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    11 repositories

    • SJM-in-pore

      Public
      Python
      •
      Creative Commons Zero v1.0 Universal
      •0•0•0•0•Updated Oct 21, 2024Oct 21, 2024

    • 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 13, 2024Mar 13, 2024

    • NaRIBaS

      Public
      Shell
      •
      GNU General Public License v2.0
      •5•2•0•0•Updated Jul 2, 2023Jul 2, 2023

    • LOKT.02.048

      Public
      DFT calculations and MD simulations in (electro)chemistry
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •3•2•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
      •1•1•0•0•Updated May 5, 2021May 5, 2021

    • XPS

      Public
      Theoretical XPS plotting
      Python
      •2•0•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