First
Principles Calculation of Nuclear Magnetic Resonance Parameters
Jonathan R. Yates
1999-2003 Cavendish Laboratory, University of Cambridge
Supervisor: Prof Mike. Payne
Examiners: Dr Chris Pickard, Prof Robin Harris
Sometimes people ask me for a copy of my thesis. It is much better to read the published papers (fewer errors!) Chapters 3, 5 and 6 became the following three papers.
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Calculation of NMR Chemical Shifts for extended systems using Ultrasoft Pseudopotentials
Jonathan R. Yates, Chris J. Pickard, and Francesco Mauri.
Physical Review B 76, 024401 (2007) http://link.aps.org/abstract/PRB/v76/e024401
- Theoretical Investigation of Oxygen-17 NMR Shielding and Electric Field Gradients in Glutamic Acid Polymorphs
Jonathan R. Yates, Chris J. Pickard, Mike C. Payne, Ray Dupree, Mickael Profeta and Francesco Mauri
J. Phys. Chem. A, 108 6032-6037 (2004), http://dx.doi.org/10.1021/jp049362+ - Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation
Jonathan R. Yates, Chris J. Pickard, Mike C. Payne and Francesco Mauri
J. Chem. Phys. 118, 5746-5743 (2003), http://dx.doi.org/10.1063/1.1541625
Chapter 4 is un-published, so I have made it available here. (Historically I did this work in 2000, before the other three chapters). Porphyrins and Ring Currents postcript and pdf