NMR CASTEP Scientific References

1. F. Mauri, B.G. Pfrommer, and S.G. Louie,
   Ab-initio theory of NMR chemical shifts in solids and liquids,
   Phys. Rev. Lett. 77 (1996) 5300.
2. T. Gregor, F. Mauri, and Roberto Car,
   A comparison of method for the calculation of NMR chemical shifts,
   J. Chem. Phys 111 (1999) 1815.
3. F. Mauri, N. Vast, and C.J. Pickard,
   Atomic structure of icosahedral B₄C boron carbide from a first principles analysis of NMR spectra,
   Phys. Rev. Lett. 87 (2001) 085506-1.
4. C.J. Pickard and F. Mauri,
   All-electron magnetic response with pseudopotentials: NMR chemical shifts,
   Phys. Rev. B 63 (2001) 245101.
5. C.J. Pickard and F. Mauri,
   Nonlocal pseudopotentials and magnetic fields,
   Phys. Rev. Lett. 91 (2003) 196401-1.
6. J.R. Yates, C.J. Pickard, and M.C. Payne,
   Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation,
   J. Chem. Phys. 118 (2003) 5746.
7. M. Profeta, F. Mauri, and C.J. Pickard,
   Accurate first principles prediction of ¹⁷O NMR parameters in SiO₂: assignment of the zeolite ferrierite spectrum,
   J. Am. Chem. Soc. 125 (2003) 541.
8. I. Farnan, E. Balan, C.J. Pickard, and F. Mauri,
   The effect of radiation damage on local structure in the crystalline fraction of ZrSiO₄: Investigating the ²⁹Si NMR response to pressure in zircon and reidite,
   American Minerologist 88 (2003) 1663.
9. E. Balan, F. Mauri, C.J. Pickard, I. Farnan, and G. Calan,
   The aperiodic states of zircon: an ab initio molecular dynamics study,
   American Minerologist 88 (2003) 1769.
10. R. K. Harris,
    NMR crystallography: the use of chemical shifts,
    Solid State Sciences 6 (2004) 1025–1037.
11. J.R. Yates, C.J. Pickard, M.C. Payne, R. Dupree, M. Profeta, and F. Mauri,
    Theoretical investigation of oxygen-17 NMR shielding and electric field gradients in glutamic acid polymorphs,
    J. Phys. Chem. A 108 (2004) 6032.
12. Christel Gervais, Ray Dupree, Kevin J. Pike, Christian Bonhomme, Mickae1 Profeta, Chris J. Pickard, and Francesco Mauri,
    Combined First-Principles Computational and Experimental Multinuclear Solid-State NMR Investigation of Amino Acids,
    J. Chem. Phys. B. 109 (2005) 6960–6969 ( abstract )
13. Robin K. Harris et al.,
    Structural Studies of the Polymorphs of Carbamazepine, Its Dihydrate, and Two Solvates,
    Org. Process Res. Dev. 9 (2005) 902–910 ( abstract )
14. Jorge Gonzalez, R. Nandini Devi, David P. Tunstall, Paul A. Cox, Paul A. Wright,
    Deuterium NMR studies of framework and guest mobility in the metal-organic framework compound MOF-5, Zn₄O(O₂CC₆H₄CO₂)₃,
    Microporous and Mesoporous Materials 84 (2005) 97–104 ( abstract )
15. Robin K. Harris, Phuong Y. Ghi, Robert B. Hammond, Cai Yun Ma, Kevin J. Roberts, Jonathan R. Yates, Chris J. Pickard,
    Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide,
    Magnetic Resonance in Chemistry 44 (2005) 325–333 ( abstract )
16. Jonathan R. Yates et al.,
    An Investigation of Weak CH...O Hydrogen Bonds in Maltose Anomers by a Combination of Calculation and Experimental Solid-State NMR Spectroscopy,
    J. Am. Chem. Soc. 127 (2005) 10216–102203 ( abstract )
17. Eva Zurek, Chris J. Pickard, Brian Walczak, and Jochen Autschbach,
    Density Functional Study of the ¹³C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes,
    J. Phys. Chem. B 110 (2006) 11995–120040 ( abstract )
18. L. Truflandier, M. Paris, C. Payen, and F. Boucher,
    First-Principles Calculations within Periodic Boundary Conditions of the NMR Shielding Tensor for a Transition Metal Nucleus in a Solid State System: The Example of ⁵¹V in AlVO₄,
