Representing and understanding geometric features of one-dimensional tunnel structures in solid inclusion compounds

Representing and understanding geometric features of one-dimensional tunnel structures in solid inclusion compounds

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...

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Veröffentlicht in:Journal of molecular graphics 1995-06, Vol.13 (3), p.138-141
Hauptverfasser: George, Ashley R., Harris, Kenneth D.M.
Format: Artikel
Sprache:eng
Schlagworte:
Crystallization
Models, Molecular
Molecular Conformation
Molecular Structure
Thiourea - chemistry
Urea - chemistry
Zeolites - chemistry
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Zusammenfassung: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 strctures, and potential areas of application of the methodology are discussed.
ISSN:0263-7855
DOI:10.1016/0263-7855(94)00016-L