This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …

Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Molecular conformer generation is a fundamental task in computational chemistry. Several
machine learning approaches have been developed, but none have outperformed state-of …

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

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 …

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 …

Nitrogen scanning in aryl fragments is a valuable aspect of the drug discovery process, but
current strategies require time-intensive, parallel, bottom-up synthesis of each pyridyl isomer …

The design of molecular catalysts typically involves reconciling multiple conflicting property
requirements, largely relying on human intuition and local structural searches. However, the …

Given the ubiquity of heterocycles in biologically active molecules, transformations with the
capacity to modify such molecular skeletons with modularity remain highly desirable. Ring …

Paclitaxel is a well known anticancer compound. Its biosynthesis involves the formation of a
highly functionalized diterpenoid core skeleton (baccatin III) and the subsequent assembly …