Nucleation is the initial step in the formation of crystalline materials from solutions. Various
factors, such as environmental conditions, composition, and external fields, can influence its …

With the advent of faster computer processors and especially graphics processing units
(GPUs) over the last few decades, the use of data-intensive machine learning (ML) and …

Crystal nucleation is relevant across the domains of fundamental and applied sciences.
However, in many cases, its mechanism remains unclear due to a lack of temporal or spatial …

The nucleation of protein condensates is a concentration-driven process of assembly. When
modeled in the canonical ensemble, condensation is affected by finite-size effects. Here, we …

Understanding nucleation from aqueous solutions is of fundamental importance in a
multitude of fields, ranging from materials science to biophysics. The complex solvent …

Molecule-and particle-based simulations provide the tools to test, in microscopic detail, the
validity of classical nucleation theory. In this endeavor, determining nucleation mechanisms …

Heterogeneous crystal nucleation is the dominant mechanism of crystallization in most
systems, yet its underlying physics remains an enigma. While emergent interfacial crystalline …

We present the coupling of two frameworks—the pseudo-open boundary simulation method
known as constant potential molecular dynamics simulations (CμMD), combined with …

The extent of ion pairing in solution is an important phenomenon to rationalize transport and
thermodynamic properties of electrolytes. A fundamental measure of this pairing is the …

A workflow for the digital design of crystallization processes starting from the chemical
structure of the active pharmaceutical ingredient (API) is a multistep, multidisciplinary …