In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …

Dipole moments are a simple, global measure of the accuracy of the electron density of a
polar molecule. Dipole moments also affect the interactions of a molecule with other …

Static polarizabilities are the first response of the electron density to electric fields, and are
therefore important for predicting intermolecular and molecule-field interactions. They also …

We argue that any general mathematical measure of density error, no matter how
reasonable, is too arbitrary to be of universal use. However, the energy functional itself …

With the objective of analyzing which kind of reference data is appropriate for benchmarking
quantum chemical approaches for transition metal compounds, we present the following,(a) …

Layered lithium intercalating transition metal oxides are promising cathode materials for Li-
ion batteries. Here, we scrutinize the recently developed strongly constrained and …

A major challenge for density functional theory (DFT) is its failure to treat static correlation,
yielding errors in predicted charges, band gaps, van der Waals forces, and reaction barriers …

The need for accurate calculations on atoms and diatomic molecules is motivated by the
opportunities and challenges of such studies. The most commonly used approach for all …