LAMMPS inputs and data files

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

A Julia package for accessing chemical elements data.

This code allows users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure.

List of ions for 68k TI calculators

Just something for me to practive chemistry

quantifying specific ion effects through charge transfer models

ion hopping mechanism for pdb and lammps trj

Package used in my master thesis to analyze the behaviour of H3O and OH ions in water, with a focus on the recombination process.

GROMACS tutorials for both beginners and advanced users

PLUMED-patched GROMACS molecular dynamics simulations repository used for my anti-scaling research project in the Wang Group.

The pkaESSRIM program

This repository is a gift to my Pure Chemistry teacher. This repository is a game that allows you to guess ions by running tests.