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2010

• 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 )
  
  
• 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 )
  
  

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 ¹⁷ 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 a-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 b-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

• Probing the surface structure of hydroxyapatite using NMR spectroscopy and first principles calculations
  Helen Chappell, Melinda Duer, Nicholas Groom, Chris Pickard and Paul Bristowe
  Phys. Chem. Chem. Phys., 2008, doi:10.1039/b714512h
  
  
• Quantifying Weak Hydrogen Bonding in Uracil and 4-cyano-4'-ethynyl-bi-phenyl: A Combined Computational and Experimental Investigation of NMR Chemical Shifts in the Solid State
  Anne-Christine Uldry, John M. Griffin, Jonathan R. Yates, Marta Perez-Torralba, M. Dolores Santa Maria, Amy L. We bber, Max Beaumont, Ago Samoson, Rosa Maria Claramunt, Chris J. Pickard and Steven P. Brown
  J. Am. Chem. Soc. (2008) doi:10.1021/ja075892i
  
  
• 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 )
  
  
• 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 gamma-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

• Structure, reactivity and spectroscopic properties of minerals from lateritic soils: insights from ab initio calculations
  E. Balan, M. Lazzeri, F. Mauri, G. Calas
  European Journal of Soil Science 58 870 (2007)
  doi:10.1111/j.1365-2389.2007.00937.x
  
  
• Spin and orbital magnetic response in metals: Susceptibility and NMR shifts
  Mayeul d'Avezac, Nicola Marzari, and Francesco Mauri
  Phys. Rev. B 76, 165122 (2007) doi:10.1103/PhysRevB.76.165122
  
  
• Using 17O solid-state NMR and first principles calculation to characterise structure and dynamics in inorganic framework materials
  Anne Soleilhavoup , Matthew R. Hampson, Stewart J. Clark, John S. O. Evans, Paul Hodgkinson
  Magnetic Resonance in Chemistry Volume 45, Issue S1 , Pages S144 - S155 10.1002/mrc.2128
  
  
• First Principles Calculations of NMR Parameters in Biocompatible Materials Science: The Case Study of Calcium Phosphates, - and -Ca(PO3)2. Combination with MAS-J Experiments
  Frédérique Pourpoint, Adi Kolassiba, Christel Gervais, Thierry Azaïs, Laure Bonhomme-Coury, Christian Bonhomme, and Francesco Mauri
  Chem. Mater., 19 (26), 6367-6369 doi:10.1021/cm7028432
  
  
• A first-principles computational 17O NMR investigation of metal ion-oxygen interactions in carboxylate oxygens of alkali oxalates
  Alan Wong, Gary Thurgood, Ray Dupree and Mark E. Smith
  Chemical Physics 337 144-150 (2007) doi:10.1016/j.chemphys.2007.07.007
  
  
• Resolving Structures from Powders by NMR Crystallography Using Combined Proton Spin Diffusion and Plane Wave DFT Calculations
  Chris J. Pickard, Elodie Salager, Guido Pintacuda, Bénédicte Elena, and Lyndon Emsley
  J. Am. Chem. Soc., 129 (29), 8932 -8933, 2007. doi:10.1021/ja071829h
  
  
• First principles NMR calculations of phenylphosphinic acid C6H5HPO(OH): Assignments, orientation of tensors by local field experiments and effect of molecular motion
  C. Gervais, C. Coelho, T. Azais, J. Maquet, G. Laurent, F. Pourpoint, C. Bonhomme, P. Florian, B. Alonso, G. Guerrero, P.H. Mutin and F. Mauri
  Journal of Magnetic Resonance, 187 131-140 (2007) doi:10.1016/j.jmr.2007.03.018
  
  
• A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems
  Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, Francesco Mauri
  J. Chem. Phys. 127, 204107 (2007) doi:10.1063/1.2801984   preprint: arXiv:0708.3589
  
  
• Carbon-13 Chemical shift tensors of disaccharides: measurement, computation and assignment
  Limin Shao, Jonathan R. Yates and Jeremy Titman
  J. Phys. Chem. A 111 13126 (2007) doi:10.1021/jp075921b
  
  
• Chemical shift Computations on a Crystallographic Basis: Some Reflections and Comments
  Robin K. Harris, Paul Hodgkinson, Chris J. Pickard, Vadim Zorin, and Jonathan R. Yates
  Magn. Reson. Chem. 45 S174 (2007) doi:10.1002/mrc.2132
  
