In a study appearing in Physical Chemistry Chemical Physics, researchers used quantum-chemical molecular dynamics simulations ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

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 ...

Experiments and simulations reveal diamond breaks down along the (111) plane under stress, offering key insights for ...

Molten carbon can form into either diamond or graphite. A new study shows how graphite can sometimes form even under conditions that should lead to diamond. (Getty Images) The graphite found in your ...

Structural and computational approaches uncover the molecular basis for dimerization, open-closed conformational transitions, and the dynamic behavior of the human angiotensin-I converting enzyme ...

A research team from the University of Chinese Academy of Sciences has revealed the failure mechanism of diamond under ...