Automatically numbering and weighting electronic states instead of taking averages improves estimates of target molecular orbitals.

The CP2K open-source package is among the top three most widely used research software suites worldwide for simulating the ...

Biological processes that govern our lives are many, intertwined, and often difficult to understand. They involve countless ...

Nanoscale science, engineering, and technology, often referred to simply as "nanotechnology," is the understanding, characterization, and control of matter at the scale of nanometers, the dimension of ...