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NMR CASTEP Scientific References

2015

  • Colan E. Hughes et al.,
    New in situ solid-state NMR techniques for probing the evolution of crystallization processes: pre-nucleation, nucleation and growth,
    Faraday Discussions 179 (2015) 115-140 ( abstract )
  • Riza Dervisoglu et al.,
    Joint Experimental and Computational 17O and 1H Solid State NMR Study of Ba2In2O4(OH)2 Structure and Dynamics,
    Chemistry of Materials 27 (2015) 3861-3874 ( abstract )
  • Edyta Pindelska, Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Zbigniew Majka and Waclaw Kolodziejski,
    Crystal Structures of Tiotropium Bromide and Its Monohydrate in View of Combined Solid-state Nuclear Magnetic Resonance and Gauge-Including Projector-Augmented Wave Studies,
    Journal of Pharmaceutical Sciences 104 (2015) 2285-2292 ( abstract )
  • Katarzyna Luczynska, Kacper Druzbicki, Krzysztof Lyczko, and Jan Cz. Dobrowolski,
    Experimental (X-ray, 13C CP/MAS NMR, IR, RS, INS, THz) and Solid-State DFT Study on (1:1) Co-Crystal of Bromanilic Acid and 2,6-Dimethylpyrazine,
    J. Phys. Chem. B 119 (2015) 6852-6872 ( abstract )
  • Paula Sanz Camacho et al.,
    Unusual Intermolecular "Through-Space" J Couplings in P-Se Heterocycles,
    J. Am. Chem. Soc. 137 (2015) 6172-6175 ( abstract )
  • Jolanta Natalia Latosinska et al.,
    Unusual case of desmotropy. Combined spectroscopy (1H-14N NQDR) and quantum chemistry (periodic hybrid DFT/QTAIM and Hirshfeld surface-based) study of solid dacarbazine (anti-neoplastic),
    Solid State Nuclear Magnetic Resonance 68-69 (2015) 13-24 ( abstract )
  • Elisa Gambuzzi et al.,
    Calcium environment in silicate and aluminosilicate glasses probed by 43Ca MQMAS NMR experiments and MD-GIPAW calculations,
    Solid State Nuclear Magnetic Resonance 68-69 (2015) 31-36 ( abstract )
  • Sergii Pylypko et al.,
    Key Study on the Potential of Hydrazine Bisborane for Solid- and Liquid-State Chemical Hydrogen Storage,
    Inorganic Chemistry 54 (2015) 4574-4583 ( abstract )
  • Jun Xu, Victor V. Terskikh, Yueying Chu, Anmin Zheng, and Yining Huang,
    Mapping Out Chemically Similar, Crystallographically Nonequivalent Hydrogen Sites in Metal-Organic Frameworks by 1H Solid-State NMR Spectroscopy,
    Chemistry of Materials 27 (2015) 2633-2646 ( abstract )
  • Maria Baias et al.,
    Superstructure of a Substituted Zeolitic Imidazolate Metal-Organic Framework Determined by Combining Proton Solid-State NMR Spectroscopy and DFT Calculations,
    Angewandte Chemie International Edition 54 (2015) 5971-5976 ( abstract )
  • Carl P. Romao et al.,
    Zero Thermal Expansion in ZrMgMo3O12: NMR Crystallography Reveals Origins of Thermoelastic Properties,
    Chemistry of Materials 27 (2015) 2633-2646 ( abstract )
  • Gregor Mali, Julien Trebosc, Charlotte Martineau, and Matjaz Mazaj,
    Structural Study of Mg-Based Metal-Organic Frameworks by X-ray Diffraction, 1H, 13C, and 25Mg Solid-State NMR Spectroscopy, and First-Principles Calculations,
    J. Phys. Chem. C 119 (2015) 7831-7841 ( abstract )
  • Evgeniy Papulovskiy et al.,
    Effect of Impregnation on the Structure of Niobium Oxide/Alumina Catalysts Studied by Multinuclear Solid-State NMR, FTIR, and Quantum Chemical Calculations,
    J. Phys. Chem. C 119 (2015) 10400-10411 ( abstract )
  • Leopoldo Enciso-Maldonado et al.,
    Computational Identification and Experimental Realization of Lithium Vacancy Introduction into the Olivine LiMgPO4,
    Chemistry of Materials 27 (2015) 2074-2091 ( abstract )
  • Cory M. Widdifield, Frederic A. Perras and David L. Bryce,
    Solid-state 185/187Re NMR and GIPAW DFT study of perrhenates and Re2(CO)10: chemical shift anisotropy, NMR crystallography, and a metal-metal bond,
    Physical Chemistry Chemical Physics 17 (2015) 10118-10134 ( abstract )
