The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

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

A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …

Quantum‐mechanical calculations of chiroptical properties have rapidly become the most
popular method for assigning absolute configurations (AC) of organic compounds, including …

The structure and reactivity of silicon (IV), the second most abundant element in our Earth's
crust, is determined by its invariant tetrahedral coordination geometry. Silicon (IV) with a …

Calix [4] pyrrole phosphonate-cavitands were used as receptors for the design of
supramolecular sensors for creatinine and its lipophilic derivative hexylcreatinine. The …

The strongly constrained and appropriately normed (SCAN) semilocal density functional [J.
Sun, A. Ruzsinszky, and JP Perdew, Phys. Rev. Lett. 115, 036402 (2015) PRLTAO 0031 …

Polyoxometalates have attracted significant interest owing to their structural diversity, redox
stability, and functionality at the nanoscale. In this work, density functional theory …

We present an assessment of the performance of several force fields for modelling
intermolecular interactions in organic molecular crystals using the X23 benchmark set. The …

Almost all empirical parametrizations of dispersion corrections in DFT use only energy
errors, thereby mixing functional and density-driven errors. We introduce density and …