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

INTRODUCTION The reproducibility of results is one of the underlying principles of science.
An observation can only be accepted by the scientific community when it can be confirmed …

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 …

Chemical compound space refers to the vast set of all possible chemical compounds,
estimated to contain 1060 molecules. While intractable as a whole, modern machine …

The physicochemical properties of molecular crystals, such as solubility, stability,
compactability, melting behaviour and bioavailability, depend on their crystal form. In silico …

This work focuses on the control of the polymerization process for melon (“graphitic carbon
nitride”), with the aim of improving its photocatalytic activity intrinsically. We demonstrate …

For a class of 2D hybrid organic-inorganic perovskite semiconductors based on π-
conjugated organic cations, we predict quantitatively how varying the organic and inorganic …

The performance of different GW methods is assessed for a set of 24 organic acceptors.
Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative …

We describe a framework to evaluate the Hartree–Fock exchange operator for periodic
electronic-structure calculations based on general, localized atom-centered basis functions …

The rapidly growing interest in simulating condensed-phase materials using quantum
chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic …