Single-atom ... the energy barriers for chemical transformations. SACs have shown remarkable performance in various chemical reactions, highlighting their versatility and potential for industrial ...

As an example of chemical relevance ... atoms of the molecule into their chemical environment. Following this procedure, the DTNN implicitly learns an atom-centered basis that is unique and ...

The atoms bond because there is a strong enough attraction in both directions and room for the electrons in the outer energy level of the atoms. When two hydrogen atoms and an oxygen atom get close ...