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 ...

Develop an in-demand skill set combining a technical understanding of chemistry with expertise in computers and computation. Support advancements in any branch of chemistry. Explore rapidly expanding ...

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 ...

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 ...

Atomistic simulations are essential in chemistry and materials science but remain challenging to run due to the expert knowledge required for the setup, execution, and validation stages of these ...

Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of 1,000-plus years, tried to make gold by combining things like lead, mercury, ...

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 ...

Computational chemistry bridges quantum mechanics, statistical mechanics and chemical intuition to predict molecular and materials behaviour from first principles. At its heart are ...