Data for "Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2"

This repository provides the original datasets for the manuscript "Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2". It includes the original experimental data as well as the iPython Notebooks used to treat it in "Data_and_Analysis.zip" (see readme in individual folders for precise information), the datasets for the structure search and molecular dynamics calculations in "structure_search_and_MD.zip", as well as the data for the DFT calculations for the projected electronic density of states (PDoS) and the orbital densities of Fig.5 and 8 in "fig5.zip" and "fig8.zip", respectively.