A new deep learning architecture called Hessian Interatomic Potentials predicts the full molecular Hessian directly, ...

Whether a smartphone battery lasts longer or a new drug can be developed to treat incurable diseases depends on how stably the atoms constituting the material are bonded. The core of molecular design ...

Mentor: Burcin Bayram, Ph.D. To model any quantum system, calculating the correct potential energy function is critically important for predicting its behavior. This is especially true in the realm of ...

This study bridges laboratory spectroscopy and astrophysical modeling by providing molecular potential energy curves that improve predictions of molecular spectra in astronomical environments. This ...

In a new breakthrough that could revolutionise medical and material engineering, scientists have developed a first-of-its-kind molecular device that controls the release of multiple small molecules ...