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 …

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 …

Based on thermodynamic integration, we introduce atoms in molecules (AIM) using the
orbital-free framework of alchemical perturbation density functional theory (APDFT). Within …

The expense of quantum chemistry calculations significantly hinders the search for novel
catalysts. Here, we provide a tutorial for using an easy and highly cost‐efficient calculation …

Doping compounds can be considered a perturbation to the nuclear charges in a molecular
Hamiltonian. Expansions of this perturbation in a Taylor series, ie, quantum alchemy, have …

We assess the applicability of alchemical perturbation density functional theory (APDFT) for
quickly and accurately estimating deprotonation energies. We have considered all possible …

Alchemical perturbation density functional theory (APDFT) has promise for enabling
computational screening of hypothetical catalyst sites. Here, we analyze errors in first order …

Alchemical perturbation density functional theory has been shown to be an efficient and
computationally inexpensive way to explore chemical compound space. We investigate …

We propose the relaxation of geometries throughout chemical compound space using
alchemical perturbation density functional theory (APDFT). APDFT refers to perturbation …

Due to the sheer size of chemical and materials space, high-throughput computational
screening thereof will require the development of new computational methods that are …