Molecular-dynamics simulations of urea nucleation from aqueous solution

Insight into the nucleation of urea crystals from the melt

(2015) Federico Giberti et al.   CHEMICAL ENGINEERING SCIENCE

Assessing the Reliability of the Dynamics Reconstructed from Metadynamics

(2014) Matteo Salvalaglio et al.   Journal of Chemical Theory and Computation

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

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

Nucleation of Organic Crystals-A Molecular Perspective

(2013) Roger J. Davey et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Transient Polymorphism in NaCl

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

Comments on the thermodynamic analysis of nucleation in confined space

(2013) Jürn W.P. Schmelzer et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

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

From Metadynamics to Dynamics

(2013) Pratyush Tiwary et al.   PHYSICAL REVIEW LETTERS

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

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

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

Communication: Bubbles, crystals, and laser-induced nucleation

(2011) Brandon C. Knott et al.   JOURNAL OF CHEMICAL PHYSICS

A simulation test of the optical Kerr mechanism for laser-induced nucleation

(2011) Brandon C. Knott 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

An improved generalized AMBER force field (GAFF) for urea

(2010) Gül Altınbaş Özpınar et al.   JOURNAL OF MOLECULAR MODELING

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

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

Reaching One Single and Stable Critical Cluster through Finite-Sized Systems

(2009) Romain Grossier et al.   CRYSTAL GROWTH & DESIGN

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

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

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS