News
-
A Magnetically Bistable Rigid Carbene─2,3-Benzofluorenylidene
This work reveals how an unusually rigid carbene can be trapped at ultralow temperature in two distinct electronic states, known as singlet and triplet, which differ in both their magnetic […]
-
Leveraging transfer learning for accurate estimation of ionic migration barriers in solids
Machine learning for faster discovery of ion-conducting materials Fast ion transport underpins key technologies such as batteries, fuel cells and sensors, but it is difficult to probe experimentally and expensive […]
-
Harmonic-to-anharmonic thermodynamic integration made simple using REG TI
The state-of-the-art method to predict the free energy of solids (a central thermodynamic quantity) is thermodynamic integration. Unfortunately, this approach has a failure mode for systems with local or global […]