NMR CASTEP Scientific References

2011

• Thorsten Goebel, Yurii Prots, Alim Ormeci, Oliver Pecher, Frank Haarmann,
  Synthesis, Crystal Structure and Chemical Bonding of the Zintl Phase Rb₇NaSi₈,
  Zeitschrift fur anorganische und allgemeine Chemie 637 (2011) 1982–1991 ( abstract )
• Abil E. Aliev et al.,
  High-Resolution Solid-State ²H NMR Spectroscopy of Polymorphs of Glycine,
  J. Phys. Chem. A 115 (2011) 12201–12211 ( abstract )
• Frederic A. Perras, David L. Bryce,
  Residual dipolar coupling between quadrupolar nuclei under magic-angle spinning and double-rotation conditions,
  Journal of Magnetic Resonance 213 (2011) 82–89 ( abstract )
• Pooja M. Panchmatia et al.,
  Oxygen Defects and Novel Transport Mechanisms in Apatite Ionic Conductors: Combined ¹⁷O NMR and Modeling Studies,
  Angewandte Chemie International Edition 50 (2011) 9328–9333 ( abstract )
• Jerome Cuny et al.,
  ⁹⁵Mo nuclear magnetic resonance parameters of molybdenum hexacarbonyl from density functional theory: appraisal of computational and geometrical parameters,
  Physical Chemistry Chemical Physics 13 (2011) 19471–19479 ( abstract )
• Xenia Filip, Gheorghe Borodi and Claudiu Filip,
  Testing the limits of sensitivity in a solid-state structural investigation by combined X-ray powder diffraction, solid-state NMR, and molecular modelling,
  Physical Chemistry Chemical Physics 13 (2011) 17978–17986 ( abstract )
• Tina Ukmar, Venceslav Kaucic and Gregor Mali,
  Solid-State NMR Spectroscopy and First-Principles Calculations: a Powerful Combination of Tools for the Investigation of Polymorphism of Indomethacin,
  Acta Chimica Slovenica 58 (2011) 425–433 ( article )
• Aymeric Sadoc et al.,
  NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations,
  Physical Chemistry Chemical Physics 13 (2011) 18539–18550 ( abstract )
• P. Vajeeston, P. Ravindran, and H. Fjellvag,
  Phonon, IR, and Raman Spectra, NMR Parameters, and Elastic Constant Calculations for AlH₃ Polymorphs,
  J. Phys. Chem. A 115 (2011) 10708–10719 ( abstract )
• Frederic Blanc, Derek S. Middlemiss, Zhehong Gan, and Clare P. Grey,
  Defects in Doped LaGaO₃ Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics,
  Journal of the American Chemical Society 133 (2011) 17662–17672 ( abstract )
• Luke A. O'Dell, Christopher I. Ratcliffe,
  ¹⁴N magic angle spinning overtone NMR spectra,
  Chemical Physics Letters 514 (2011) 168–173 ( abstract )
• L. Spencer et al.,
  Structural analysis of lanthanum-containing battery materials using ¹³⁹La solid-state NMR,
  Canadian Journal of Chemistry 89 (2011) 1105–1117 ( abstract )
• Alan Wong, Mark E. Smith, Victor Terskikh, Gang Wu,
  Obtaining accurate chemical shifts for all magnetic nuclei (¹H, ¹³C, ¹⁷O, and ²⁷Al) in tris(2,4-pentanedionato-O,O')aluminium(III) - A solid-state NMR case study,
  Canadian Journal of Chemistry 89 (2011) 1087–1094 ( abstract )
• Peter J. Pallister, Igor L. Moudrakovski, John A. Ripmeester,
  High-field multinuclear solid-state nuclear magnetic resonance (NMR) and first principle calculations in MgSO₄ polymorphs,
  Canadian Journal of Chemistry 89 (2011) 1076–1086 ( abstract )
• Glenn H. Penner, Renee Webber, Luke A. O'Dell,
