A new release of MOPAC2016 includes the INDO/S semiempirical quantum mechanical method, which is parameterized to reproduce excited-state properties at low computational cost. The excited-state prope...

Lori Burns introduces the distributed driver, which will go in the master branch of the codebase after Psi4 1.4 is released. The driver will allow parallel processing of independent tasks.

Advanced metal alloys are essential in key parts of modern life, from cars to satellites, from construction materials to electronics. But creating new alloys for specific uses, with optimized strength, ...

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