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• W2538162851 startingPage "8907" @default.
• W2538162851 abstract "We revisit the NMR shielding constants of a model 10-residue peptide system by investigating the use of Jensen’s NMR specialized basis sets and locally dense basis sets within the fragmentation molecular orbital scheme. It is found that this procedure can reproduce the shielding constants of a full calculation at only a fraction of the cost. Strategies for choosing fragments and complications that need to be considered within the method are discussed extensively." @default.
• W2538162851 created "2016-10-28" @default.
• W2538162851 creator A5021556977 @default.
• W2538162851 creator A5036058579 @default.
• W2538162851 date "2016-10-26" @default.
• W2538162851 modified "2023-10-09" @default.
• W2538162851 title "Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals and Locally Dense Basis Sets" @default.
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• W2538162851 doi "https://doi.org/10.1021/acs.jpca.6b09190" @default.
• W2538162851 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27753491" @default.
• W2538162851 hasPublicationYear "2016" @default.
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