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 ...

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

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 ...

Chemistry today is virtually inseparable from computers and the digital landscape they create. The smartphones that scientists carry in their pockets have more computing power than engineers could ...

Every rock on Earth is a time capsule, holding traces of our planet from when the minerals first formed. Consider a smidge of 164-million-year-old clay, says M. Joseph Pasterski, an organic geochemist ...

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 ...

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 ...

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 ...

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