  A multinuclear NMR and quantum chemical study of solid trimethylammonium chloride,
  Canadian Journal of Chemistry 89 (2011) 1036–1046 ( abstract )
• Bryan E.G. Lucier, Alex R. Reidel, Robert W. Schurko,
  Multinuclear solid-state NMR of square-planar platinum complexes - Cisplatin and related systems,
  Canadian Journal of Chemistry 89 (2011) 919–937 ( abstract )
• Andreas Brinkmann, Mattias Eden,
  Estimating internuclear distances between half-integer quadrupolar nuclei by central-transition double-quantum sideband NMR spectroscopy,
  Canadian Journal of Chemistry 89 (2011) 892–899 ( abstract )
• Rebecca P. Chapman, Jennifer R. Hiscock, Philip A. Gale, David L. Bryce,
  A solid-state ^35/37Cl NMR study of a chloride ion receptor and a GIPAW-DFT study of chlorine NMR interaction tensors in organic hydrochlorides,
  Canadian Journal of Chemistry 89 (2011) 822–834 ( abstract )
• Jianfeng Zhu, Yining Huang,
  A natural abundance solid-state ²⁵Mg NMR study of layered magnesium phosphates,
  Canadian Journal of Chemistry 89 (2011) 803–813 ( abstract )
• Cory M. Widdifield, David L. Bryce,
  A multinuclear solid-state magnetic resonance and GIPAW DFT study of anhydrous calcium chloride and its hydrates,
  Canadian Journal of Chemistry 89 (2011) 754–763 ( abstract )
• Darren H. Brouwer, Kevin P. Langendoen, Quentin Ferrant,
  Measurement and calculation of ¹³C chemical shift tensors in α-glucose and α-glucose monohydrate,
  Canadian Journal of Chemistry 89 (2011) 737–744 ( abstract )
• John M. Griffin, Andrew J. Berry, c, Sharon E. Ashbrook,
  Observation of "hidden" magnesium: First-principles calculations and ²⁵Mg solid-state NMR of enstatite,
  Solid State Nuclear Magnetic Resonance 40 (2011) 91–99 ( abstract )
• Charlotte Mellier et al.,
  Characterization and Properties of Novel Gallium-Doped Calcium Phosphate Ceramics,
  Inorganic Chemistry 50 (2011) 8252–8260 ( abstract )
• Andre Sutrisno, Li Liu, Jun Xu and Yining Huang,
  Natural abundance solid-state ⁶⁷Zn NMR characterization of microporous zinc phosphites and zinc phosphates at ultrahigh magnetic field,
  Physical Chemistry Chemical Physics 13 (2011) 16606–16617 ( abstract )
Frederic Angeli, Olivier Villain, Sophie Schuller, Simona Ispas, Thibault Charpentier,
Insight into sodium silicate glass structural organization by multinuclear NMR combined with first-principles calculations,
Geochimica et Cosmochimica Acta 75 (2011) 2453–2469 ( abstract )
• Thibault Charpentier,
  The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids,
  Solid State Nuclear Magnetic Resonance 40 (2011) 1–20 ( abstract )
• Radoslaw M Kowalczyk et al.,
  A variable temperature solid-state nuclear magnetic resonance, electron paramagnetic resonance and Raman scattering study of molecular dynamics in ferroelectric fluorides,
  Journal of Physics: Condensed Matter 23 (2011) 315402 ( abstract )
• O. B. Lapina, D. F. Khabibulin, V. V. Terskikh,
  Multinuclear NMR study of silica fiberglass modified with zirconia,
  Solid State Nuclear Magnetic Resonance 39 (2011) 47–57 ( abstract )
• Alan Wong et al.,
  Ultra-high resolution ¹⁷O solid-state NMR spectroscopy of biomolecules: A comprehensive spectral analysis of monosodium L-glutamate·monohydrate,
