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 ...

In March, a paper in the Journal of the American Chemical Society sparked a heated Twitter debate on the value of machine learning for predicting optimal reaction pathways in synthetic chemistry. The ...

This chapter highlights some of the most prominent research challenges from theoretical/computational chemistry that appear to be amenable to attack with the help of ...

A view looking at one corner of a the Frontier supercomputer. The machine's black cabinets receed into the background in a bright, white room. The back of these cabinets have been removed to show red ...

Theoretical and computational chemistry form a synergistic field that harnesses the rigorous principles of quantum mechanics alongside sophisticated numerical simulations to elucidate molecular ...