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 world is awash with news about artificial intelligence tools, including those intended to help chemists. But are the tools useful, a threat, or even worth the attention? It’s hard to know, ...

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