  
• 17O and 29Si NMR parameters of MgSiO3 Phases from High Resolution Solid-State NMR Spectroscopy and First Principles Calculations
  Sharon Ashbrook, Andrew Berry, Daniel Frost, Alan Gregorovic and Chris Pickard, Jennifer Readman and Stephen Wimperis
  J. Am. Chem. Soc., 129 (43), 13213 -13224, 2007. doi:10.1021/ja074428a
  
  
• Unmasking Melon by a Complementary Approach Employing Electron Diffraction, Solid-State NMR Spectroscopy, and Theoretical Calculations Structural Characterization of a Carbon Nitride Polymer
  Bettina V. Lotsch, Markus Dblinger, Jan Sehnert, Lena Seyfarth, Jurgen Senker, Oliver Oeckler, Wolfgang Schnick
  Chemistry - A European Journal 13 (2007) 4969-4980 doi:10.1002/chem.200601759
  
  
• 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) doi:10.1103/PhysRevB.76.024401
  
  
• NMR crystallography of oxybuprocaine hydrochloride, Modification II.
  Robin K. Harris, Sylvian Cadars, Lyndon Emsley, Jonathan R. Yates, Chris J. Pickard, Ram K.R. Jetti, Ulrich J. Griesser
  Phys. Chem. Chem. Phys. 9, 360 (2007) doi: 10.1039/b614318k      Hot Article Report
  
  
• Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
  Lionel Truflandier, Michaël Paris, and Florent Boucher
  Phys. Rev. B 76, 035102 (2007) doi:10.1103/PhysRevB.76.035102
  
  
• A Density Functional Study of the 13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes
  Eva Zurek, Chris J. Pickard and Jochen Autschbach
  J. Am. Chem. Soc., 129 (14), 4430 -4439, 2007. doi:10.1021/ja069110h
  
  
• Alkaline earth chloride hydrates: Chlorine quadrupolar and chemical shift tensors by solid-state NMR spectroscopy and plane wave pseudopotential calculations
  Bryce, DL; Bultz, EB,
  Chemistry - A European Journal, Vol 13, Issue 17, Page 4786-4796.doi:10.1002/chem.200700056
  
  
• Combining insights from solid-state NMR and first principles calculation: applications to the F-19 NMR of octafluoronaphthalene
  Robbins, AJ; Ng, WTK; Jochym, D; Keal, TW; Clark, SJ; Tozer, DJ; Hodgkinson, P,
  Phys. Chem. Chem. Phys., 2007, 9, 2389 - 2396, doi:10.1039/b701291h
  
  
• First-principles calculations of solid-state O-17 and Si-29 NMR spectra of Mg2SiO4 polymorphs
  Ashbrook, SE; Le Polles, L; Pickard, CJ; Berry, AJ; Wimperis, S; Farnan, I,
  Phys. Chem. Chem. Phys., 2007, 9, 1587 - 1598, doi:10.1039/b618211a
  
  

2006

• Density Functional Study of the 13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes
  Eva Zurek, Chris J. Pickard, Brian Walczak, and Jochen Autschbach
  J. Phys. Chem. A, 110 (43), 11995 -12004, 2006. doi:10.1021/jp064540f
  
  
• 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 V-51 in AlVO4
  Truflandier, L; Paris, M; Payen, C; Boucher, F
  J. Phys. Chem. B, 110 (43), 21403 -21407, 2006. doi:10.1021/jp0648137
  
  
• Assigning powders to crystal structures by high-resolution H-1-H-1 double quantum and H-1-C-13 J-INEPT solid-state NMR spectroscopy and first principles computation. A case study of penicillin G
  Mifsud, N; Elena, B; Pickard, CJ; Lesage, A; Emsley, L,
  Phys. Chem. Chem. Phys., 2006, 8, 3418 - 3422, doi:10.1039/b605227d
  
  
• Na-23 multiple-quantum MAS NMR of the perovskites NaNbO3 and NaTaO3
  Ashbrook, SE; Le Polles, L; Gautier, R; Pickard, CJ; Walton, RI,
  Phys. Chem. Chem. Phys., 2006, 8, 3423 - 3431, doi:10.1039/b604520k
  
  
• Residual internal stress in partially crystallized photothermorefractive glass: Evaluation by nuclear magnetic resonance spectroscopy and first principles calculations
  Zwanziger, JW; Werner-Zwanziger, U; Zanotto, ED; Rotari, E; Glebova, LN; Glebov, LB; Schneider, JF,
  J. Appl. Phys. 99 083511 doi:10.1063/1.2191731
  
