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Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study

โœ Scribed by Tzonka Mineva; Sailaja Krishnamurty; Dennis R. Salahub; Annick Goursot


Book ID
112185620
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
877 KB
Volume
113
Category
Article
ISSN
0020-7608

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Density functional based vibrational stu
โœ Guntram Rauhut; Andrzej A. Jarzecki; Peter Pulay ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 242 KB ๐Ÿ‘ 2 views

The molecular rearrangement of benzofuroxan was studied by comparing calculated and experimental IR spectra, the latter taken before and ลฝ . during the reaction. All calculations were performed at the B3-LYPr6แސ31G d density functional level with a further refinement of the computed force constants ลฝ