Popular repositories Loading

1. LOKT.02.048 LOKT.02.048 Public

   DFT calculations and MD simulations in (electro)chemistry

   Jupyter Notebook 6 4

2. NaRIBaS NaRIBaS Public

   Shell 2 3

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. XPS XPS Public

   Theoretical XPS plotting

   Python 1 2

6. potentialFromDDEC potentialFromDDEC Public

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

   Python 1 2