    J. Phys. Chem. B 110 (2006) 21403–21407 ( abstract )
19. J.W. Zwanziger, U. Werner-Zwanziger, J.L. Shaw, C. So,
    Stress, strain, and NMR,
    Solid State Nuclear Magnetic Resonance 29 (2006) 113–118 ( abstract )
20. Robin K. Harris, S. A. Joyce, Chris J. Pickard, Sylvian Cadars and Lyndon Emsley,
    Assigning carbon-13 NMR spectra to crystal structures by the INADEQUATE pulse sequence and first principles computation: a case study of two forms of testosterone,
    Phys. Chem. Chem. Phys. 8 (2006) 137–143 ( abstract )
21. Nicolas Mifsud, Benedicte Elena, Chris J. Pickard, Anne Lesage and Lyndon Emsley,
    Assigning powders to crystal structures by high-resolution ¹H–¹H double quantum and ¹H–¹³C J-INEPT solid-state NMR spectroscopy and first principles computation. A case study of penicillin G,
    Phys. Chem. Chem. Phys. 8 (2006) 3418–3422 ( abstract )
22. Sharon E. Ashbrook, Laurent Le Polles, Regis Gautier, Chris J. Pickard and Richard I. Walton,
    ²³Na multiple-quantum MAS NMR of the perovskites NaNbO₃ and NaTaO₃,
    Phys. Chem. Chem. Phys. 8 (2006) 3423–3431 ( abstract )
23. Eva Zurek, Chris J. Pickard, and Jochen Autschbach,
    A Density Functional Study of the ¹³C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes,
    J. Am. Chem. Soc. 129 (2007) 4430–4439 ( abstract )
24. Robin K. Harris et al.,
    NMR crystallography of oxybuprocaine hydrochloride, Modification IIA^o,
    Phys. Chem. Chem. Phys. 9 (2007) 360–368 ( abstract )
25. Sharon E. Ashbrook et al.,
    First-principles calculations of solid-state ¹⁷O and ²⁹Si NMR spectra of Mg₂SiO₄ polymorphs,
    Phys. Chem. Chem. Phys. 9 (2007) 1587–1598 ( abstract )
26. Andrew J. Robbins et al.,
    Combining insights from solid-state NMR and first principles calculation: applications to the ¹⁹F NMR of octafluoronaphthalene,
    Phys. Chem. Chem. Phys. 9 (2007) 2389–2396 ( abstract )
27. David L. Bryce, Elijah B. Bultz,
    Alkaline Earth Chloride Hydrates: Chlorine Quadrupolar and Chemical Shift Tensors by Solid-State NMR Spectroscopy and Plane Wave Pseudopotential Calculations,
    Chemistry - A European Journal 13 (2007) 4786–4796 ( abstract )
28. Bettina V. Lotsch et al.,
    Unmasking Melon by a Complementary Approach Employing Electron Diffraction, Solid-State NMR Spectroscopy, and Theoretical Calculations - Structural Characterization of a Carbon Nitride Polymer,
    Chemistry - A European Journal 13 (2007) 4969–4980 ( abstract )
29. Chris J. Pickard, Elodie Salager, Guido Pintacuda, Benedicte Elena and Lyndon Emsley,
    Resolving Structures from Powders by NMR Crystallography Using Combined Proton Spin Diffusion and Plane Wave DFT Calculations,
    J. Am. Chem. Soc. 129 (2007) 8932–8933 ( abstract )
30. Alan Wong, Gary Thurgood, Ray Dupree and Mark E. Smith,
    A first-principles computational ¹⁷O NMR investigation of metal ion-oxygen interactions in carboxylate oxygens of alkali oxalates,
    Chemical Physics 337 (2007) 144–1502 ( abstract )
31. Sharon E. Ashbrook et al.,
    ¹⁷O and ²⁹Si NMR Parameters of MgSiO₃ Phases from High-Resolution Solid-State NMR Spectroscopy and First-Principles Calculations,
    J. Am. Chem. Soc. 129 (2007) 13213–13224 ( abstract )
32. Robin K. Harris, Paul Hodgkinson, Chris J. Pickard, Jonathan R. Yates and Vadim Zorin,
    Chemical shift computations on a crystallographic basis: some reflections and comments,
    Magnetic Resonance in Chemistry 46 (2007) S174–S186 ( abstract )
33. Lionel Truflandier, Michael Paris, and Florent Boucher,
    Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method,
