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 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 …

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 …

Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

Structural superlubricity is a fascinating tribological phenomenon, in which the lateral
interactions between two incommensurate contacting surfaces are effectively cancelled …

One major concern for the commercialization of perovskite photovoltaic technology is the
toxicity of lead from the water-soluble lead halide perovskites that can contaminate the …