The PaStiX (Parallel Sparse matriX package) is a open-source scientific library that provides a high performance parallel solver for very large sparse linear systems based on direct methods. Numerical ...

This work presents a variant of an electrostatic embedding scheme that allows the embedding of arbitrary machine learned potentials trained on molecular systems in vacuo. The scheme is based on ...

Given the remarkable developments in synthetic control over chemical and physical properties of colloidal particles, it is interesting to see how stochastic thermodynamics studies may be performed ...

In most applications, functional materials operate at finite temperatures and are in contact with a reservoir of atoms or molecules (gas, liquid, or solid). In order to understand the properties of ...

Static Headspace sampling is typically used for the determination of volatile and semi-volatile analytes in liquids and, more rarely, solid matrices. Application examples include the analysis of ...