  Physical Chemistry Chemical Physics 13 (2011) 12213–12224 ( abstract )
• John M. Griffin et al.,
  ⁷⁷Se Solid-State NMR of Inorganic and Organoselenium Systems: A Combined Experimental and Computational Study,
  J. Phys. Chem. C 115 (2011) 10859–10872 ( abstract )
• Mikhail Kibalchenko, Jonathan R. Yates, Carlo Massobrio, and Alfredo Pasquarello,
  Structural Composition of First-Neighbor Shells in GeSe₂ and GeSe₄ Glasses from a First-Principles Analysis of NMR Chemical Shifts,
  J. Phys. Chem. C 115 (2011) 7755–7759 ( abstract )
• Karen E. Johnston, John M. Griffin, Richard I. Walton, Daniel M. Dawson, Philip Lightfoot and Sharon E. Ashbrook,
  ⁹³Nb NMR and DFT investigation of the polymorphs of NaNbO₃,
  Physical Chemistry Chemical Physics 13 (2011) 7565–7576 ( abstract )
• Mikhail Kibalchenko, Mike C. Payne, and Jonathan R. Yates,
  Magnetic Response of Single-Walled Carbon Nanotubes Induced by an External Magnetic Field,
  ACS Nano 5 (2011) 537–545 ( abstract )
• Raquel Lizarraga, Erik Holmstrom, Stephen C. Parker, and Corinne Arrouvel,
  Structural characterization of amorphous alumina and its polymorphs from first-principles XPS and NMR calculations,
  Physical Review B 83 (2011) 094201 ( abstract )
• Martin Dracinsky, Petr Jansa, Kari Ahonen, Milos Budesinsky,
  Tautomerism and the Protonation/Deprotonation of Isocytosine in Liquid- and Solid-States Studied by NMR Spectroscopy and Theoretical Calculations,
  European Journal of Organic Chemistry (2011) 1544–1551 ( abstract )
• Charlotte Martineau et al.,
  Structure Resolution of Ba₅Al₃F₁₉ and Investigation of Fluorine Ion Dynamics by Synchrotron Powder Diffraction, Variable-Temperature Solid-State NMR, and Quantum Computations,
  Inorganic Chemistry 50 (2011) 2644–2653 ( abstract )
• Amandine Cadiau et al.,
  ZnAlF₅·[TAZ]: an Al fluorinated MOF of MIL-53(Al) topology with cationic {Zn(1,2,4 triazole)}²⁺ linkers,
  Journal of Materials Chemistry 21 (2011) 3949–3951 ( abstract )
• Luke A. O'Dell, Robert W. Schurko, Kristopher J. Harris, Jochen Autschbach, and Christopher I. Ratcliffe,
  Interaction Tensors and Local Dynamics in Common Structural Motifs of Nitrogen: A Solid-State ¹⁴N NMR and DFT Study,
  Journal of the American Chemical Society 133 (2011) 527–546 ( abstract )
• Iker del Rosal, Lionel Truflandier, Romuald Poteau, and Iann C. Gerber,
  A Density Functional Theory Study of Spectroscopic and Thermodynamic Properties of Surfacic Hydrides on Ru (0001) Model Surface: The Influence of the Coordination Modes and the Coverage,
  J. Phys. Chem. C 115 (2011) 2169–2178 ( abstract )
• Luke A. O'Dell and Christopher I. Ratcliffe,
  Crystal Structure Based Design of Signal Enhancement Schemes for Solid-State NMR of Insensitive Half-Integer Quadrupolar Nuclei
  J. Phys. Chem. A 115 (2011) 747–752 ( abstract )
• Martin R. Mitchell et al.,
  ¹¹⁹Sn MAS NMR and first-principles calculations for the investigation of disorder in stannate pyrochlores,
  Physical Chemistry Chemical Physics 13 (2011) 488–497 ( abstract )
• Ragnar Bjornsson, Herbert Fruchtl and Michael Buhl,
  ⁵¹V NMR parameters of VOCl₃: static and dynamic density functional study from the gas phase to the bulk,
  Physical Chemistry Chemical Physics 13 (2011) 619–627 ( abstract )

