Having served as a playground for fundamental studies on the physics of d and f electrons
for almost a century, magnetic molecules are now becoming increasingly important for …

The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

block2 is an open source framework to implement and perform density matrix
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …

Actinide-ligand bonds with high multiplicities remain poorly understood. Decades ago, an
effect known as 6p pushing from below (PFB) was proposed to enhance actinide covalency …

Numerous reports claim that quantum advantage, which should emerge as a direct
consequence of the advent of quantum computers, will herald a new era of chemical …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Revealing the origins of kinetic selectivity is one of the premier tasks of applied theoretical
organic chemistry, and for many reactions, doing so involves comparing competing …

High-intensity femtosecond pulses from an X-ray free-electron laser enable pump–probe
experiments for the investigation of electronic and nuclear changes during light-induced …

In this review, we discuss the recent progress in developing geminal-based theories for
challenging problems in quantum chemistry. Specifically, we focus on the antisymmetrized …