| Ab initio, density functional theory, and semi-empirical calculations. | |
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MedLine Citation:
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PMID: 23034743 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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This chapter introduces the theory and applications of commonly used methods of electronic structure calculation, with particular emphasis on methods applicable for modelling biomolecular systems. This chapter is sectioned as follows. We start by presenting ab initio methods, followed by a treatment of density functional theory (DFT) and some recent advances in semi-empirical methods. Treatment of excited states as well as basis sets are also presented. |
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Authors:
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Mikael P Johansson; Ville R I Kaila; Dage Sundholm |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Methods in molecular biology (Clifton, N.J.) Volume: 924 ISSN: 1940-6029 ISO Abbreviation: Methods Mol. Biol. Publication Date: 2013 |
Date Detail:
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Created Date: 2012-10-04 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9214969 Medline TA: Methods Mol Biol Country: United States |
Other Details:
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Languages: eng Pagination: 3-27 Citation Subset: IM |
Affiliation:
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Department of Chemistry, University of Helsinki, Helsinki, Finland. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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