A computational method combining generative AI with atomistic simulations can identify promising platinum alloy catalyst structures for hydrogen fuel cells, report researchers from Science Tokyo.

A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

In a recent article, researchers from the University of Jyväskylä, Finland, emphasize the importance of multiscale modeling of catalysis in understanding and developing (electro)chemical processes.

A new quantum-inspired algorithm is reshaping how scientists approach some of the most complex materials known, enabling ...

A team of physicists has developed a groundbreaking method for detecting congestive heart failure with greater ease and precision than previously thought possible. This multidisciplinary study, ...

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 ...

Theory, computation, and simulation are foundational to modern energy research. Theoretical understanding reveals why materials and systems behave as they do, predicting performance before experiments ...

A computational approach by St. Jude Children's Research Hospital scientists promises to make designing T cell-based immunotherapies that target two cancer-related antigens at the same time far easier ...

Intrinsically disordered proteins have no single structure, making them challenging for traditional structural biology ...