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 ...

Computers have made it easier than ever before to design the perfect material for a given problem: Scientists can create a virtual version and simulate how that material will behave. Building these ...

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

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 ...

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 ...

"Critical Computational Studies" is a pioneering research field aimed at founding, developing, and applying computational – i.e. computer-, algorithm- and data-based – methods, while considering the ...

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 ...

The Boston-based computational chemistry start-up Rowan Scientific has secured $2.1 million in preseed funding from investors including Pillar VC and AI Grant. The firm was formed last year by ...

Barry Lawson is a Bates computer science professor who chairs the Program in Digital and Computational Studies. He is also an accomplished multi-instrumentalist who plays mandolin, guitar, and upright ...

The Section of Chemistry and Biochemistry has had for a long time an excellent scientific reputation at an international ...