2010

• J. Cuny et al.,
  Electric field gradient calculations in paramagnetic compounds using the PAW approach. Application to ²³Na NMR in layered vanadium phosphates,
  Magnetic Resonance in Chemistry 48 (2010) S171–S175 ( abstract )
• Anne Soleilhavoup, Jean-Marc Delaye, Frederic Angeli, Daniel Caurant and Thibault Charpentier,
  Contribution of first-principles calculations to multinuclear NMR analysis of borosilicate glasses,
  Magnetic Resonance in Chemistry 48 (2010) S159–S170 ( abstract )
• Darren H. Brouwer, Igor L. Moudrakovski, Richard J. Darton, Russell E. Morris,
  Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopye,
  Magnetic Resonance in Chemistry 48 (2010) S113–S121 ( abstract )
• Robin K. Harris et al.,
  Computation and NMR crystallography of terbutaline sulfate,
  Magnetic Resonance in Chemistry 48 (2010) S103–S112 ( abstract )
• Christian Bonhomme et al.,
  New perspectives in the PAW/GIPAW approach: J_P-O-Si coupling constants, antisymmetric parts of shift tensors and NQR predictions,
  Magnetic Resonance in Chemistry 48 (2010) S86–S102 ( abstract )
• Hoang Nam Nhat and Pham The Tan,
  Nuclear magnetic resonance in one-dimensional spin chains,
  Computational Materials Science 49 (2010) S341–S347 ( abstract )
• Luke A. O'Dell and Igor L. Moudrakovski,
  Testing the sensitivity limits of ³³S NMR: An ultra-wideline study of elemental sulfur,
  Journal of Magnetic Resonance 207 (2010) 345–347 ( abstract )
• Vladimir K. Michaelis and Scott Kroeker,
  ⁷³Ge Solid-State NMR of Germanium Oxide Materials: Experimental and Theoretical Studies,
  J. Phys. Chem. C 114 (2010) 21736–21744 ( abstract )
• Jianfeng Zhu, Justin Y. C. Lau and Gang Wu,
  A Solid-State ¹⁷O NMR Study of L-Tyrosine in Different Ionization States: Implications for Probing Tyrosine Side Chains in Proteins,
  J. Phys. Chem. B 114 (2010) 11681–11688 ( abstract )
• John M. Griffin, Jonathan R. Yates, Andrew J. Berry, Stephen Wimperis, and Sharon E. Ashbrook,
  High-Resolution ¹⁹F MAS NMR Spectroscopy: Structural Disorder and Unusual J Couplings in a Fluorinated Hydroxy-Silicate,
  J. Am. Chem. Soc. 132 (2010) 15651–15660 ( abstract )
• Riccarda Caputo et al.,
  Can Na₂[B₁₂H₁₂] be a decomposition product of NaBH₄? Phys. Chem. Chem. Phys. 12 (2010) 15093–15100 ( abstract )
• Mikhail Kibalchenko et al.,
  Distinguishing hydrogen bonding networks in α-D-galactose using NMR experiments and first principles calculations,
  Chemical Physics Letters 498 (2010) 270–276 ( abstract )
• Alfonso Pedone,Thibault Charpentier, Gianluca Malavasi, and Maria Cristina Menziani,
  New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations,
  Chemistry of Materials 22 (2010) 5644–5652 ( abstract )
• Cory M. Widdifield and David L. Bryce,
  Solid-State ¹²⁷I NMR and GIPAW DFT Study of Metal Iodides and Their Hydrates: Structure, Symmetry, and Higher-Order Quadrupole-Induced Effects,
  J. Phys. Chem. A 114 (2010) 10810–10823 ( abstract )
• Mark Robinson and Peter D. Haynes,
  Dynamical effects in ab initio NMR calculations: Classical force fields fitted to quantum forces,
  The Journal of Chemical Physics 133 (2010) 084109 ( abstract )
• Amy L. Webber, Lyndon Emsley, Rosa M. Claramunt, and Steven P. Brown,
  NMR Crystallography of Campho[2,3-c]pyrazole (Z' = 6): Combining High-Resolution ¹H-¹³C Solid-State MAS NMR Spectroscopy and GIPAW Chemical-Shift Calculations,
  J. Phys. Chem. A 114 (2010) 10435–10442 ( abstract )
• Luke A. O'Dell and Christopher I. Ratcliffe,
  Ultra-wideline ¹⁴N NMR spectroscopy as a probe of molecular dynamics,
  Chemical Communications 46 (2010) 6774–6776 ( abstract )
• J. V. Hanna and M. E. Smith,
  Recent technique developments and applications of solid state NMR in characterising inorganic materials,
  Solid State Nuclear Magnetic Resonance 38 (2010) 1–18 ( abstract )
• Ning Lu, Ying Huang, Hai-bei Li, Zhenyu Li and Jinlong Yang,
  First principles nuclear magnetic resonance signatures of graphene oxide,
  The Journal of Chemical Physics 133 (2010) 034502 ( abstract )
• Mikhail Kibalchenko, Jonathan R. Yates, Carlo Massobrio, and Alfredo Pasquarello,
  Structural assignments of NMR chemical shifts in Ge_xSe_1-x glasses via first-principles calculations for GeSe₂, Ge₄Se₉, and GeSe crystals,
  Physical Review B 82 (2010) 020202 ( abstract )
• Deena R. Modeshia, Richard I. Walton, Martin R. Mitchell and Sharon E. Ashbrook,
