Keywordsintramolecular H-bond; amide; B3LYP; natural bond orbital (NBO); molecular dynamics; titania; water; diffusivity; cyclodextrins; inclusion complexes; crystallization; structural disorder; [FHF]− anion; crystal structures; hydrogen bond; electron charge transfer; Quantum Theory of Atoms in Molecules; Natural Bond Orbitals method; hydrogen bonding; constructor graph; crystal engineering; pattern analysis; phosphoryl compounds; hydrogen bonds; pnicogen bonds; CSD; ab initio calculations; structures and binding energies; charge-transfer energies; EOM-CCSD spin-spin coupling constants; hydrogen-bonded network; phosphonate-carboxylate; symmetric hydrogen bond; crystal engineering; charge-assisted H-bonds; hydrogen-bonded network; anionic coordination polymer; crystal engineering; charge-assisted H-bonds; H-bonding; tetrel bonding; PDB search; ab initio calculations; hydrogen storage materials; non-covalent interactions; dihydrogen bonds; charge and energy decomposition ETS-NOCV; nitro group; crystal structures; hydrogen bond; Voronoi deformation density; energy decomposition analysis (EDA); hydrogen bonds; halides; azamacrocyclic receptor; DFT; hydrogen-bridged rings; hydrogen bonds; stacking; isomorphism; crystal structures; supramolecular sheets; hydrogen bond; halogen bond; synthesis; diacetylene; bromodiyne; terminal alkyne; DFT theoretical calculation; hydrogen bonds; atomic polarizabilities; optical properties; electron density; crystal structure; hydrogen bond; topology; geometry optimization; barbiturates; benznidazole; hydrogen bond; crystal structure; hydrogen bond; crystal structure; quantum chemical calculations; noncovalent interactions
