Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

The 2024 Gordon Bell Prize goes to researchers led by the University of Melbourne for using the Frontier supercomputer to conduct a quantum molecular dynamics simulation 1,000 times greater in size ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

For years, scientists in the field of molecular dynamics have been squeezed in their research. Traditional simulations that they have been using to track how atoms and molecules move through a system ...

Theoretical quantum chemistry is a central discipline that applies the principles of quantum mechanics to decipher and predict the behaviour of molecular systems. It bridges abstract mathematical ...