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AI technologies are nowadays used in almost every area of research and industry. They automate and accelerate processes, and uncover new, unseen relations in huge datasets. [...]

Force matching (FM) algorithms develop force fields to dramatically extend the time scales of quantum mechanical/molecular mechanics (QM/MM) molecular dynamics (MD) simulations. Here, we present MiMiCPy-FM, an implementation of the generalized QM/MM FM approach for the automated parametrization of biomolecular force fields. [...]

We present a space-time parallel numerical framework for solving the incompressible Navier–Stokes equations using spectral deferred correction (SDC) methods for time integration and finite element methods (FEM) for spatial discretization. Our approach combines parallelism in both space and time to exploit modern high-performance computing architectures efficiently. [...]

Predicting how quickly a fire can grow over surrounding combustible materials is a critical aspect in assessing fire scenarios. A promising approach to this challenge lies in numerical flame spread simulations that are able to predict the heat release rate (HRR) and rate of spread (ROS), based on pyrolysis modelling. [...]

Amyloid beta (Aβ) oligomers are thought to play an important role during development and progression of Alzheimer’s disease (AD). Previously, we determined the Aβ oligomer concentrations in various AD mouse models and in human brain tissues of former AD patients. [...]

Nitrogen-doped hydrogenated nanocrystalline silicon carbide (nc-SiCX:H)(n) emerges as a superior alternative to hydrogenated amorphous silicon (a-Si:H) as the front contact material in silicon heterojunction (SHJ) solar cells. Its enhanced transparency, significantly reduces parasitic absorption in the front contact layers leading to an increased current generation in solar cells. [...]