We propose and discuss an efficient scheme for the in silico sampling for parts of the
molecular chemical space by semiempirical tight-binding methods combined with a meta …

The application of the exciton chirality method (ECM) to interpret electronic circular
dichroism (ECD) spectra is a well‐established and still popular approach to assign the …

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 …

Conformational energies are an important chemical property for which a performance
assessment of theoretical methods is mandatory. Existing benchmark sets are often limited …

We have performed a large‐scale evaluation of current computational methods, including
conventional small‐molecule force fields; semiempirical, density functional, ab initio …

Vibrational spectroscopy is a cornerstone technique for molecular characterization and
offers an ideal target for the computational investigation of molecular materials. Building on …

The OPLS all-atom force field was updated and applied to modeling unsaturated
hydrocarbons, alcohols, and ethers. Testing has included gas-phase conformational …