Using high throughput first-principles calculations, Kioupakis uncovered the complex interplay between the enthalpy and entropy in GeSnPbSSeTe high-entropy chalcogenide alloys.

To tackle this challenge, we devised disordered enthalpy–entropy descriptor (DEED), a mathematical formula that quantifies the synthesizability of theoretical high-entropy carbides ...

Altering the tip position on that scale modifies the transition’s barrier and attempt rate in a highly correlated fashion, which results in a single-molecular enthalpy-entropy compensation.

A first reading of the results reveals that there is a change of enthalpy and entropy during the transition state corresponding to 20% approximately of the total measured in the folding.