  • Gunwoo Kim, John M. Griffin, Frederic Blanc, Sossina M. Haile, and Clare P. Grey,
    Characterization of the Dynamics in the Protonic Conductor CsH2PO4 by 17O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion,
    J. Am. Chem. Soc. 137 (2015) 3867-3876 ( abstract )
  • Xianqi Kong et al.,
    Are the amide bonds in N-acyl imidazoles twisted? A combined solid-state 17O NMR, crystallographic, and computational study,
    Canadian Journal of Chemistry 93 (2015) 451-458 ( abstract )
  • Valerie R. Seymour, Eike C.V. Eschenroeder, Paul A. Wright, Sharon E. Ashbrook,
    An NMR crystallographic approach to monitoring cation substitution in the aluminophosphate STA-2,
    Solid State Nuclear Magnetic Resonance 65 (2015) 64-74 ( abstract )
  • G.N. Manjunatha Reddy et al.,
    An NMR crystallography study of the hemihydrate of 2', 3'-O-isopropylidineguanosine,
    Solid State Nuclear Magnetic Resonance 65 (2015) 41-48 ( abstract )
  • Xenia Filip, Claudiu Filip,
    Can the conformation of flexible hydroxyl groups be constrained by simple NMR crystallography approaches? The case of the quercetin solid forms,
    Solid State Nuclear Magnetic Resonance 65 (2015) 21-28 ( abstract )
  • Agris Bergins, Paul Hodgkinson,
    Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol,
    Solid State Nuclear Magnetic Resonance 65 (2015) 12-20 ( abstract )
  • Piotr Paluch, Tomasz Pawlak, Marcin Oszajca, Wieslaw Lasocha, Marek J. Potrzebowski,
    Fine refinement of solid state structure of racemic form of phospho-tyrosine employing NMR Crystallography approach,
    Solid State Nuclear Magnetic Resonance 65 (2015) 2-11 ( abstract )
  • Mirna Pons-Jimenez et al.,
    Supramolecular pairing among heteroaromatic compounds and the cationic surfactant C12TAC,
    Fuel 149 (2015) 174-183 ( abstract )
  • Anita Kotar, Matjaz Kotar, Primoz Sket and Janez Plavec,
    Potential of Solid-state NMR and SEM in Characterization of Tablets of Ibuprofen,
    Current Pharmaceutical Analysis 11 (2015) 124-130 ( abstract )
  • Florence Ragon et al.,
    Acid-functionalized UiO-66(Zr) MOFs and their evolution after intra-framework cross-linking: structural features and sorption properties,
    Journal of Materials Chemistry A 3 (2015) 3294-3309 ( abstract )
  • Kholoud Al Saghir et al.,
    Transparency through Structural Disorder: A New Concept for Innovative Transparent Ceramics,
    Chemistry of Materials 27 (2015) 508-514 ( abstract )
  • M. Kubus et al.,
    Structural and luminescence studies of the new nitridomagnesoaluminate CaMg2AlN3,
    Dalton Transactions 44 (2015) 2819-2826 ( abstract )
  • Tetsuo Asakura et al.,
    Intermolecular Packing in B. mori Silk Fibroin: Multinuclear NMR Study of the Model Peptide (Ala-Gly)15 Defines a Heterogeneous Antiparallel Antipolar Mode of Assembly in the Silk II Form,
    Macromolecules 48 (2015) 28-36 ( abstract )
  • Edyta Pindelska, Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Andrzej Mazurek and Waclaw Kolodziejski,
    Solid-State NMR as an Effective Method of Polymorphic Analysis: Solid Dosage Forms of Clopidogrel Hydrogensulfate,
    Journal of Pharmaceutical Sciences 104 (2015) 106-113 ( abstract )
  • Jiri Czernek,
    On the solid-state NMR spectra of naproxen,
    Chemical Physics Letters 619 (2015) 230-235 ( abstract )

2014

  • Sylvian Cadars et al.,
    Long- and Short-Range Constraints for the Structure Determination of Layered Silicates with Stacking Disorder,
    Chemistry of Materials 26 (2015) 6994-7008 ( abstract )
  • Laura Mitchell et al.,
    Mixed-Metal MIL-100(Sc,M) (M=Al, Cr, Fe) for Lewis Acid Catalysis and Tandem C-C Bond Formation and Alcohol Oxidation,
    Chemistry - A European Journal 20 (2014) 17185-17197 ( abstract )
  • Charlotte Martineau,
    NMR crystallography: Applications to inorganic materials,
