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

Using short laser pulses, researchers have imaged the exact moment an ammonia molecule bends and sheds a hydrogen atom.

Chemists from the National University of Singapore (NUS) have developed a single-atom photocatalytic strategy that enables ...

Scientists at the University of Chicago have detected the first evidence of a phenomenon called “quantum superchemistry.” Long predicted but never confirmed, this effect could speed up chemical ...

An unconventional route for modifying pharmaceutically relevant molecules swaps an atom of carbon for one of nitrogen. The resulting derivatives might open up avenues of research in ...

Rendition of two optical traps tossing around individual atoms, which is the first time such a feat has been accomplished. (Credit: Jaewook Ahn, Korea Advanced Institute of Science and Technology) An ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

At the far end of the periodic table is a realm where nothing is quite as it should be. The elements here, starting at atomic number 104 (rutherfordium), have never been found in nature. In fact, they ...

The fields of quantum information technology and condensed-matter physics just achieved a major milestone as a team of researchers led by the University of Vienna successfully imaged stable, small ...

A cornerstone rule of organic chemistry that has guided students and researchers for a century has just been shown to be wrong in a key way. By deliberately building molecules that were long ...