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

Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

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

TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …

The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …

Single-atom catalysts offer a pathway to cost-efficient catalysis using the minimal amount of
precious metals. However, preparing and kee** them stable during operation remains a …

The design of highly electron-active and stable heterogeneous catalysts for the ambient
nitrogen reduction reaction is challenging due to the inertness of the N2 molecule. Here, we …

The inverse vulcanization (IV) of elemental sulfur to generate sulfur-rich functional polymers
has attracted much recent attention. However, the harsh reaction conditions required, even …

It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …

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 …