Researchers at Duke University have uncovered the molecular inner workings of a material that could underpin next-generation ...

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 ...

In an era of medical care that is increasingly aiming at more targeted medication therapies, more individual therapies and ...

It is of primary interest to researchers and graduate students working in chemical and molecular physics requiring an overview of the subject as well as ideas for future experiments. 1. Charged ...

It seeks to explain biological function in terms of molecular structure, dynamics and organization, from single molecules to supramolecular structures. Understanding transition states (TS ...

Our understanding of the molecular dynamics of growing crystals is quite primitive, and it is generally not possible to explain why even simple crystals develop their characteristic shapes. A case in ...

A novel machine learning framework accelerates the discovery of ionic thermoelectric materials, achieving precise Seebeck ...

The technique could be used to track other types of molecular movement, and to study interactions like the binding of pharmaceutical targets in a cellular environment. "I think this is really exciting ...

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 ...