Currently employed computational methods to simulate materials and their mechanical behavior are based on molecular dynamics ...

Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures ...

Professor David Scanlon Professor Scanlon's materials theory group (SMTG) uses computational models to understand what happens on the atomistic scale in materials that ... like when you replace one ...

The studies discovered that favorable nanoparticle-protein interactions can be predicted from machine learning models that are trained from atom-scale ... also published a computational study ...

As the molecule's size and complexity increase, so do the computational resources ... strongly correlated quantum systems in chemistry using Rydberg atom arrays. The authors published their ...