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Promoting transparency and reproducibility in enhanced molecular simulations
We disseminate protocols for enhanced-sampling molecular simulations by disseminating protocols for molecular simulations. Expand
Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations.
Phase change materials are of great interest as active layers in rewritable optical disks and novel electronic nonvolatile memories. These applications rest on a fast and reversible transformationExpand
Proton transfer through the water gossamer
The diffusion of protons through water is understood within the framework of the Grotthuss mechanism, which requires that they undergo structural diffusion in a stepwise manner throughout the waterExpand
Uncovering molecular details of urea crystal growth in the presence of additives.
Controlling the shape of crystals is of great practical relevance in fields like pharmacology and fine chemistry. Here we examine the paradigmatic case of urea which is known to crystallize fromExpand
Insight into the nucleation of urea crystals from the melt
Abstract Obtaining molecular-level information regarding nucleation is an essential step towards a thorough comprehension of crystallization processes. In this work we investigate the nucleation ofExpand
Analyzing and Driving Cluster Formation in Atomistic Simulations.
In this paper a set of computational tools for identifying the phases contained in a system composed of atoms or molecules is introduced. Expand
The excess proton at the air-water interface: The role of instantaneous liquid interfaces.
The magnitude of the pH of the surface of water continues to be a contentious topic in the physical chemistry of aqueous interfaces. Recent theoretical studies have shown little or no preference forExpand
Chemical potential calculations in dense liquids using metadynamics
The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential isExpand
Design of Heterogeneous Chalcogenide Nanostructures with Pressure-Tunable Gaps and without Electronic Trap States.
Heterogeneous nanostructures, such as quantum dots (QDs) embedded in solid matrices or core-shell nanoparticles, are promising platforms for a wide variety of applications, including phosphors withExpand
Molecular-dynamics simulations of urea nucleation from aqueous solution
Significance Nucleation from solution is a ubiquitous process that plays important roles in physics, chemistry, engineering, and material science. Despite its importance, nucleation is far from beingExpand