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dimensional_analysis

Python script to generate a set of dimensionless quantities given user input of variables and their respective fundamental units.

gctmmc_ads_isotherm_toolkit

This 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 Free Energy and Advanced Sampling Simulation Toolkit' (FEASST) designed by NIST-[https://pages.nist.gov/feasst/]

gsa_da_rxn

This repo illustrates how to perform an ANOVA-based Global Sensitivity Analysis on the [4+2] Diels-Alder reactions between ethene and isoprene within H-ZSM5.

intercalation_dft_workflow

A DFT based workflow to study two-dimensional/organic hybrid van der Waals materials via electrochemical intercalation.

materials_bandgap_workflow

monte-hall

Monte-Hall problem exercise for new python users.

neb_excel_macro

This 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 text format with directory paths between NEB energies. The text must be sequential and the final line must contain a "/". An example text format is provided. Along with a bash collection script (to generate such text format) and an example excel sheet. This is my first time learning visual basic, thus this code has many potential improvements.

pes_tst_plotting

A python code which plots the Potential Energy Surface (PES) for kinetic interpretation.

thermo_toolkit

This toolkit is designed to calculate thermodynamic corrections to VASP structural minimization simulations and is particular to zeolites.

trappe_ff_feasst

A directory with FEASST input files using most of the TRAPPE UA forcefields.

unimolecular_site_influence

A 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 on reactant concentration for a generic unimolecular reaction.