Highlights with ‘kinetics’

Multi-Time Scale Simulation: How do Polyoxometalates Form?

Determining the self-assembly of polyoxometalates in solution still represents a major challenge, due to the multiple variables (e.g., concentration, pH, ionic strength, temperature, counterions) that govern the formation of the final product. Hitherto, the only...

Microkinetic Modeling of CO Oxidation with AMSKinetics and MKMCXX (video tip of the week)

In this video tip of the week, Ole takes a look at the AMSkinetics interface to the microkinetics program MKMCXX and how one can use microkinetic modeling to gain insights into the overal system behaviour...

AMS2023 Released: New universal ML potential, reaction discovery, kinetics, faster advanced TDDFT methods and much more!

The SCM team proudly announce our new AMS2023 release, with many new features and improvements! With the new M3GNet universal graph neural network potential, you can explore the potential energy surface (PES) and run molecular...