Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

The study of silicon chemistry has long intrigued researchers due to silicon’s pivotal role in materials science, electronics, and catalysis. Its capacity to form a variety of coordination ...

Computational chemistry has its roots in the early attempts by theoretical physicists, beginning in 1928, to solve the Schrödinger equation (see Box 2.1) using hand-cranked calculating machines. These ...

A new technical paper titled “Deep-learning atomistic semi-empirical pseudopotential model for nanomaterials” was published by researchers at UC Berkeley, Lawrence Berkeley National Laboratory et al. ...

Computational chemistry has evolved into a cornerstone of modern chemical research, bridging stringent quantum mechanical principles with practical numerical simulations to predict and elucidate ...