Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …

The workhorse method of computational materials science is undeniably the density
functional theory (DFT) in the Kohn-Sham framework of approximate exchange and …

is implemented for calculations in solids using the pseudopotentials/plane-waves approach.
The resulting functional retains the simplicity and efficiency of semilocal functionals while …

Modern electronic structure theories can predict and simulate a wealth of phenomena in
surface science and solid-state physics. In order to allow for a direct comparison with …

We combine quantum and classical mechanics in a fragment-based many-body interaction
model to predict organic molecular crystal lattice energies. Individual molecules in the …

A new reference krypton-krypton interatomic potential energy curve was developed by
means of quantum-chemical ab initio calculations for 36 interatomic separations. Highly …

An ab initio nonadditive three-body potential for argon has been developed using quantum-
chemical calculations at the CCSD (T) and CCSDT levels of theory. Applying this potential …

Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD (T))—
often considered the “gold standard” of main-group quantum chemistry—is inapplicable to …

Conspectus Molecular crystals are chemists' solids in the sense that their structures and
properties can be understood in terms of those of the constituent molecules merely …

We investigate the accuracy of a number of wave function based methods at the heart of
quantum chemistry for metallic systems. Using the Hartree-Fock wave function as a …