    Physical Review B 76 (2007) 035102 ( abstract )
34. Helen Chappell, Melinda Duer, Nicholas Groom, Chris Pickard and Paul Bristowe,
    Probing the surface structure of hydroxyapatite using NMR spectroscopy and first principles calculations,
    Phys. Chem. Chem. Phys. 10 (2008) 600–606 ( abstract )
35. Robin K. Harris et al.,
    Characterization of Polymorphs and Solvates of Terbutaline Sulfate,
    Cryst. Growth Des. 8 (2008) 80–90 ( abstract )
36. J. J. Harrison, C. Y. Chan, A. Onopchenko, A. R. Pradhan and M. Petersen,
    Neutral zinc(II) O,O-di-alkyldithiophosphates - variable temperature ³¹P NMR and quantum chemical study of the ZDDP monomer-dimer equilibrium,
    Magnetic Resonance in Chemistry 46 (2008) 115–124 ( abstract )
37. M. Jochum, U. Werner-Zwanziger, and J. W. Zwanziger,
    Observable effects of mechanical stress induced by sample spinning in solid state nuclear magnetic resonance,
    Journal of Chemical Physics 128 (2008) 052304 ( abstract )
38. Anne-Christine Uldry et al.,
    Quantifying Weak Hydrogen Bonding in Uracil and 4-Cyano-4'-ethynylbiphenyl: A Combined Computational and Experimental Investigation of NMR Chemical Shifts in the Solid State,
    J. Am. Chem. Soc. 130 (2008) 945–954 ( abstract )
39. Sabyasachi Sen and Jean Tangeman,
    Evidence for anomalously large degree of polymerization in Mg₂SiO₄ glass and melt,
    American Mineralogist 93 (2008) 946–949 ( abstract )
40. Eva Zurek, Chris J. Pickard, and Jochen Autschbach,
    Determining the Diameter of Functionalized Single-Walled Carbon Nanotubes with ¹³C NMR: A Theoretical Study,
    J. Phys. Chem. C 112 (2008) 9267–9271 ( abstract )
41. Luis Mafra et al.,
    Characterization of Layered γ-Titanium Phosphate (C₂H₅NH₃)[Ti(H_1.5PO₄)(PO₄)]₂.H₂O Intercalate: A Combined NMR, Synchrotron XRD, and DFT Calculations Study,
    Chemistry of Materials 20 (2008) 3944–3953 ( abstract )
42. David L. Bryce, Elijah B. Bultz, and Dominic Aebi,
    Calcium-43 Chemical Shift Tensors as Probes of Calcium Binding Environments. Insight into the Structure of the Vaterite CaCO₃ Polymorph by ⁴³Ca Solid-State NMR Spectroscopy,
    J. Am. Chem. Soc. 130 (2008) 9282–9292 ( abstract )
43. Eva Zurek, Chris J. Pickard, and Jochen Autschbach,
    Density Functional Study of the ¹³C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone-Wales Defects,
    J. Phys. Chem. C 112 (2008) 11744–11750 ( abstract )
44. Sharon E. Ashbrook, Marica Cutajar, Chris J. Pickard, Richard I. Walton and Stephen Wimperis,
    Structure and NMR assignment in calcined and as-synthesized forms of AlPO-14: a combined study by first-principles calculations and high-resolution ²⁷Al-³¹P MAS NMR correlation,
    Phys. Chem. Chem. Phys. 10 (2008) 5754–5764 ( abstract )
45. Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, and Steven P. Brown,
    Density Functional Theory Calculations of Hydrogen-Bond-Mediated NMR J Coupling in the Solid State,
    J. Am. Chem. Soc. 130 (2008) 12663–12670 ( abstract )
46. Lin Lai et al.,
    First-Principles Calculation of ¹³C NMR Chemical Shifts of Infinite Single-Walled Carbon Nanotubes: New Data for Large-Diameter and Four-Helical Nanotubes,
    J. Phys. Chem. C 112 (2008) 16417–16421 ( abstract )
47. L. Seyfarth et al.,
    Structure elucidation of cyameluric acid by combining solid-state NMR spectroscopy, molecular modeling and direct-space methods,
    Journal of Molecular Structure 889 (2008) 217–228 ( abstract )
48. Sabyasachi Sen,
    Density functional theory calculations of ¹¹B NMR parameters in crystalline borates,
    Molecular Simulation 34 (2008) 1115–1120 ( abstract )