    Solid State Nuclear Magnetic Resonance 63-64 (2014) 1-12 ( abstract )
  • Jun Xu et al.,
    New Insights into the Short-Range Structures of Microporous Titanosilicates As Revealed by 47/49Ti, 23Na, 39K, and 29Si Solid-State NMR Spectroscopy,
    J. Phys. Chem. C 118 (2014) 27353-27365 ( abstract )
  • Diego Carnevale, Sharon E. Ashbrook and Geoffrey Bodenhausen,
    Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate,
    RSC Advances 4 (2014) 56248-56258 ( abstract )
  • Joshua D. Hartman and Gregory J. O. Beran,
    Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals,
    J. Chem. Theory Comput. 10 (2014) 4862-4872 ( abstract )
  • Volodymyr Baran et al.,
    A Combined Metal-Halide/Metal Flux Synthetic Route towards Type-I Clathrates: Crystal Structures and Thermoelectric Properties of A8Al8Si38 (A=K, Rb, and Cs),
    Chemistry - A European Journal 20 (2014) 15077-15088 ( abstract )
  • Nerea Mercadal et al.,
    O- vs. N-protonation of 1-dimethylaminonaphthalene-8-ketones: formation of a peri N-C bond or a hydrogen bond to the pi-electron density of a carbonyl group,
    CrystEngComm 16 (2014) 8363-8374 ( abstract )
  • Bartomeu Monserrat, Richard J. Needs and Chris J. Pickard,
    Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple,
    The Journal of Chemical Physics 141 (2014) 134113 ( abstract )
  • Peng He et al.,
    Spies Within Metal-Organic Frameworks: Investigating Metal Centers Using Solid-State NMR,
    J. Phys. Chem. C 118 (2014) 23728-23744 ( abstract )
  • Daniel M. Dawson and Sharon E. Ashbrook,
    Investigating Relationships between the Crystal Structure and 31P Isotropic Chemical Shifts in Calcined Aluminophosphates,
    J. Phys. Chem. C 118 (2014) 23285-23296 ( abstract )
  • Edyta Pindelska, Agnieszka Sokal, Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Waclaw Kolodziejski,
    Solid-state NMR studies of theophylline co-crystals with dicarboxylic acids,
    Journal of Pharmaceutical and Biomedical Analysis 100 (2014) 322-328 ( abstract )
  • Oliver Pecher et al.,
    The Zintl Phase Cs7NaSi8 - From NMR Signal Line Shape Analysis and Quantum Mechanical Calculations to Chemical Bonding,
    Zeitschrift fur anorganische und allgemeine Chemie 640 (2014) 2169-2176 ( abstract )
  • Christopher A. O'Keefe et al.,
    An Investigation of Chlorine Ligands in Transition-Metal Complexes via 35Cl Solid-State NMR and Density Functional Theory Calculations,
    Inorganic Chemistry 53 (2014) 9581-9597 ( abstract )
  • Elisa Gambuzzi, Thibault Charpentier, Maria Cristina Menziani, Alfonso Pedone,
    Computational interpretation of 23Na MQMAS NMR spectra: A comprehensive investigation of the Na environment in silicate glasses,
    Chemical Physics Letters 612 (2014) 56-61 ( abstract )
  • Marcel Hildebrand et al.,
    35Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition,
    CrystEngComm 16 (2014) 7334-7356 ( abstract )
  • Frederick G. Vogt, Glenn R. Williams, Mark Strohmeier, Matthew N. Johnson, and Royston C. B. Copley,
    Solid-State NMR Analysis of a Complex Crystalline Phase of Ronacaleret Hydrochloride,
    J. Phys. Chem. B 118 (2014) 10266-10284 ( abstract )
  • Kateryna Sykina et al.,
    A combined 77Se NMR and molecular dynamics contribution to the structural understanding of the chalcogenide glasses,
    Physical Chemistry Chemical Physics 16 (2014) 17975-17982 ( abstract )
  • X. Li, A. D. Bond, K. E. Johansson and J. Van de Streek,
    Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and 13C solid-state NMR,
    Acta Crystallographica C 70 (2014) 784-789 ( abstract )
  • Jiri Czernek, Jiri Brus,
    The covariance of the differences between experimental and theoretical chemical shifts as an aid for assigning two-dimensional heteronuclear correlation solid-state NMR spectra,
    Chemical Physics Letters 608 (2014) 334-339 ( abstract )
