Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

In this review, a self-contained (although brief) introduction to electronic structure
calculations for single molecule magnet (SMM) properties is provided in conjunction with …

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 mixed-valence (MV) systems essentially identical, more or less electronically coupled,
redox centres are brought into formally different oxidation states by removal or addition of an …

This article reviews recent progress in the design and theoretical investigation of molecular
implementations of quantum-dot cellular automata (QCA) for field-coupled nanocomputing …

A promising route to tailoring the electronic properties of quantum materials and devices
rests on the idea of orbital engineering in multilayered oxide heterostructures. Here we show …

The conformational energy landscape and the associated electronic structure and
spectroscopic properties (UV/Vis/near‐infrared (NIR) and IR) of three formally d5/d6 mixed …

Recent evolutions, essentially in the last 15 years, are reviewed in the field of molecular
mixed‐valent compounds and their properties. The considered systems are of the type Mn …

The computation of the electronic g tensor by two multireference methods is presented and
applied to a selection of molecules including CN, BO, AlO, GaO, InO, ZnH, ZnF, O2, H2O+ …

In biology, high valent oxo–iron (IV) species have been shown to be pivotal intermediates for
functionalization of C–H bonds in the catalytic cycles of a range of O2-activating iron …