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 ...

Graph theory has long provided a robust mathematical framework for investigating networks, relations and connectivity in both abstract and applied settings. Recent advances have markedly refined our ...

Recent advances in computational chemistry have significantly enhanced the design and evaluation of novel anticancer compounds. By integrating quantum chemical methods such as density functional ...

Density functional theory (DFT) calculations have become a ubiquitous feature of journal articles in all of chemistry’s subdisciplines, used by researchers to electronically characterize molecules or ...