Supporting information for: "Impacts of the Imidazolate Linker Substitution (CH3, Cl or Br) on the Structural and Adsorptive Properties of ZIF-8"

DOI10.5281/zenodo.10116392Zenodo10116392MaRDI QIDQ6700060FDOQ6700060

Dataset published at Zenodo repository.

François-Xavier Coudert, Guillaume Fraux

Publication date: 12 November 2023

Copyright license: Creative Commons Attribution 4.0 International

Description

Simulation output for each system in a .tar.xz file, containing four files:*.pos.xyz: trajectory in XYZ format*.vel.xyz: velocities at each step in XYZ format*.frc.xyz: forces at each step in XYZ format*.stress: stress matrix at each stepInitial conformation for ab initio simulations are provided as .pdb files.

This page was built for dataset: Supporting information for: "Impacts of the Imidazolate Linker Substitution (CH3, Cl or Br) on the Structural and Adsorptive Properties of ZIF-8"