  Disordered lithium niobate rock-salt materials prepared by hydrothermal synthesis,
  Dalton Transactions 39 (2010) 6031–6036 ( abstract )
• Karen E. Johnston et al.,
  The Polar Phase of NaNbO₃: A Combined Study by Powder Diffraction, Solid-State NMR, and First-Principles Calculations,
  J. Am. Chem. Soc. 132 (2010) 8732–8746 ( abstract )
• Amy L. Webber et al.,
  Complete ¹H resonance assignment of β-maltose from ¹H-¹H DQ-SQ CRAMPS and ¹H (DQ-DUMBO)-¹⁴C SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations,
  Phys. Chem. Chem. Phys. 12 (2010) 6970–6983 ( abstract )
• Igor L. Moudrakovski, Rouhollah Alizadeh and James J. Beaudoin,
  Natural abundance high field ⁴³Ca solid state NMR in cement science,
  Phys. Chem. Chem. Phys. 12 (2010) 6961–6969 ( abstract )
• Daniel Braunling et al.,
  Synthesis, Crystal Structure and Lithium Motion of Li₈SeN₂ and Li₈TeN₂,
  Zeitschrift fur anorganische und allgemeine Chemie 636 (2010) 936–946 ( abstract )
• Alfonso Pedone, Thibault Charpentier and Maria Cristina Menziani,
  Multinuclear NMR of CaSiO₃ glass: simulation from first-principles,
  Phys. Chem. Chem. Phys. 12 (2010) 6054–6066 ( abstract )
• Hiyam Hamaed, Eric Ye, Konstantin Udachin and Robert W. Schurko,
  Solid-State ¹³⁷Ba NMR Spectroscopy: An Experimental and Theoretical Investigation of ¹³⁷Ba Electric Field Gradient Tensors and Their Relation to Structure and Symmetry,
  J. Phys. Chem. B 114 (2010) 6014–6022 ( abstract )
• Itzam De Gortari et al.,
  Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State,
  J. Am. Chem. Soc. 132 (2010) 5993–6000 ( abstract )
• Derek S. Middlemiss, Frederic Blanc, Chris J. Pickard, Clare P. Grey,
  Solid-state NMR calculations for metal oxides and gallates: Shielding and quadrupolar parameters for perovskites and related phases,
  Journal of Magnetic Resonance 204 (2010) 1–10 ( abstract )
• Anastasia Vyalikh, Konrad Zesewitz, Ulrich Scheler,
  Hydrogen bonds and local symmetry in the crystal structure of gibbsite,
  Magnetic Resonance in Chemistry 48 (2010) 877–881 ( abstract )
• Andre Sutrisno et al.,
  Exploring the limits of ⁷³Ge solid-state NMR spectroscopy at ultrahigh magnetic field,
  Chemical Communications 46 (2010) 2817–2819 ( abstract )
• Lionel A. Truflandier et al.,
  DFT-NMR Investigation and ⁵¹V 3QMAS Experiments for Probing Surface OH Ligands and the Hydrogen-Bond Network in a Polyoxovanadate Cluster: The Case of Cs₄[H₂V₁₀O₂₈].4H₂O,
  J. Am. Chem. Soc. 132 (2010) 4653–4668 ( abstract )
• C. Vinod Chandran et al.,
  Improving sensitivity and resolution of MQMAS spectra: A ⁴⁵Sc-NMR case study of scandium sulphate pentahydrate,
  Journal of Magnetic Resonance 203 (2010) 226–235 ( abstract )
• John V. Hanna et al.,
  A ⁹³Nb Solid-State NMR and Density Functional Theory Study of Four- and Six-Coordinate Niobate Systems,
  Chemistry - A European Journal 16 (2010) 3222–3239 ( abstract )
• John M. Griffin, Andrew J. Miller, Andrew J. Berry, Stephen Wimperis and Sharon E. Ashbrook,
  Dynamics on the microsecond timescale in hydrous silicates studied by solid-state ²H NMR spectroscopy,
  Phys. Chem. Chem. Phys. 12 (2010) 2989–2998 ( abstract )
• Igor Moudrakovski, Stephen Lang, Serguei Patchkovskii and John Ripmeester,
  High Field ³³S Solid State NMR and First-Principles Calculations in Potassium Sulfates,
  J. Phys. Chem. A 114 (2010) 309–316 ( abstract )
• Zhongxia Han et al.,
  Novel Large-Pore Aluminophosphate Molecular Sieve STA-15 Prepared Using the Tetrapropylammonium Cation As a Structure Directing Agent,
  Chemistry of Materials 22 (2010) 338–346 ( abstract )
• Cory M. Widdifield and David L. Bryce,
  Solid-State ^79/81Br NMR and Gauge-Including Projector-Augmented Wave Study of Structure, Symmetry, and Hydration State in Alkaline Earth Metal Bromides,
  J. Phys. Chem. A 114 (2010) 2102–2116 ( abstract )
• Marco Delgado et al.,
  Alumina as a Simultaneous Support and Co Catalyst: Cationic Hafnium Complex Evidenced by Experimental and DFT Analyses,
  J. Phys. Chem. C 114 (2010) 18516–18528 ( abstract )
• Sarah E. Lister, Anne Soleilhavoup, Ray L. Withers, Paul Hodgkinson and John S. O. Evans,
  Structures and Phase Transitions in (MoO₂)₂P₂O₇,
  Inorganic Chemistry 49 (2010) 2290–2301 ( abstract )
• Elodie Salager et al.,
  Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution ¹H Solid-State NMR Spectroscopy,
  J. Am. Chem. Soc. 132 (2010) 2564–2566 ( abstract )