  • Davide Presti, Alfonso Pedone, and Maria Cristina Menziani,
    Unraveling the Polymorphism of [(p-cymene)Ru(κN-INA)Cl2] through Dispersion-Corrected DFT and NMR GIPAW Calculations,
    Inorganic Chemistry 53 (2014) 7926-7935 ( abstract )
  • Peter Bleith, Maxence Valla, Petr Novak and Claire Villevieille,
    Elucidation of the reaction mechanism upon lithiation and delithiation of Cu0.5TiOPO44,
    Journal of Materials Chemistry A 2 (2014) 12513-12518 ( abstract )
  • Margaret A. Hanson, Victor V. Terskikh, Kim M. Baines, and Yining Huang,
    Chlorine-35 Solid-State NMR Spectroscopy as an Indirect Probe of Germanium Oxidation State and Coordination Environment in Germanium Chlorides,
    Inorganic Chemistry 53 (2014) 7377-7388 ( abstract )
  • Martin Dracinsky, Michal Sala and Paul Hodgkinson,
    Dynamics of water molecules and sodium ions in solid hydrates of nucleotides,
    CrystEngComm 16 (2014) 6756-6764 ( abstract )
  • Carmen Tripon et al.,
    Molecular structure elucidation of a new anhydrous polymorph of acyclovir: Experimental and computational approach,
    Revista de Chimie 6 (2014) 657-663 ( article )
  • Alexandra Faucher, Victor V. Terskikh, Roderick E. Wasylishen,
    Feasibility of arsenic and antimony NMR spectroscopy in solids: An investigation of some group 15 compounds,
    Solid State Nuclear Magnetic Resonance 61-62 (2014) 54-61 ( abstract )
  • Raphael Wischert, Pierre Florian, Christophe Coperet, Dominique Massiot, and Philippe Sautet,
    Visibility of Al Surface Sites of γ-Alumina: A Combined Computational and Experimental Point of View,
    J. Phys. Chem. C 118 (2014) 15292-15299 ( abstract )
  • Cory M. Widdifield, Igor Moudrakovski and David L. Bryce,
    Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration,
    Physical Chemistry Chemical Physics 16 (2014) 13340-13359 ( abstract )
  • Aleksandra Pajzderska et al.,
    Experimental and Solid-State Computational Study of Structural and Dynamic Properties in the Equilibrium Form of Temazepam,
    J. Phys. Chem. B 118 (2014) 6670-6679 ( abstract )
  • Timothy F. G. Green and Jonathan R. Yates,
    Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation,
    The Journal of Chemical Physics 140 (2014) 234106 ( abstract )
  • Aaron J. Rossini, Lyndon Emsley and Luke A. O'Dell,
    Dynamic nuclear polarisation enhanced 14N overtone MAS NMR spectroscopy,
    Physical Chemistry Chemical Physics 16 (2014) 12890-12899 ( abstract )
  • Frederic A. Perras and David L. Bryce,
    Boron-boron J coupling constants are unique probes of electronic structure: a solid-state NMR and molecular orbital study,
    Chemical Science 5 (2014) 2428-2437 ( abstract )
  • Anthony Kermagoret et al.,
    Chlorodiethylaluminum supported on silica: A dinuclear aluminum surface species with bridging μ2-Cl-ligand as a highly efficient co-catalyst for the Ni-catalyzed dimerization of ethene,
    Journal of Catalysis 313 (2014) 46-54 ( abstract )
  • Liliana Mazur et al.,
    Substituent and Solvent Effects on Intermolecular Interactions in Crystals of N-Acylhydrazone Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies,
    Crystal Growth & Design 14 (2014) 2263-2281 ( abstract )
  • Berislav Peric et al.,
    Solid-state NMR/NQR and first-principles study of two niobium halide cluster compounds,
    Solid State Nuclear Magnetic Resonance 59-60 (2014) 20-30 ( abstract )
  • Aymeric Sadoc et al.,
    NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations,
    Solid State Nuclear Magnetic Resonance 59-60 (2014) 1-7 ( abstract )
  • Nuiok M. Dicaire, Frederic A. Perras, David L. Bryce,
    23Na magic-angle spinning and double-rotation NMR study of solid forms of sodium valproate,
    Canadian Journal of Chemistry 92 (2014) 9-15 ( abstract )
  • Tomasz Pawlak and Marek J. Potrzebowski,
