Mapping coexistence lines via free-energy extrapolation: Application to order-disorder phase transitions of hard-core mixtures

A comparative study of methods to compute the free energy of an ordered assembly by molecular simulation

(2013) Sabry G. Moustafa et al.   JOURNAL OF CHEMICAL PHYSICS

Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation

(2013) Ulf R. Pedersen   JOURNAL OF CHEMICAL PHYSICS

Monte Carlo Simulation Methods for Computing Liquid–Vapor Saturation Properties of Model Systems

(2013) Kaustubh S. Rane et al.   Journal of Chemical Theory and Computation

Phase behavior of binary mixtures of hard convex polyhedra

(2013) Mihir R. Khadilkar et al.   Soft Matter

Effect of quenched size polydispersity on the ordering transitions of hard polyhedral particles

(2012) Umang Agarwal et al.   JOURNAL OF CHEMICAL PHYSICS

Interface-Induced Nucleation, Orientational Alignment and Symmetry Transformations in Nanocube Superlattices

(2012) Joshua J. Choi et al.   NANO LETTERS

Vacancy-stabilized crystalline order in hard cubes

(2012) F. Smallenburg et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Mesophase behaviour of polyhedral particles

(2011) Umang Agarwal et al.   NATURE MATERIALS

Phase behavior of polydisperse spheres: Simulation strategies and an application to the freezing transition

(2010) Nigel B. Wilding et al.   JOURNAL OF CHEMICAL PHYSICS

Solid-liquid coexistence of polydisperse fluids via simulation

(2009) Nigel B. Wilding   JOURNAL OF CHEMICAL PHYSICS

Phase equilibrium of colloidal suspensions with particle size dispersity: A Monte Carlo study

(2009) Marianna Yiannourakou et al.   JOURNAL OF CHEMICAL PHYSICS

Determination of the melting point of hard spheres from direct coexistence simulation methods

(2008) Eva G. Noya et al.   JOURNAL OF CHEMICAL PHYSICS

Phase behavior of colloidal hard perfect tetragonal parallelepipeds

(2008) Bettina S. John et al.   JOURNAL OF CHEMICAL PHYSICS

Determining quasidiabatic coupled electronic state Hamiltonians using derivative couplings: A normal equations based method

(2008) Brian N. Papas et al.   JOURNAL OF CHEMICAL PHYSICS

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

(2008) C Vega et al.   JOURNAL OF PHYSICS-CONDENSED MATTER