title: Representing and understanding geometric features of one-dimensional tunnel structures in solid inclusion compounds.
abstract: A computational method is presented for probing geometric, topological, and structural characteristics of one-dimensional tunnel structures in solid inclusion compounds. The method is illustrated for the urea and thiourea inclusion compounds, highlighting important structural differences between the urea and thiourea tunnel structures, and potential areas of application of the methodology are discussed.
authors.affiliation: Department of Chemistry, University College London, U.K.
authors.forename: A R
authors.initials: AR
authors.lastname: George
authors.forename: K D
authors.initials: KD
authors.lastname: Harris
mesh_terms: D003460:Crystallization; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D013890:Thiourea / Q000737:chemistry; D014508:Urea / Q000737:chemistry; D017641:Zeolites / Q000737:chemistry
chemical_list: D017641:Zeolites; D014508:Urea; D013890:Thiourea