2009

• Andre Sutrisno, Victor V. Terskikh and Yining Huang,
  A natural abundance ³³S solid-state NMR study of layered transition metal disulfides at ultrahigh magnetic field,
  Chemical Communications (2009) 186–188 ( abstract )
• Anmin Zheng, Shang-Bin Liu, Feng Deng,
  ¹³C shielding tensors of crystalline amino acids and peptides: Theoretical predictions based on periodic structure models,
  Journal of Computational Chemistry 30 (2009) 222–235 ( abstract )
• John M. Griffin, Stephen Wimperis, Andrew J. Berry Chris J. Pickard and Sharon E. Ashbrook,
  Solid-State ¹⁷O NMR Spectroscopy of Hydrous Magnesium Silicates: Evidence for Proton Dynamics,
  J. Phys. Chem. C 113 (2009) 465–471 ( abstract )
• Sylvian Cadars, Anne Lesage, Chris J. Pickard, Philippe Sautet and Lyndon Emsley,
  Characterizing Slight Structural Disorder in Solids by Combined Solid-State NMR and First Principles Calculations,
  J. Phys. Chem. A 113 (2009) 902–911 ( abstract )
• Minseok Choi, Katsuyuki Matsunaga, Fumiyasu Oba and Isao Tanaka,
  ²⁷Al NMR Chemical Shifts in Oxide Crystals: A First-Principles Study,
  J. Phys. Chem. C 113 (2009) 3869–3873 ( abstract )
• Elodie Salager, Robin S. Stein, Chris J. Pickard, Benedicte Elena and Lyndon Emsley,
  Powder NMR crystallography of thymol,
  Physical Chemistry Chemical Physics 11 (2009) 2610–2621 ( abstract )
• Jean-Nicolas Dumez and Chris J. Pickard,
  Calculation of NMR chemical shifts in organic solids: Accounting for motional effects,
  The Journal of Chemical Physics 130 (2009) 104701 ( abstract )
• Herbert A. Fruchtl, Tanja van Mourik, Chris J. Pickard, J. Derek Woollins,
  The Structure of (SCN)_x: A Study Using Molecular and Solid-State Density Functional Theory Calculations,
  Chemistry - A European Journal 15 (2009) 2687–2692 ( abstract )
• Ivan Hung et al.,
  Probing Heteronuclear ¹⁵N-¹⁷O and ¹³C-¹⁷O Connectivities and Proximities by Solid-State NMR Spectroscopy,
  Journal of American Chemical Society 131 (2009) 1820–1834 ( abstract )
• Eva Zurek, Chris J. Pickard and Jochen Autschbach,
  A Density Functional Study of the ¹³C NMR Chemical Shifts in Fluorinated Single-Walled Carbon Nanotubes,
  J. Phys. Chem. A 113 (2009) 4117–4124 ( abstract )
• Jean-Sebastien Filhol et al.,
  Polymorphs and Colors of Polydiacetylenes: A First Principles Study,
  Journal of American Chemical Society 131 (2009) 6976–6988 ( abstract )
• Peter J. Byrne, John E. Warren, Russell E. Morris and Sharon E. Ashbrook,
  Structure and NMR assignment in AlPO₄-15: A combined study by diffraction, MAS NMR and first-principles calculations,
  Solid State Sciences 11 (2009) 1001–1006 ( abstract )
• Hiyam Hamaed, Michael W. Laschuk, Victor V. Terskikh, Robert W. Schurko,
  Application of Solid-State ²⁰⁹Bi NMR to the Structural Characterization of Bismuth-Containing Materials,
  Journal of American Chemical Society 131 (2009) 8271–8279 ( abstract )
• Bing Zhou, Barbara L. Sherriff and Tao Wang,
  ²⁷Al NMR spectroscopy at multiple magnetic fields and ab initio quantum modeling for kaolinite,
  American Mineralogist 94 (2009) 865–871 ( abstract )
• Jonathan P. Bradley, Carmen Tripon, Claudiu Filip and Steven P. Brown,
  Determining relative proton-proton proximities from the build-up of two-dimensional correlation peaks in ¹H double-quantum MAS NMR: insight from multi-spin density-matrix simulations,
  Physical Chemistry Chemical Physics 11 (2009) 6941–6952 ( abstract )
• Jianfeng Zhu, Amanda J. Geris and Gang Wu,
