ions

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

Learning Universal Representations of Intermolecular Interactions with ATOMICA

quantifying specific ion effects through charge transfer models

python dft ions charge-transfer

ion hopping mechanism for pdb and lammps trj

ionic simulation pdb molecular-dynamics molecular-dynamics-simulation ions lammps md

The pkaESSRIM program

ions simulations spectra neutrons recoil irradiation pka radiation-effects

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