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 ...

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 diverse group of computational chemists is encouraging the research community to embrace a sustainable software ecosystem. That's the message behind a perspective article published in the Journal of ...

A web platform uses a chatbot to enable any chemist -- including undergraduate chemistry majors -- to configure and execute complex quantum mechanical simulations through chatting. Advanced ...

In addition to an interest in computer modeling and statistical analysis methods, a career in computational chemistry requires patience, logical thinking, and attention to detail. “People skills” are ...

Theoretical and computational chemistry unites quantum mechanics, statistical mechanics and algorithmic innovation to predict and rationalise the behaviour of atoms, molecules and materials. At its ...