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Computational 1 H NMR: Part 1. Theoretical background
Author(s) -
Krivdin Leonid
Publication year - 2019
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4876
Subject(s) - chemistry , computational chemistry , basis set , field (mathematics) , basis (linear algebra) , nuclear magnetic resonance , density functional theory , physics , mathematics , pure mathematics , geometry
This is the first of three closely interrelated reviews prepared for Magnetic Resonance in Chemistry dealing accordingly with theoretical background, chemical applications, and biochemical studies by means of computational 1 H NMR. Presented in the first part of the review is a general outline of the modern theoretical methods and accuracy factors of computational 1 H NMR involving locally dense basis set schemes, solvent effects, vibrational corrections, and relativistic effects performed at the DFT and/or nonempirical levels. This review is dedicated to Professor Stephan Sauer in view of his invaluable contribution to the field of computational NMR.