Controlling crystallization and its absence: proteins, colloids and patchy models

JPK Doye, AA Louis, IC Lin, LR Allen… - Physical Chemistry …, 2007 - pubs.rsc.org
The ability to control the crystallization behaviour (including its absence) of particles, be they
biomolecules such as globular proteins, inorganic colloids, nanoparticles, or metal atoms in …

Theory and simulation of ligand functionalized nanoparticles–a pedagogical overview

T Vo - Soft Matter, 2024 - pubs.rsc.org
Synthesizing reconfigurable nanoscale synthons with predictive control over shape, size,
and interparticle interactions is a holy grail for bottom-up self-assembly. Grand challenges in …

Identification of structure in condensed matter with the topological cluster classification

A Malins, SR Williams, J Eggers… - The Journal of chemical …, 2013 - pubs.aip.org
We describe the topological cluster classification (TCC) algorithm. The TCC detects local
structures with bond topologies similar to isolated clusters which minimise the potential …

Ground-state clusters for short-range attractive and long-range repulsive potentials

S Mossa, F Sciortino, P Tartaglia, E Zaccarelli - Langmuir, 2004 - ACS Publications
We report calculations of the ground-state energies and geometries for clusters of different
sizes (up to 80 particles), where individual particles interact simultaneously via a short …

Particle dynamics and the development of string-like motion in a simulated monoatomic supercooled liquid

Y Gebremichael, M Vogel, SC Glotzer - The Journal of chemical …, 2004 - pubs.aip.org
The microscopic details of local particle dynamics is studied in a glass-forming one
component supercooled liquid modeled by a Dzugutov potential developed for simple …

Entropic effects on the structure of Lennard-Jones clusters

JPK Doye, F Calvo - The Journal of chemical physics, 2002 - pubs.aip.org
We examine in detail the causes of the structural transitions that occur for those small
Lennard-Jones clusters that have a nonicosahedral global minima. Based on the principles …

Decoupling of Diffusion from Structural Relaxation and Spatial Heterogeneity<? format?> in a Supercooled Simple Liquid

M Dzugutov, SI Simdyankin, FHM Zetterling - Physical review letters, 2002 - APS
We report a molecular dynamics simulation of a simple monatomic glass-forming liquid. It is
shown that transition to deeper minima in the energy landscape under supercooling results …

The favoured cluster structures of model glass formers

JPK Doye, DJ Wales, FHM Zetterling… - ar** the magic numbers in binary Lennard-Jones clusters
JPK Doye, L Meyer - Physical review letters, 2005 - APS
Using a global optimization approach that directly searches for the composition of greatest
stability, we have been able to find the particularly stable structures for binary Lennard …

Nature and interrelations of fast dynamic properties in a coarse-grained glass-forming polymer melt

DS Simmons, JF Douglas - Soft Matter, 2011 - pubs.rsc.org
Recent experimental studies have demonstrated that the dynamics of glass-forming liquids
on fast picosecond timescales are directly relevant to develo** effective formulations for …