  
• EPR g-tensor of paramagnetic centers in yttria-stabilized zirconia from first-principles calculations
  Pietrucci, F; Bernasconi, M; Di Valentin, C; Mauri, F;Pickard, CJ
  Phys. Rev. B 73, 134112 (2006) doi:10.1103/PhysRevB.73.134112
  
  
• Magnetic response and NMR spectra of carbon nanotubes from ab initio calculations
  Marques, MAL; d'Avezac, M; Mauri, F,
  Phys. Rev. B 73, 125433 (2006) doi:10.1103/PhysRevB.73.125433
  
  
• Stress, strain, and NMR
  Zwanziger, JW; Werner-Zwanziger, U; Shaw, JL; So, C
  Solid State Nuclear Magnetic Resonance, Vol 29, Issue 1-3, Page 113-118. doi:10.1016/j.ssnmr.2005.09.010
  
  
• 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
  Harris, RK; Joyce, SA; Pickard, CJ; Cadars, S; Emsley, L,
  Phys. Chem. Chem. Phys., 2006, 8, 137 - 143, doi:10.1039/b513392k
  
  
• Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide
  Phuong Y. Ghi, Robin K. Harris, Robert B. Hammond, Caiyun Ma, Kevin J. Roberts, Jonathan R. Yates and Chris J. Pi ckard
  Magn. Reson. Chem. 44 325-333 (2006) http://dx.doi.org/10.1002/mrc. 1779
  
  

2005

• Combined first-principles computational and experimental multinuclear solid-state NMR investigation of amino acids
  Gervais, C; Dupree, R; Pike, KJ; Bonhomme, C; Profeta, M; Pickard, CJ; Mauri, F,
  J. Phys. Chem. A, 109 (31), 6960 -6969, 2005. doi:10.1021/jp0513925
  
  
• Calculation of the effect of intrinsic point defects and volume swelling in the nuclear magnetic resonance spectra of ZrSiO4
  Pruneda, JM; le Polles, L; Farnan, I; Trachenko, K; Dove, MT; Artacho, E,
  Molecular Simulation, Vol 31, Issue 5, Page 349-354. doi:10.1080/08927020500066916
  
  
• Gauge invariance of the spin-other-orbit contribution to the g-tensors of electron paramagnetic resonance
  Patchkovskii, S; Strong, RT; Pickard, CJ; Un, S,
  J. Chem. Phys. 122, 214101 (2005) doi:10.1063/1.1917840
  
  
• First-principles calculation of O-17 and Mg-25 NMR shieldings in MgO at finite temperature: Rovibrational effect in solids
  Rossano, S; Mauri, F; Pickard, CJ; Farnan, I,
  J. Phys. Chem. B, 109 (15), 7245 -7250, 2005. doi:10.1021/jp044251w
  
  
• First-principles calculation of the O-17 NMR parameters of a calcium aluminosilicate glass
  Benoit, M; Profeta, M; Mauri, F; Pickard, CJ; Tuckerman, ME,
  J. Phys. Chem. B, 109 (13), 6052 -6060, 2005. doi:10.1021/jp0492570
  
  
• Structural Studies of the Polymorphs of Carbamazepine, Its Dihydrate, and Two Solvates
  Robin K. Harris, Phuong Y. Ghi, Horst Puschmann, David C. Apperley, Ulrich J. Griesser, Robert B. Hammond, Caiyun Ma, Kevin J. Roberts, Greg J. Pearce, Jonathan R. Yates and Chris J. Pickard
  Org. Process Res. Dev. 9 902-910 (2005), http://dx.doi.org/10.1021/op0500990
  Org. Process Res. Dev. 10 165-165 (2006) http://dx.doi.org/10.1021/op068000s
  
  
• On the Spectral Similarity of Bridging and Nonbridging Oxygen in Tellurites
  Robert T. Hart, Josef W. Zwanziger, Ulrike Werner-Zwanziger and Jonathan R. Yates
  J. Phys. Chem. A 109, 7636-7641 (2005), http://dx.doi.org/1 0.1021/jp052405h
  
  
• An Investigation of Weak C–HO Hydrogen Bonds in Maltose Anomers by a Combination of Calculation and Experimental Solid-State NMR Spectroscopy
  Jonathan R. Yates, Tran N. Pham, Chris J. Pickard, Francesco Mauri, Ana M. Amado, Ana M. Gil, and Steven P. Brown
  J. Am. Chem. Soc. 127 10216-10220 (2005), http://dx.doi.org/1 0.1021/ja051019a
  
