Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...

Scientists from Bayreuth have developed a new method for studying liquid and soft matter using artificial intelligence. In a study now published in the Proceedings of the National Academy of Sciences, ...

The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...