CP2K is a widely used open-source package for atomic and molecular simulations, including AI training data. A new overview ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

Molten carbon can crystallize into diamond or graphite, but it has been difficult to study this process. New simulations show that graphite can sometimes "hijack" the pathway that would lead to ...

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 ...

Over the past decade, structural biology has been profoundly transformed by advances in computational power, algorithmic ...

Professor Jiawen Chen and Associate Researcher Yan Wang from South China Normal University, in collaboration with Professor ...