluids in bulk and free-standing thin films

(2016) Melisa M. Gianetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity

(2015) Stephen J. Cox et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers

(2015) Stephen J. Cox et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion in bulk liquids: finite-size effects in anisotropic systems

(2015) Alexandru Botan et al.   MOLECULAR PHYSICS

Massively parallel molecular dynamics simulation of formation of ice-crystallite precursors in supercooled water: Incipient-nucleation behavior and role of system size

(2015) Niall J. English et al.   PHYSICAL REVIEW E

Finite-Size Effects on Liquid-Solid Phase Coexistence and the Estimation of Crystal Nucleation Barriers

(2015) Antonia Statt et al.   PHYSICAL REVIEW LETTERS

Direct calculation of ice homogeneous nucleation rate for a molecular model of water

(2015) Amir Haji-Akbari et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Identification of Clathrate Hydrates, Hexagonal Ice, Cubic Ice, and Liquid Water in Simulations: the CHILL+ Algorithm

(2014) Andrew H. Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Suppression of sub-surface freezing in free-standing thin films of a coarse-grained model of water

(2014) Amir Haji-Akbari et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular-dynamics simulations of urea nucleation from aqueous solution

(2014) Matteo Salvalaglio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals

(2013) Stephen J. Cox et al.   FARADAY DISCUSSIONS

Homogeneous Ice Nucleation at Moderate Supercooling from Molecular Simulation

(2013) E. Sanz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermodynamics and kinetics of bubble nucleation: Simulation methodology

(2012) Stacey L. Meadley et al.   JOURNAL OF CHEMICAL PHYSICS

Predictive Self-Assembly of Polyhedra into Complex Structures

(2012) P. F. Damasceno et al.   SCIENCE

A molecular dynamics study of water nucleation using the TIP4P/2005 model

(2011) Alejandro Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

A parameter-free prediction of simulated crystal nucleation times in the Lennard-Jones system: From the steady-state nucleation to the transient time regime

(2010) Lu Jian Peng et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of Surface Pollution on Homogeneous Ice Nucleation: A Molecular Dynamics Study

(2010) Eva Pluhařová et al.   Journal of Physical Chemistry C

VORO++: A three-dimensional Voronoi cell library in C++

(2009) Chris H. Rycroft   CHAOS

Calculation of the surface tension from Monte Carlo simulations: Does the model impact on the finite-size effects?

(2009) F. Biscay et al.   JOURNAL OF CHEMICAL PHYSICS

Disordered, quasicrystalline and crystalline phases of densely packed tetrahedra

(2009) Amir Haji-Akbari et al.   NATURE

Accurate determination of crystal structures based on averaged local bond order parameters

(2008) Wolfgang Lechner et al.   JOURNAL OF CHEMICAL PHYSICS

Water Modeled As an Intermediate Element between Carbon and Silicon†

(2008) Valeria Molinero et al.   JOURNAL OF PHYSICAL CHEMISTRY B