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GCTMMC_ads_isotherm_toolkit
GCTMMC_ads_isotherm_toolkit PublicThis toolkit is designed to analyze the output of "grand canonical transition matrix Monte Carlo" (GCTMMC) simulations for the adsorption of molecules within zeolites. The GCTMMC software is "The F…
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thermo_toolkit
thermo_toolkit PublicThis toolkit is designed to calculate thermodynamic corrections to VASP structural minimization simulations and is particular to zeolites.
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Unimolecular_site_influence
Unimolecular_site_influence PublicA simple microkinetic model taken from "Filot, I. A. W. (2018). Introduction to microkinetic modeling. Technische Universiteit Eindhoven. " to examine the influence of catalytic site concentrations…
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NEB_Excel_Macro
NEB_Excel_Macro PublicThis macro will automatically calculate the activation barrier, change the transition state energy to red, and create plots with curve fitting for each path. The user is responsible in generating a…
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