One of the central paradigms in materials science is that data-driven methods will decrease
the time needed to develop optimal solutions. In other words, the time required to go from …

Variational Quantum Eigensolvers (VQEs) represent a promising approach to computing
molecular ground states and energies on modern quantum computers. These approaches …

Organic light-emitting diodes are constantly developed technologically. An advantageous
strategy for efficient work of the devices is the design of emitters exhibiting thermally …

Deep learning (DL) can be a useful approach to molecular applications such as the organic
light‐emitting diode (OLED) development via high‐throughput virtual screening. Various …

The discovery of new compounds and materials has a fundamental impact on industrial and
economic development. The discovery process is increasingly supported by computational …

Electronic structure simulations allow researchers to compute fundamental properties of
materials without the need for experimentation. As such, they routinely aid in propelling …

In areas such as transportation, finance, logistics or engineering, the availability of
unprecedented computational resources, vast datasets, and novel algorithms is opening …

Throughout human history, every age and every culture has perhaps been best defined by
the materials they used. Prehistoric humans carved tools out of bone and wood and used …