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

In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

We present a robust and efficient method to implicitly account for solvation effects in modern
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …

Compared with peripheral late-stage transformations mainly focusing on carbon–hydrogen
functionalizations, reliable strategies to directly edit the core skeleton of pharmaceutical lead …

Abstract Machine learning (ML) outperforms traditional approaches in many molecular
design tasks. ML models usually predict molecular properties from a 2D chemical graph or a …

An automated and broadly applicable workflow for the description of solvation effects in an
explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based …

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 …

NMR spectroscopy undoubtedly plays a central role in determining molecular structures
across different chemical disciplines, and the accurate computational prediction of NMR …

Modeling intermolecular interactions of complex non‐covalent structures is important in
many areas of chemistry. To facilitate the generation of reasonable dimer, oligomer, and …

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 …