In order to understand the functioning of catalysts, not only the “static pictures, but also dynamic models – how molecules move and interact at different temperatures and pressure. Thus, Professor Laura Gaglardi from the University of Chicago developed a new method that combines quantum chemistry and machine education.
WASP (mainly active gap protocol). This technology allows the simulation from time to time to accelerate the accuracy of complex quantum calculations with the speed of AI models: it was performed in a few minutes before.
The key step was the solution of the old problem – how to be appointed as “unique signatures için for each geometry of the molecule. Animuddha master student proposed an algorithm that creates new wave functions as a known mixture.
The method has already shown the efficacy for thermal reactions, for example, in the Gaber-Bosha process in which iron catalyzes ammonia intake.
Source: Ferra
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