Stefan Grimme, University of Bonn, on his most important contributions to theoretical chemistry and the next big problems in the field

In the journal Nature published overnight, researchers from Imperial College, London have reported a transition metal complex with a geometric arrangement of atoms that was predicted in 1893 by the 1913 ...

Second-ever synthesis and first atomic resolution images of superbenzene reveal its electronic nature

The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger
self-interaction correction (PZ-SIC) to density functional theory (DFT) is
described and an improved approach to the problem of...

An international collaboration led by scientists from the University of Hong Kong, RIKEN (Japan), and CEA (France) have used the RI Beam Factory (RIBF) at the RIKEN Nishina Center for Accelerator-base ...

In the 18th century, the great scientific challenge of the age was to find a way for mariners to determine their position at sea. One of the most successful solutions was to measure the position of the moon in the sky relative to the fixed background of stars. …

Researchers at the Kavli Institute for the Physics and Mathematics of the Universe (WPI) and Tohoku University in Japan have recently identified an anomaly in the electromagnetic duality of Maxwell Theory. ...

Five years ago, when University of Arizona materials scientist Jeffrey Pyun presented his first generation of orange-tinted plastic lens to optical scientist Robert Norwood, he responded, "This isn't ...

Despite the elegance of Paul Dirac’s theoretical work, the Nobel Committee nearly passed him over for the prize—until a timely experiment confirmed one of his predictions.

To understand the intricacies of thermodynamics in the quantum regime, it helps to be able to turn back the clock.

It took just fractions of a second.

A molecule of ammonia, NH3, typically exists as an umbrella shape, with three hydrogen atoms fanned out in a nonplanar arrangement around a central nitrogen atom. This umbrella structure is very stable ...

Using the first new method in half a century for measuring the size of the proton via electron scattering, the PRad collaboration has produced a new value for the proton's radius in an experiment conducted ...

A group of scientists led by Artem Oganov of Skoltech and the Moscow Institute of Physics and Technology, and Ivan Troyan of the Institute of Crystallography of RAS has succeeded in synthesizing thorium ...

NWChem: Open Source High-Performance Computational Chemistry - nwchemgit/nwchem