Fe-N 4 is a typical active site in Fe-N/C catalysts with maximum atomic utilization and a well-defined structure. However, its high symmetry limits further electronic structure optimization and ...

Neo-1 is the first model to unify de novo molecular generation and atomic-level structure prediction in a single model, by generating latent representations of whole molecules instead of predicting ...

Matter is made up of very small parts called atoms. Atoms can combine in different numbers and in different ways to make different molecules. Atoms and molecules make up all of the different ...