Chemists use density functional theory (DFT) to accurately approximate the exact properties—like free energies—of molecules or materials in a reasonable amount of time. The method is widely used even ...

Ultracold atomic gases have several advantages over materials for systematically exploring fermionic quantum systems. In materials, strong interactions go hand in hand with increasing localization of ...

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 ...

Density functional theory (DFT) calculations have become a ubiquitous feature of journal articles in all of chemistry’s subdisciplines, used by researchers to electronically characterize molecules or ...

There is more than one way to describe a water molecule, especially when communicating with a machine learning (ML) model, says chemist Robert DiStasio. You can feed the algorithm the molecule's ...

Research shows that atomic-scale strain in WS2 on graphene reshapes exciton energies, highlighting its role in advancing 2D ...

There is more than one way to describe a water molecule, especially when communicating with a machine learning (ML) model, says chemist Robert ...

Two-dimensional (2D) materials have emerged as a significant class of materials promising for photocatalysis, and defect ...