Molecular dynamics simulations have become an indispensable tool for understanding the fundamental interactions between atoms and molecules. By utilising carefully derived interatomic potentials, ...

illustrating the comprehensive zero-shot benchmark of 19 universal machine learning interatomic potentials and the dominant impact of training data composition for surface energy prediction. A ...

Machine learning is transforming many scientific fields, including computational materials science. For about two decades, scientists have been using it to make accurate yet inexpensive calculations ...

The Kennedy College of Science, Department of Chemistry, invites you to attend a Ph.D. Research Proposal defense by Kithma Sajini entitled “Computational Investigation of Ligand-Protected Gold ...