The ability to predict crystal structures is a key part of the design of new materials. New research shows that a mathematical algorithm can guarantee to predict the structure of any material just ...

Identifying the structures of certain types of molecular compounds can now take minutes, instead of days, and be performed much more accurately, say scientists who developed a new approach for ...

José Flores-Livas at Sapienza University of Rome has developed a methodology to predict the properties of magnetic systems using ab initio methods. The motivation was to develop a computational ...