Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

Molecular metal oxides or polyoxometalates (POMs) offer unrivaled properties in areas
ranging from catalysis and energy conversion through to molecular electronics, biomimetics …

The recently proposed r 2 SCAN meta-generalized-gradient approximation (mGGA) of
Furness and co-workers is used to construct an efficient composite electronic-structure …

The application of quantum chemical, automatic multilevel modeling workflows for the
determination of thermodynamic (eg, conformation equilibria, partition coefficients, p K a …

A new composite density functional theory (DFT) method is presented. It is based on ωB97X-
V as one of the best-performing density functionals for the GMTKN55 thermochemistry …

Conformer–rotamer sampling tool (CREST) is an open-source program for the efficient and
automated exploration of molecular chemical space. Originally developed in Pracht et …

The unfavorable scaling (N 5) of the conventional second-order Møller–Plesset theory (MP2)
typically prevents the application of double-hybrid (DH) density functionals to large systems …

Metal–organic cages are macrocyclic structures that can possess an intrinsic void that can
hold molecules for encapsulation, adsorption, sensing, and catalysis applications. As metal …

Rare-earth and actinide complexes are critical for a wealth of clean-energy applications.
Three-dimensional (3D) structural generation and prediction for these organometallic …

The semiempirical GFNn‐xTB (n= 1, 2) tight‐binding methods are extended with a spin‐
dependent energy term (spin‐polarization), enabling the fast and efficient screening of …