A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: Mixed basis set and ONIOM methods combined with a complete basis set extrapolation

Journal article

Peer reviewed

Seongho Moon and David A Case

Journal of computational chemistry, Vol.27(7), pp.825-836

05/2006

PMID: 16541428

Abstract

mixed basis set

NMR shielding parameters

ONIOM methods

peptides

quantum chemical models

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Title: A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: Mixed basis set and ONIOM methods combined with a complete basis set extrapolation
Creators: Seongho Moon - Scripps Research Institute
David A Case - Scripps Research Institute
Publication Details: Journal of computational chemistry, Vol.27(7), pp.825-836
Date published: 05/2006
Publisher: Wiley Subscription Services, Inc., A Wiley Company
Number of pages: 12
Academic Unit: Chemistry and Chemical Biology (SAS)
Language: English
Resource Type: Journal article
Identifiers: 991031716922104646