BACKGROUND Catalysis has had a transformative impact on society, playing a crucial role
in the production of modern materials, medicines, fuels, and chemicals. Precious metals …

Chemical compound space (CCS), the set of all theoretically conceivable combinations of
chemical elements and (meta-) stable geometries that make up matter, is colossal. The first …

Big data and artificial intelligence has revolutionized science in almost every field–from
economics to physics. In the area of materials science and computational heterogeneous …

Catalyst discovery is increasingly relying on computational chemistry, and many of the
computational tools are currently being automated. The state of this automation and the …

In silico catalyst design is a grand challenge of chemistry. Traditional computational
approaches have been limited by the need to compute properties for an intractably large …

The process employed to discover new materials for specific applications typically utilizes
screening of large compound libraries. In this approach, the performance of a compound is …

Metal–organic frameworks (MOFs) are exciting materials due to their extensive applicability
in a multitude of modern technological fields. Their most prominent characteristic and …

Molecular dynamics (MD) simulations allow insights into complex processes, but accurate
MD simulations require costly quantum-mechanical calculations. For larger systems, efficient …

Catalytic processes are crucially important for many practical chemical applications.
Heterogeneous catalysts are especially appealing because of their high stability and the …

Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological
processes. Accurate MD simulations require computationally demanding quantum …