Journal Article Research Support, Non-U.S. Gov't conceptual density functional theory AILFT DFT Dewar‐Chatt‐Duncanson model Diels-Alder reaction ETS‐NOCV analysis FLP NBO analysis PIO and EDA‐NOCV Review Solvents Wiberg bond index (WBI) ab initio molecular dynamics simulations activation strain model atomic clusters bond activation bonobo optimizer clathrate hydrates confinement cucurbit[7]uril density functional theory electrophilicity index energy decomposition analysis energy decomposition analysis (EDA) global optimization global reactivity descriptors host-guest interaction host-guest system