London dispersion forces are the weakest component of Van der Waals interactions. They
arise from attractions between instantaneously induced dipoles on neighbouring atoms …

In the past decade, the random phase approximation (RPA) has emerged as a promising
post-Kohn–Sham method to treat electron correlation in molecules, surfaces, and solids. In …

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has
become the most popular electronic structure method in computational physics and …

Copper oxide clusters synthesized via atomic layer deposition on the nodes of the metal–
organic framework (MOF) NU-1000 are active for oxidation of methane to methanol under …

Density functional theory (DFT) is an incredible success story. The low computational cost,
combined with useful (but not yet chemical) accuracy, has made DFT a standard technique …

We have investigated the performance of eight popular density functionals, four of which are
“standard” functionals not including dispersion (B3LYP, BP86, PBE, and TPSS) and four of …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

Some metal–organic frameworks (MOFs) incorporate nodes that are metal oxide clusters
such as Zr6O8. Vacancies on the node surfaces, accidental or by design, act as catalytic …

Molybdenum (VI) oxide was deposited on the Zr6 node of the mesoporous metal–organic
framework NU-1000 via condensed-phase deposition where the MOF is simply submerged …

Density functional theory investigations have elucidated the mechanism and origins of meta-
regioselectivity of Pd (II)-catalyzed C–H olefinations of toluene derivatives that employ a …