  
• A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen
  Jonathan R. Yates, Sara E. Dobbins, Chris J. Pickard, Francesco Mauri, Phuong Y. Ghi and Robin K. Harris
  Phys. Chem. Chem. Phys. 7, 1402-1407 (2005), http://dx.doi.org/10 .1039/b500674k
  
  

2004

• Theoretical Investigation of Oxygen-17 NMR Shielding and Electric Field Gradients in Glutamic Acid Polymo rphs
  Jonathan R. Yates, Chris J. Pickard, Mike C. Payne, Ray Dupree, Mickael Profeta and Francesco Mauri
  J. Phys. Chem. A, 108 6032-6037 (2004), doi:10.1021/jp049362+
  
  
• First-principles calculation of the O-17 NMR parameters in Ca oxide and Ca aluminosilicates: the partially covalent nature of the Ca-O bond, a challenge for density functional theory
  Profeta, M; Benoit, M; Mauri, F;Pickard, CJ,
  J. Am. Chem. Soc., 126 (39), 12628 -12635, 2004. doi:10.1021/ja0490830
  
  
• Ab initio calculations of NMR parameters of highly coordinated oxygen sites in aluminosilicates
  Gervais, C; Profeta, M; Babonneau, F; Pickard, CJ; Mauri, F,
  J. Phys. Chem. B, 108 (35), 13249 -13253, 2004. doi:10.1021/jp048462c
  
  
• Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid
  Gervais, C; Profeta, M; Lafond, V; Bonhomme, C; Azais, T; Mutin, H; Pickard, CJ; Mauri, F; Babonneau, F,
  Magnetic Resonance in Chemistry Volume 42, Issue 5 , Pages 445 - 452 doi:10.1002/mrc.1360
  
  
• First-principles calculation of O-17, Si-29, and Na-23 NMR spectra of sodium silicate crystals and glasses
  Charpentier, T; Ispas, S; Profeta, M; Mauri, F; Pickard, CJ, J. Phys. Chem. B, 108 (13), 4147 -4161, 2004. 10.1021/jp0367225
  
  

2003

• Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zer oth-order regular approximation
  Jonathan R. Yates, Chris J. Pickard, Mike C. Payne and Francesco Mauri
  J. Chem. Phys. 118, 5746-5743 (2003), doi:10.1063/1.1541625
  
  
• The effect of radiation damage on local structure in the crystalline fraction of ZrSiO4: Investigating the Si-29 NMR response to pressure in zircon and reidite
  Farnan, I; Balan, E; Pickard, CJ; Mauri, F,
  American Mineralogist; November 2003; v. 88; no. 11-12; p. 1663-1667 ammin.geoscienceworld.org/cgi/content/full/88/11-12/1663
  
  
• The aperiodic states of zircon: an ab initio molecular dynamics study
  Balan, E; Mauri, F;Pickard, CJ; Farnan, I; Calas, G,
  American Mineralogist, Vol 88, Issue 11-12, Page 1769-1777.ammin.geoscienceworld.org/cgi/content/full/88/11-12/1769
  
  
• Nonlocal pseudopotentials and magnetic fields
  Pickard, CJ; Mauri, F,
  Phys. Rev. Lett. 91, 196401 (2003) doi:10.1103/PhysRevLett.91.196401
  
  

2002

• Accurate first principles prediction of O-17 NMR parameters in SiO2: Assignment of the zeolite ferrierite spectrum
  Profeta, M; Mauri, F; Pickard, CJ,
  J. Am. Chem. Soc., 125 (2), 541 -548, 2003. doi:10.1021/ja027124r
  
  
• First-principles theory of the EPR g tensor in solids: Defects in quartz
  Pickard, CJ; Mauri, F,
  Phys. Rev. Lett. 88, 086403 (2002) doi:10.1103/PhysRevLett.88.086403
  
  
• Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra
  Mauri, F; Vast, N; Pickard, CJ,
  Phys. Rev. Lett. 87, 085506 (2001) doi:10.1103/PhysRevLett.87.085506
  
  

2001

• All-electron magnetic response with pseudopotentials: NMR chemical shifts
  Chris J. Pickard and Francesco Mauri
  Phys. Rev. B 63, 245101 (2001) doi:10.1103/PhysRevB.63.245101
  
  

Last updated: 30th April 2006