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An ab initio study of the peptide bond formation between alanine and glycine: electron correlation effects on the structure and binding energy

โœ Scribed by Puspitapallab Chaudhuri; Sylvio Canuto


Book ID
114141759
Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
224 KB
Volume
577
Category
Article
ISSN
0166-1280

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๐Ÿ“œ SIMILAR VOLUMES


Potential energy surface of the system C
โœ A. Amore Bonapasta; M. Bossa; A. Lapiccirella ๐Ÿ“‚ Article ๐Ÿ“… 1981 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 266 KB

## Abstract Quantum mechanical computations on the potential energy surface of the system CO + O at an SCFโ€“MO __ab initio__ level are presented and discussed. The calculations are performed on a minimal basis set of atomic functions. Comparison with results obtained with extended basis sets are als