Crystal structure prediction is, after years of hard work by many, many groups, finally reaching the point where it’s going ...

Theoretical chemist’s insights are now embedded into computer software used to predict the behaviour of molecules from pharmaceuticals to construction materials ...

Join us online in September 2020 for this virtual addition to our Faraday Discussion series. For over 100 years and 300 meetings, Faraday Discussions have been the forefront of physical chemistry.

Density functional theory (DFT) is a widely used computational method for carrying out quantum calculations in chemistry, materials science, and biology research. Despite its enormous popularity and ...

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 ...

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...

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 ...

Join us online in September 2020 for this virtual addition to our Faraday Discussion series. For over 100 years and 300 meetings, Faraday Discussions have been the forefront of physical chemistry.