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 …

It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …

The development of van der Waals density functional approximations (vdW-DFAs) has
gained considerable interest over the past decade. While in a strictest sense, energy …

The performance of the most recent density functionals is assessed for charge-transfer (CT)
excitations using comprehensive intra-and intermolecular CT benchmark sets with high …

Following the work on spin-component and spin-opposite scaled (SCS/SOS) global double
hybrids for singlet–singlet excitations by Schwabe and Goerigk [J. Chem. Theory Comput …

A meta-generalized gradient approximation, range-separated double hybrid (DH) density
functional with VV10 non-local correlation is presented. The final 14-parameter functional …

A new database of transition metal reaction barrier heights (MOBH35) is presented.
Benchmark energies (forward and reverse barriers and reaction energy) are calculated …

In this Letter we report the error analysis of 59 exchange-correlation functionals in
evaluating the structural parameters of small-and medium-sized organic molecules. From …

Density functional theory (DFT) has been extensively benchmarked for energetic properties;
however, less attention has been given to equilibrium structures and the effect of using a …

A widespread belief persists that the Boys–Bernardi function counterpoise (CP) procedure
“overcorrects” supramolecular interaction energies for the effects of basis-set superposition …