Metadynamics studies of crystal nucleation

Insight into the nucleation of urea crystals from the melt

(2015) Federico Giberti et al.   CHEMICAL ENGINEERING SCIENCE

A Time-Independent Free Energy Estimator for Metadynamics

(2014) Pratyush Tiwary et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Well-Tempered Metadynamics Converges Asymptotically

(2014) James F. Dama et al.   PHYSICAL REVIEW LETTERS

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

1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from metadynamics

(2014) Matteo Salvalaglio et al.   Acta Crystallographica Section C-Structural Chemistry

Controlling and Predicting Crystal Shapes: The Case of Urea

(2013) Matteo Salvalaglio et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

Molecular Level Insights on the Liquid–Solid Transition of Large Organics by Biased Monte Carlo Simulations

(2013) Angelo Gavezzotti   CRYSTAL GROWTH & DESIGN

Thermodynamical Description of a Quasi-First-Order Phase Transition from the Well-Tempered Ensemble

(2013) Omar Valsson et al.   Journal of Chemical Theory and Computation

Transient Polymorphism in NaCl

(2013) Federico Giberti et al.   Journal of Chemical Theory and Computation

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations

(2013) Gabriele C. Sosso et al.   Journal of Physical Chemistry Letters

Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Polyethylene

(2013) Peng Yi et al.   MACROMOLECULES

From Metadynamics to Dynamics

(2013) Pratyush Tiwary et al.   PHYSICAL REVIEW LETTERS

Ice nucleation at the nanoscale probes no man’s land of water

(2013) Tianshu Li et al.   Nature Communications

Homogeneous Nucleation of Methane Hydrates: Unrealistic under Realistic Conditions

(2012) Brandon C. Knott et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Uncovering Molecular Details of Urea Crystal Growth in the Presence of Additives

(2012) Matteo Salvalaglio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nucleus in a droplet

(2012) Peter G. Vekilov   NATURE MATERIALS

Heterogeneous nucleation of organic crystals mediated by single-molecule templates

(2012) Koji Harano et al.   NATURE MATERIALS

Neural network interatomic potential for the phase change material GeTe

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation

(2011) Jamshed Anwar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Can a computer crystallize a liquid? Molecular simulation of continuous trajectories from liquid to crystalline n-hexane

(2011) Angelo Gavezzotti   CRYSTENGCOMM

Sampling the structure of calcium carbonate nanoparticles with metadynamics

(2011) D. Quigley et al.   JOURNAL OF CHEMICAL PHYSICS

A general set of order parameters for molecular crystals

(2011) Erik E. Santiso et al.   JOURNAL OF CHEMICAL PHYSICS

Computer Simulations of Homogeneous Nucleation of Benzene from the Melt

(2011) Manas Shah et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural transformation in supercooled water controls the crystallization rate of ice

(2011) Emily B. Moore et al.   NATURE

Homogeneous ice nucleation from supercooled water

(2011) Tianshu Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Role of the Prestructured Surface Cloud in Crystal Nucleation

(2011) Wolfgang Lechner et al.   PHYSICAL REVIEW LETTERS

Structural Control of Crystal Nuclei by an Eggshell Protein

(2010) Colin L. Freeman et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Direct Observation of Nucleation and Growth in Amyloid Self-Assembly

(2010) Yan Liang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate

(2010) Paolo Raiteri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solid-liquid interface free energy through metadynamics simulations

(2010) Stefano Angioletti-Uberti et al.   PHYSICAL REVIEW B

Enhanced Sampling in the Well-Tempered Ensemble

(2010) M. Bonomi et al.   PHYSICAL REVIEW LETTERS

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

Competing nucleation pathways in a mixture of oppositely charged colloids: Out-of-equilibrium nucleation revisited

(2009) Baron Peters   JOURNAL OF CHEMICAL PHYSICS

Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics

(2009) M. Bonomi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Molecular Dynamics Study of the Early Stages of Calcium Carbonate Growth

(2009) Gareth A. Tribello et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Forward flux sampling for rare event simulations

(2009) Rosalind J Allen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization

(2008) D. Quigley et al.   JOURNAL OF CHEMICAL PHYSICS

Metadynamics simulations of ice nucleation and growth

(2008) D. Quigley 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

Amorphous calcium carbonate biomineralization in the earthworm’s calciferous gland: Pathways to the formation of crystalline phases

(2008) L. Gago-Duport et al.   JOURNAL OF STRUCTURAL BIOLOGY

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS