The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

The recently proposed r 2 SCAN meta-generalized-gradient approximation (mGGA) of
Furness and co-workers is used to construct an efficient composite electronic-structure …

We have investigated the interactions between a 5-aminolevulinic acid (ALA) drug and ZnO
nanostructures including ZnO monolayers and ZnO nanotubes (ZnONTs) using density …

We present an extension of the DFT-D4 model [J. Chem. Phys., 2019, 150, 154122] for
periodic systems. The main new ingredients are additional reference polarizabilities for …

The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …

Dispersion‐corrected density functional theory calculations (DFT‐D3) were performed for
the adsorption of CO on MgO and C2H2 on NaCl surfaces. An extension of our non …

We assessed the accuracy of the four members of the M06 family of functionals (M06-L,
M06, M06-2X, and M06-HF) for the prediction of electronic excitation energies of main-group …

We present benchmark relative energetics in the catalytic cycle of a model system for
Grubbs second-generation olefin metathesis catalysts. The benchmark data were …

Knowledge of chemical reaction mechanisms can facilitate catalyst optimization, but
extracting that knowledge from a complex system is often challenging. Here, we present a …