Solubility curves and nucleation rates from molecular dynamics for polymorph prediction – moving beyond lattice energy minimization

Seeding approach to crystal nucleation

(2016) Jorge R. Espinosa et al.   JOURNAL OF CHEMICAL PHYSICS

Insight into the nucleation of urea crystals from the melt

(2015) Federico Giberti et al.   CHEMICAL ENGINEERING SCIENCE

Crystal structure prediction from first principles: The crystal structures of glycine

(2015) Albert M. Lund et al.   CHEMICAL PHYSICS LETTERS

Nanocrystal formation and polymorphism of glycine

(2015) Xiaochuan Yang et al.   CRYSTENGCOMM

High-resolution insights into the early stages of silver nucleation and growth

(2015) Cornelia M. Völkle et al.   FARADAY DISCUSSIONS

Effect of mixing, concentration and temperature on the formation of mesostructured solutions and their role in the nucleation of dl-valine crystals

(2015) Anna Jawor-Baczynska et al.   FARADAY DISCUSSIONS

On the question of two-step nucleation in protein crystallization

(2015) Andrea Sauter et al.   FARADAY DISCUSSIONS

Competition between ices Ih and Ic in homogeneous water freezing

(2015) Alberto Zaragoza et al.   JOURNAL OF CHEMICAL PHYSICS

A general method for molecular modeling of nucleation from the melt

(2015) Erik E. Santiso et al.   JOURNAL OF CHEMICAL PHYSICS

Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates

(2015) Nils E. R. Zimmermann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-resolution insights into the early stages of silver nucleation and growth

(2015) Cornelia M. Völkle et al.   FARADAY DISCUSSIONS

Effect of mixing, concentration and temperature on the formation of mesostructured solutions and their role in the nucleation of dl-valine crystals

(2015) Anna Jawor-Baczynska et al.   FARADAY DISCUSSIONS

On the question of two-step nucleation in protein crystallization

(2015) Andrea Sauter et al.   FARADAY DISCUSSIONS

Active Polymorphic Feedback Control of Crystallization Processes Using a Combined Raman and ATR-UV/Vis Spectroscopy Approach

(2014) E. Simone et al.   CRYSTAL GROWTH & DESIGN

The mold integration method for the calculation of the crystal-fluid interfacial free energy from simulations

(2014) J. R. Espinosa et al.   JOURNAL OF CHEMICAL PHYSICS

Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations

(2014) Marco Lauricella et al.   Journal of Physical Chemistry C

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

Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

(2013) Noa Marom et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Predicting crystal structures of organic compounds

(2013) Sarah L. Price   CHEMICAL SOCIETY REVIEWS

Homogeneous Ice Nucleation at Moderate Supercooling from Molecular Simulation

(2013) E. Sanz 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

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

(2011) David A. Bardwell et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

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

(2011) Angelo Gavezzotti   CRYSTENGCOMM

Investigation of the riddle of sulfathiazole polymorphism

(2011) Mohd R. Abu Bakar et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Polymorph specific RMSD local order parameters for molecular crystals and nuclei: α-, β-, and γ-glycine

(2011) Nathan Duff 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

Homogeneous ice nucleation from supercooled water

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

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling, and forward flux sampling: A comparison of simulation techniques

(2010) L. Filion et al.   JOURNAL OF CHEMICAL PHYSICS

Graphite-diamond phase coexistence study employing a neural-network mapping of theab initiopotential energy surface

(2010) Rustam Z. Khaliullin et al.   PHYSICAL REVIEW B

Estimating diffusivity along a reaction coordinate in the high friction limit: Insights on pulse times in laser-induced nucleation

(2009) Brandon C. Knott et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulations of glycine crystal-solution interface

(2009) Soumik Banerjee et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) Baron Peters   JOURNAL OF CHEMICAL PHYSICS

Seeded Batch Cooling Crystallization with Temperature Cycling for the Control of Size Uniformity and Polymorphic Purity of Sulfathiazole Crystals

(2009) Mohd R. Abu Bakar et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Glycine Polymorphism in Nanoscale Crystallization Chambers

(2008) Benjamin D. Hamilton et al.   CRYSTAL GROWTH & DESIGN

Solubility of Form α and Form γ of Glycine in Aqueous Solutions

(2008) Xia Yang et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Nucleation and polymorph selection in a model colloidal fluid

(2008) Andrea Robben Browning et al.   PHYSICAL REVIEW E