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ZacrosTools Public
Versatile toolkit designed to simplify the preparation and analysis of Kinetic Monte Carlo (KMC) simulations with Zacros.
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VaspIOTools Public
This project is a collective of tools for the preparation of input files and post processing of output files from VASP.
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KMC_MethaneReforming_PtHfC Public
This repository contains a collection of Python scripts to reproduce the KMC simulations performed in the research paper entitled "First-principles Kinetic Monte Carlo simulations for single-cluste…
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This repository contains the optimised structures (VASP CONTCAR files) for the full set of 3d, 4d, and 5d transition metal atoms encapsulated on MFI-type Silicalite-1 zeolite, used in my research w…
UpdatedJun 1, 2020 -
KMC_WGSR_Au_MoC Public
This repository contains the Zacros input files used in my research work entitled "Kinetic Monte Carlo simulations unveil synergic effects at work on bifunctional catalysts", available at https://p…
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kmos-1 Public
Forked from mhoffman/kmoskMC on steroids: A vigorous attempt to make lattice kinetic Monte Carlo modelling easier
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