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@vilab-tartu

vilab

Vladislav Ivanistsev's lab

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  1. LOKT.02.048 LOKT.02.048 Public

    DFT calculations and MD simulations in (electro)chemistry

    Jupyter Notebook 2 3

  2. NaRIBaS NaRIBaS Public

    Shell 2 5

  3. SCAN SCAN Public

    The data for the article "Performance of SCAN density functional method for a set of ionic liquids".

    Jupyter Notebook 1 1

  4. MP-FFs MP-FFs Public

    Force fields of biofriendly IL ions

    Python 1 1

  5. potentialFromDDEC potentialFromDDEC Public

    A script that calculates the potential drop, dipole correction and creates figures from the DDEC6 surface charges

    Python 1 1

  6. MD-IL MD-IL Public

    Jupyter Notebook 1

Repositories

Showing 10 of 11 repositories
  • SJM-in-pore Public
    vilab-tartu/SJM-in-pore’s past year of commit activity
    Python 0 CC0-1.0 0 0 0 Updated Oct 21, 2024
  • test_models Public

    In this repository you will find some basic models for testing calculations

    vilab-tartu/test_models’s past year of commit activity
    Python 0 CC0-1.0 0 0 0 Updated Mar 13, 2024
  • NaRIBaS Public
    vilab-tartu/NaRIBaS’s past year of commit activity
    Shell 2 GPL-2.0 5 0 0 Updated Jul 2, 2023
  • LOKT.02.048 Public

    DFT calculations and MD simulations in (electro)chemistry

    vilab-tartu/LOKT.02.048’s past year of commit activity
    Jupyter Notebook 2 GPL-3.0 3 1 0 Updated May 29, 2021
  • MP-FFs Public

    Force fields of biofriendly IL ions

    vilab-tartu/MP-FFs’s past year of commit activity
    Python 1 1 0 0 Updated May 13, 2021
  • potentialFromDDEC Public

    A script that calculates the potential drop, dipole correction and creates figures from the DDEC6 surface charges

    vilab-tartu/potentialFromDDEC’s past year of commit activity
    Python 1 1 0 0 Updated May 5, 2021
  • XPS Public

    Theoretical XPS plotting

    vilab-tartu/XPS’s past year of commit activity
    Python 0 2 0 0 Updated May 4, 2021
  • Zeff Public

    Effective nuclear charge calculation

    vilab-tartu/Zeff’s past year of commit activity
    0 GPL-2.0 0 0 0 Updated Sep 25, 2020
  • QuantumCapacitance Public

    Scripts for accounting for quantum capacitance in MD simulations analysis

    vilab-tartu/QuantumCapacitance’s past year of commit activity
    0 1 0 0 Updated Aug 12, 2019
  • MD-IL Public
    vilab-tartu/MD-IL’s past year of commit activity
    Jupyter Notebook 0 GPL-3.0 1 0 0 Updated Mar 27, 2018
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