Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

Metal-metal bonding interactions can engender outstanding magnetic properties in bulk
materials and molecules, and examples abound for the transition metals. Extending this …

Single-molecule magnets (SMMs) containing only one metal center may represent the lower
size limit for molecule-based magnetic information storage materials. Their current drawback …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …

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 …

Atomic radii are not precisely defined but are nevertheless widely used parameters in
modeling and understanding molecular structure and interactions. The van der Waals radii …

The quantum computation of electronic energies can break the curse of dimensionality that
plagues many-particle quantum mechanics. It is for this reason that a universal quantum …

“Traces the history of abolition from the 1600s to the 1860s... a valuable addition to our
understanding of the role of race and racism in America.”—Florida Courier Received …