  Solid-state ¹⁷O NMR as a sensitive probe of keto and gem-diol forms of α-keto acid derivatives,
  Physical Chemistry Chemical Physics 11 (2009) 6972–6980 ( abstract )
• Rebecca P. Chapman and David L. Bryce,
  Application of multinuclear magnetic resonance and gauge-including projector-augmented-wave calculations to the study of solid group 13 chlorides,
  Physical Chemistry Chemical Physics 11 (2009) 6987–6998 ( abstract )
• Alan Wong et al.,
  High-resolution ¹⁷O double-rotation NMR characterization of ring and non-ring oxygen in vitreous B₂O₃,
  Physical Chemistry Chemical Physics 11 (2009) 7061–7068 ( abstract )
• Luke A. O'Dell and Robert W. Schurko,
  Static solid-state ¹⁴N NMR and computational studies of nitrogen EFG tensors in some crystalline amino acids,
  Physical Chemistry Chemical Physics 11 (2009) 7069–7077 ( abstract )
• Cory M. Widdifield and David L. Bryce,
  Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr₂,
  Physical Chemistry Chemical Physics 11 (2009) 7120–7122 ( abstract )
• Anmin Zheng, Shang-Bin Liu, and Feng Deng,
  ¹⁹F Chemical Shift of Crystalline Metal Fluorides: Theoretical Predictions Based on Periodic Structure Models,
  J. Phys. Chem. C 113 (2009) 15018–15023 ( abstract )
• J. Stephen Hartman et al.,
  NMR Studies of Nitrogen Doping in the 4H Polytype of Silicon Carbide: Site Assignments and Spin-Lattice Relaxation,
  J. Phys. Chem. C 113 (2009) 15024–15036 ( abstract )
• Jessica C. Johnston, Robbie J. Iuliucci, Julio C. Facelli, George Fitzgerald, and Karl T. Mueller,
  Intermolecular shielding contributions studied by modeling the ¹³C chemical-shift tensors of organic single crystals with plane waves,
  The Journal of Chemical Physics 131 (2009) 144503 ( abstract )
• S. Cadars et al.,
  Atomic Positional Versus Electronic Order in Semiconducting ZnSe Nanoparticles,
  Physical Review Letters 103 (2009) 136802 ( abstract )
• Lindsay S. Cahill et al.,
  Natural Abundance ²⁵Mg Solid-State NMR of Mg Oxyanion Systems: A Combined Experimental and Computational Study,
  Chemistry - A European Journal 15 (2009) 9785–9798 ( abstract )
• Simon W. Reader et al.,
  Cation Disorder in Pyrochlore Ceramics: ⁸⁹Y MAS NMR and First-Principles Calculations,
  J. Phys. Chem. C 113 (2009) 18874–18883 ( abstract )
• David Chiche et al.,
  Growth of boehmite particles in the presence of xylitol: morphology oriented by the nest effect of hydrogen bonding,
  Physical Chemistry Chemical Physics 11 (2009) 11310–11323 ( abstract )
• Lionel A. Truflandier, Iker Del Rosal, Bruno Chaudret, Romuald Poteau, Iann C. Gerber,
  Where does Hydrogen Adsorb on Ru Nanoparticles? A Powerful Joint ²H MAS-NMR/DFT Approach,
  ChemPhysChem 10 (2009) 2939–2942 ( abstract )
• Andre Sutrisno, Cheng Lu, R. H. Lipson and Yining Huang,
  Combined ^135/137Ba Solid-State NMR at an Ultrahigh Magnetic Field and Computational Study of β-Barium Borate,
  J. Phys. Chem. C 113 (2009) 21196–21201 ( abstract )
• Jerome Cuny et al.,
  Density Functional Theory Calculations of ⁹⁵Mo NMR Parameters in Solid-State Compounds,
  ChemPhysChem 10 (2009) 3320–3329 ( abstract )
• Igor Moudrakovski, Stephen Lang, Serguei Patchkovskii and John Ripmeester,
  High Field ³³S Solid State NMR and First-Principles Calculations in Potassium Sulfates,
  J. Phys. Chem. A 114 (2010) 309–316 ( abstract )
• Zhongxia Han et al.,
  Novel Large-Pore Aluminophosphate Molecular Sieve STA-15 Prepared Using the Tetrapropylammonium Cation As a Structure Directing Agent,
  Chemistry of Materials 22 (2010) 338–346 ( abstract )

