Establishing a new quantum mechanics/molecular mechanics design principle based on electronic-state responses.

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 ...

Engineering researchers have successfully developed a quantum microprocessor chip for molecular spectroscopy simulation of actual large-structured and complex molecules. Quantum simulation enables ...

While quantum computers continue to slowly grind towards usefulness, some are pursuing a different approach—analog quantum ...

In a breakthrough, researchers at the University of Sydney have, for the first time, used a quantum computer to simulate the real-time chemical dynamics of actual molecules. This milestone marks a ...

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 ...

A view inside the trapped-ion quantum computer that carried out a first-of-its-kind simulation of molecular chemistry. A single atom has performed the first full quantum simulations of how certain ...

This is what fun looks like for a particular set of theoretical chemists driven to solve extremely difficult problems: Deciding whether the electromagnetic fields in molecular polaritons should be ...

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 ...

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 ...

Electron transfer, critical to processes such as cellular respiration and energy harvesting in plants, has long posed challenges to scientists due to the complex quantum interactions involved. Current ...