MD and metadynamics input files for "First Water-to-Ligand Substitution Dictates Co2+/Ni2+ Extraction Selectivity"

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Kailong Zhang
DOI: 10.5281/zenodo.18146475
Cited by: 0

Abstract

This repository contains input files for molecular dynamics simulations and well-tempered metadynamics used in the manuscript "First Water-to-Ligand Substitution Dictates Co2+/Ni2+ Extraction Selectivity".

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
4 January 2026
Document type
Dataset