Holger Kruse discusses the improvements to the grid handling in Psi4 1.4, and the available user options

Jeff Schriber introduces the CLIFF force field

The findings may help researchers design "spintronic" devices and novel magnetic materials. A new study illuminates surprising choreography among spinning atoms. In a paper appearing in the journal Nature, researchers from MIT and Harvard University reveal…

Nature - Long atomic strings that are woven together create a structure with symbolic power for adherents of Buddhism.

Technique could provide insight into other exotic states

Nature Chemistry - High-accuracy quantum chemistry methods struggle with a combinatorial explosion of Slater determinants in larger molecular systems, but now a method has been developed that...

The Institute of Theoretical and Computational Chemistry of the University of Barcelona (IQTCUB) launches the app ModMol for phone devices, which allows the visualization and editing of molecules in an augmented reality environment.

Researchers at UT Austin hope their computer model of COVID-19 can help other scientists in developing new drugs against the virus.

Researchers from Nara Institute of Science and Technology fabricated arrays of atomically smooth iron-coated silicon pyramids with unusual magnetic properties. Ultrasmall integrated circuits have revolutionized mobile phones, home appliances, cars, and other…

Just because a mathematical formula works does not mean it reflects reality

Why chemists are pushing C–C bonds to their limits

A team of researchers from the University of Chicago and Emory University has found evidence of a hydrogen bond/covalent bond hybrid. In their paper published in the journal Science, the group describes ...

Seeing our world through the eyes of a migratory bird would be a rather spooky experience. Something about their visual system allows them to 'see' our planet's magnetic field, a clever trick of quantum physics, and biochemistry that helps them nav