This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

Despite their partial ionic nature, many-layered diatomic crystals avoid internal electric
polarization by forming a centrosymmetric lattice at their optimal van der Waals stacking …

DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …

The development of appropriate photocatalysts based on semiconductors is crucial for
overcoming energy and environmental challenges. Especially, photocatalysts of water …

The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …

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

Heat management has become more and more critical, especially in miniaturized modern
devices, so the exploration of highly thermally conductive materials with electrical insulation …

The quality of crystalline two-dimensional (2D) polymers,,,,–is intimately related to the
elusive polymerization and crystallization processes. Understanding the mechanism of such …

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 …