Towards an Accurate Prediction of Nitrogen Chemical Shifts by Density Functional Theory and Gauge‐Including Atomic Orbital-Reference-Cited by-同舟云学术

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Towards an Accurate Prediction of Nitrogen Chemical Shifts by Density Functional Theory and Gauge‐Including Atomic Orbital

Published:2018-11-19 Issue:2 Volume:2 Page:1800148
ISSN:2513-0390
Container-title:Advanced Theory and Simulations
language:en
Short-container-title:Adv. Theory Simul.

Author:

Gao Peng¹²,Wang Xingyong¹²^ORCID,Yu Haibo¹²³^ORCID

Affiliation:

1. School of Chemistry and Molecular Bioscience University of Wollongong Wollongong NSW 2522 Australia

2. Molecular Horizons University of Wollongong Wollongong NSW 2522 Australia

3. Illawarra Health and Medical Research Institute Northfields Avenue Wollongong NSW 2522 Australia

Funder

Australian Research Council

National Computational Infrastructure

Publisher

Wiley

Subject

Multidisciplinary,Modelling and Simulation,Numerical Analysis,Statistics and Probability

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/adts.201800148

Reference30 articles.

1. Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

2. Perspective on Norman Ramsey's theories of NMR chemical shifts and nuclear spin-spin coupling

3. Self-consistent perturbation theory of diamagnetism

4. Electron-Correlated Approaches for the Calculation of NMR Chemical Shifts

5. Computational Analysis of Solvent Effects in NMR Spectroscopy

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