2008

• 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 )
• Robin K. Harris et al.,
  Characterization of Polymorphs and Solvates of Terbutaline Sulfate,
  Cryst. Growth Des. 8 (2008) 80–90 ( abstract )
• 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 )
• 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 )
• 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 )
• Sabyasachi Sen and Jean Tangeman,
  Evidence for anomalously large degree of polymerization in Mg₂SiO₄ glass and melt,
  American Mineralogist 93 (2008) 946–949 ( abstract )
• 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 )
• 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 )
• 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 )
• 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 )
• 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 )
• 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 )
• 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 )
• 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 )
• Sabyasachi Sen,
  Density functional theory calculations of ¹¹B NMR parameters in crystalline borates,
  Molecular Simulation 34 (2008) 1115–1120 ( abstract )

2007

• 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 )
• Robin K. Harris et al.,
  NMR crystallography of oxybuprocaine hydrochloride, Modification IIA^o,
  Phys. Chem. Chem. Phys. 9 (2007) 360–368 ( abstract )
• 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 )
• 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 )
• 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 )
• 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 )
• 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 )
• 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 )
• 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 )
• 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 )
• 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 )

2006

• 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 )
• 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 )
• 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 )
• 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 )
• 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 )
• 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 )

2005

• 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 )
• 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 )
• 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 )
• 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 )
• 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 )

2004

• R. K. Harris,
  NMR crystallography: the use of chemical shifts,
  Solid State Sciences 6 (2004) 1025–1037.
• 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.

2003

• C.J. Pickard and F. Mauri,
  Nonlocal pseudopotentials and magnetic fields,
  Phys. Rev. Lett. 91 (2003) 196401-1.
• 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.
• 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.
• 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.
• 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.

2001

• 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.
• C.J. Pickard and F. Mauri,
  All-electron magnetic response with pseudopotentials: NMR chemical shifts,
  Phys. Rev. B 63 (2001) 245101.

1999

• T. Gregor, F. Mauri, and Roberto Car,
  A comparison of method for the calculation of NMR chemical shifts,
  J. Chem. Phys 111 (1999) 1815.

1996

• 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.