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Zacros kinetic Monte Carlo package - v2.0 availa ... (No replies)

6 months ago
mstamatakis 6 months ago

Zacros is an advanced kinetic Monte Carlo (KMC) software application for simulating the kinetics of of molecular phenomena, such as adsorption and catalytic reactions, on surfaces. It enables the first-principles prediction of catalytic performance metrics, such as activity and selectivity, as well as other experimental observables, such as the structure of adlayer phases or temperature desorption spectra.

Version 2.0 comes with a range of brand new features, including a stiffness-scaling module that enables the automatic detection of fast quasi-equilibrated events and the downscaling of kinetic constants to improve efficiency, as well as detailed reporting of processes and lattice energetics that enable the thorough investigation of coverage effects.

The software is distributed free-of-charge to Academics worldwide. Visit for information on how to obtain Zacros ("Software" tab), as well as articles, tutorials and examples that can help you get started with KMC simulation!

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Ab initio (from electronic structure) calculation of complex processes in materials