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Molecular Mechanics Simulations in Structure Analysis of Intercalate VOPO4·2CH3CH2OH

✍ Scribed by Pavla Čapková; Daniel Janeba; Ludvík Beneš; Klára Melánová; Henk Schenk

Book ID
106240903
Publisher
Springer-Verlag
Year
1998
Tongue
English
Weight
431 KB
Volume
4
Category
Article
ISSN
1610-2940

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Study of Host–Guest Interactions in Inte
Study of Host–Guest Interactions in Intercalate Zr(HPO4)2·2CH3CH2OH using a Combination of Vibration Spectroscopy and Molecular Simulations
✍ Miroslava Trchová; Pavla Čapková; Pavel Matějka; Klára Melánová; Ludvı&#x030 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 679 KB

Vibration spectroscopy combined with molecular mechanics simulations has been used for the investigation of structural characteristics and host+guest interactions in -zirconium phosphate intercalated with ethanol. The strategy of investigation is based on the comparison of infrared and Raman spectra