The COVID-19 pandemic was an all-hands-on-deck event for scientists. Researchers of all stripes looked for ways they could help treat or stop the spread of the SARS-CoV-2 virus, and computational ...

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 ...

New theoretical physics research introduces a simulation method of machine-learning-based effective Hamiltonian for ...

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 ...

Meshfree methods have emerged as a powerful alternative to traditional finite element approaches by eliminating the reliance on fixed meshes for domain discretisation. These techniques, which include ...

WASHINGTON — A new report from the National Academies of Sciences, Engineering, and Medicine examines how the U.S. Department of Energy could use foundation models for scientific research, and finds ...