The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Quantum mechanical (QM) calculations are critical in quantitatively understanding the
relationship between the structure and physicochemical properties of various chemical …

Copper-based catalysts play a pivotal role in many industrial processes and hold a great
promise for electrocatalytic CO2 reduction reaction into valuable chemicals and fuels …

Great success has been witnessed in last decades, some new techniques and strategies
have been widely used in drug discovery. In this roadmap, several representative …

A handful of molecular docking tools have been extended to enable a covalent docking.
However, all of them face the challenge brought by the covalent bond between proteins and …

Accurate prediction of the protein–ligand binding affinity (PLBA) with an affordable cost is
one of the ultimate goals in the field of structure-based drug design (SBDD), as well as a …

Single-gas-phase chemical detections have recently attracted much attention in diverse
fields; however, the pathways of composite sensing systems for detection of multiple gases …

Accurate description of the static correlation poses a persistent challenge in electronic
structure theory, particularly when it has to be concurrently considered with the dynamic …

To study large molecular systems beyond the system size that the current state-of-the-art ab
initio electronic structure methods could handle, fragment-based quantum mechanical (QM) …

We have developed an efficient protocol using our two-layer Molecules-in-Molecules (MIM2)
fragmentation-based quantum chemical method for the prediction of NMR chemical shifts of …