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    16 repositories

    • CO2sorbents

      Public
      An interactive tool to enable consistent comparison and selection of sorbents for emerging CO2 capture technologies
      HTML
      •
      MIT License
      •0•0•0•0•Updated Jul 28, 2026Jul 28, 2026

    • ElectrocatalysisNotebooks

      Public
      Jupyter Notebook
      •
      Creative Commons Zero v1.0 Universal
      •1•0•0•0•Updated Jun 24, 2026Jun 24, 2026

    • GxTB-wrapper

      Public
      ASE calculator wrapper for g-xTB
      Python
      •3•1•0•0•Updated Jun 4, 2026Jun 4, 2026

    • ACSMaterialsAu_2025_ML-modeling

      Public
      Code and data form an article in the ACS Materials Au
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated May 28, 2026May 28, 2026

    • test_models

      Public
      In this repository you will find some basic models for testing calculations
      Python
      •
      Creative Commons Zero v1.0 Universal
      •0•0•0•0•Updated Mar 7, 2026Mar 7, 2026

    • NaRIBaS

      Public
      Shell
      •
      GNU General Public License v2.0
      •3•2•0•0•Updated Jan 24, 2026Jan 24, 2026

    • ElectrochemCommun_2025_power-law

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Sep 25, 2025Sep 25, 2025

    • SJM-in-pore

      Public
      Python
      •
      Creative Commons Zero v1.0 Universal
      •0•0•0•0•Updated Nov 2, 2024Nov 2, 2024

    • LOKT.02.048

      Public
      DFT calculations and MD simulations in (electro)chemistry
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •4•6•1•0•Updated May 29, 2021May 29, 2021

    • MP-FFs

      Public
      Force fields of biofriendly IL ions
      Python
      •1•1•0•0•Updated May 13, 2021May 13, 2021

    • potentialFromDDEC

      Public
      A script that calculates the potential drop, dipole correction and creates figures from the DDEC6 surface charges
      Python
      •2•1•0•0•Updated May 5, 2021May 5, 2021

    • XPS

      Public
      Theoretical XPS plotting
      Python
      •2•1•0•0•Updated May 4, 2021May 4, 2021

    • Zeff

      Public
      Effective nuclear charge calculation
      GNU General Public License v2.0
      •0•0•0•0•Updated Sep 25, 2020Sep 25, 2020

    • QuantumCapacitance

      Public
      Scripts for accounting for quantum capacitance in MD simulations analysis
      1•0•0•0•Updated Aug 12, 2019Aug 12, 2019

    • MD-IL

      Public
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Mar 27, 2018Mar 27, 2018

    • SCAN

      Public
      The data for the article "Performance of SCAN density functional method for a set of ionic liquids".
      Jupyter Notebook
      •1•1•0•0•Updated Apr 5, 2017Apr 5, 2017
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