Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
Supplementary dataset in support of the manuscript "Influence of beta-Cyclodextrin Methylation on Host-Guest Complex Stability: A Theoretical Study of Intra- and Intermolecular Interactions as well as
Bader’s quantum theory of atoms in molecules (QTAIM) and chemical graph theory, merged in the localization–delocalization matrices (LDMs) and the electron-density-weighted connectivity matrices (EDWCM
