Pinned Repositories
gnuplot_for_MC_MD_calculations
isotherms_plot
nci_calculations
Scripts for generating inputs for nci calculations and for submitting them in CRITIC2 software.
Quantum_espresso_inputs
selectivity_calculations_RASPA_software
Python script to create simulations inputs to calculate adsorption and selectivity in different molar fractions mixtures.
sabrinagri's Repositories
sabrinagri/selectivity_calculations_RASPA_software
Python script to create simulations inputs to calculate adsorption and selectivity in different molar fractions mixtures.
sabrinagri/gnuplot_for_MC_MD_calculations
sabrinagri/isotherms_plot
sabrinagri/nci_calculations
Scripts for generating inputs for nci calculations and for submitting them in CRITIC2 software.
sabrinagri/Quantum_espresso_inputs