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Insights into amine-based CO2capture: an ab initio self-consistent reaction field investigation

✍ Scribed by Phil Jackson; Ariana Beste; Moetaz Attalla

Publisher
Springer
Year
2010
Tongue
English
Weight
653 KB
Volume
22
Category
Article
ISSN
1040-0400

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Conformational properties of a model alanyl dipeptide and of alanine-derived oligopeptides: Effects of solvation in water and in organic solventsβ€”A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation
✍ Nohad Gresh; Gilles Tiraboschi; Dennis R. Salahub πŸ“‚ Article πŸ“… 1998 πŸ› Wiley (John Wiley & Sons) 🌐 English βš– 286 KB πŸ‘ 2 views

A f/c conformational energy map of a model alanyl dipeptide is first drawn using the SIBFA (Sum of Interactions Between Fragments Ab initio computed) procedure [N. Gresh, P. Claverie and A.