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 …

It is known that the Kohn–Sham eigenvalues do not characterize experimental excitation
energies directly, and the band gap of a semiconductor is typically underestimated by local …

Translation of chirality and asymmetry across structural motifs and length scales plays a
fundamental role in nature, enabling unique functionalities in contexts ranging from …

Incorporating chiral organic molecules into organic/inorganic hybrid 2D metal-halide
perovskites results in a novel family of chiral hybrid semiconductors with unique spin …

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

We have used ab initio molecular dynamics (AIMD) to characterize water properties using
two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M …

Delocalization (or charge-transfer) error is one of the scarce but spectacular failures of
density-functional theory. It is particularly apparent in extensively delocalized molecules …

Large benchmark sets like GMTKN55 [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19,
32184] let us analyse the performance of density functional theory over a diverse range of …

Computational methods used for predicting the crystal structures of organic compounds are
mature enough to be routinely used with many rigid and semi-rigid organic molecules. The …

Approximate density functional theory (DFT) suffers from many-electron self-interaction error,
otherwise known as delocalization error, that may be diagnosed and then corrected through …