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 ...

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 ...

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 ...

INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

Crystal structure prediction is, after years of hard work by many, many groups, finally reaching the point where it’s going to have large impacts in organic materials.’ So says Gregory Beran, at the ...

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 ...

Understanding how molecules interact with metal surfaces is fundamental to catalysis and surface chemistry. However, traditional computational methods face a trade-off: achieving high accuracy often ...

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 ...

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