To boost solar water splitting efficiency, researchers used quantum molecular dynamics to track how charge carriers (polarons) stabilize in the NaTaO 3 photocatalyst, a process previously hidden from ...

Google LLC’s quantum division today released research showing that its Willow quantum chip can provide elegant and accurate simulations about the physical properties of molecules much faster than ...

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 ...

Molecular dynamics simulations have become indispensable for elucidating the microscopic details of water and its hydrogen bond network. These computational methods enable the characterisation of ...

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 ...

For almost as long as Lawrence Livermore has existed, scientists have been experimenting with materials to learn what happens to them under high pressure. In the brief instant of a high-explosive ...

A single atom has performed the first full quantum simulations of how certain molecules react to light. The researchers who carried out the feat say that their minimalistic approach could dramatically ...

QSimulate team in blue shirts stand outside on green grass to pose for a photo. The QSimulate team (shown here) is making programs that model the quantum behavior of molecules. Credit: QSimulate ...

Rolls-Royce, Xanadu, and Riverlane have reported a substantial reduction in the time required to simulate jet engine airflow by applying quantum computing methods. The collaboration combined Xanadu’s ...

Led by University of Melbourne theoretician and HPC expert Associate Professor Giuseppe Barca, a research team has achieved the first quantum simulation of biological systems at a scale necessary to ...