    Fine Refinement of Solid-State Molecular Structures of Leu- and Met-Enkephalins by NMR Crystallography,
    J. Phys. Chem. B 118 (2014) 3298-3309 ( abstract )
  • Erika Davies et al.,
    Citrate bridges between mineral platelets in bone,
    Proceedings of the National Academy of Sciences USAs 111 (2014) E1354-E1363 ( abstract )
  • Ping Li et al.,
    Structure determination of the theophylline-nicotinamide cocrystal: a combined powder XRD, 1D solid-state NMR, and theoretical calculation study,
    CrystEngComm 16 (2014) 3141-3147 ( abstract )
  • Andreas Brinkmann and Mattias EdenA,
    Central-transition double-quantum sideband NMR spectroscopy of half-integer quadrupolar nuclei: estimating internuclear distances and probing clusters within multi-spin networks,
    Physical Chemistry Chemical Physics 16 (2014) 7037-7050 ( abstract )
  • Teresa Alvaro-Munoz, Ana B. Pinar, Dubravka Sisak, Joaquin Perez-Pariente, and Luis Gomez-Hortiguela,
    Synthesis of the Aluminophosphate ICP-1 by Self-Assembly of 1,3-Diphenylguanidine: Insights into Supramolecular Aggregation,
    J. Phys. Chem. C 118 (2014) 4835-4845 ( abstract )
  • Hiyam Hamaed et al.,
    A 115In solid-state NMR study of low oxidation-state indium complexes,
    Chemical Science 5 (2014) 982-995 ( abstract )
  • Martin Dracinsky, Paul Hodgkinson,
    Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics,
    Chemistry - A European Journal 20 (2014) 2201-22077 ( abstract )
  • Scott Sneddon, Daniel M. Dawson, Chris J. Pickard and Sharon E. Ashbrook,
    Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes,
    Physical Chemistry Chemical Physics 16 (2014) 2660-2673 ( abstract )
  • Riza Dervisoglu et al.,
    Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5,
    Physical Chemistry Chemical Physics 16 (2014) 2597-2606 ( abstract )
  • Kevin M. N. Burgess, Yang Xu, Matthew C. Leclerc, and David L. Bryce,
    Alkaline-Earth Metal Carboxylates Characterized by 43Ca and 87Sr Solid-State NMR: Impact of Metal-Amine Bonding,
    Inorganic Chemistry 53 (2014) 552-561 ( abstract )
  • Elisa Gambuzzi et al.,
    Probing silicon and aluminium chemical environments in silicate and aluminosilicate glasses by solid state NMR spectroscopy and accurate first-principles calculations,
    Geochimica et Cosmochimica Acta 125 (2014) 170-185 ( abstract )
  • Kresimir Molcanov et al.,
    Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods,
    Physical Chemistry Chemical Physics 16 (2014) 998-1007 ( abstract )
  • Joanna S. Stevens et al.,
    Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes,
    Physical Chemistry Chemical Physics 16 (2014) 1150-1160 ( abstract )

2013

  • Markus Waibel, Oliver Pecher, Bernhard Mausolf, Frank Haarmann, Thomas F. Fassle,
    NaRb7(Si4-xGex)2 - Soluble Zintl Phases Containing Heteroatomic Tetrahedral [Si4-xGex]4- Clusters,
    European Journal of Inorganic Chemistry (2013) 5541-5546 ( abstract )
  • Markus Kalmutzki, Markus Stroebele, Scott Kroeker, John E. C. Wren, H. Jurgen Meyer,
    Synthesis and Characterization of the First Tetracyanamidogallate,
    European Journal of Inorganic Chemistry (2013) 6091-6096 ( abstract )
  • Frederick G. Vogt, Glenn R. Williams, Matthew N. Johnson, and Royston C. B. Copley,
    A Spectroscopic and Diffractometric Study of Polymorphism in Ethyl 3-{3-[((2R)-3-{[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]amino}-2-hydroxypropyl)oxy]-4,5-difluorophenyl}propanoate Hydrochloride,
    Crystal Growth & Design 13 (2013) 5353-5367 ( abstract )
  • Alexandre A. Arnold et al.,
    Structure of NaYF4 Upconverting Nanoparticles: A Multinuclear Solid-State NMR and DFT Computational Study,
    J. Phys. Chem. C 117 (2013) 25733-25741 ( abstract )
  • Vladimir K. Michaelis, Bjorn Corzilius, Albert A. Smith, and Robert G. Griffin,
    Dynamic Nuclear Polarization of 17O: Direct Polarization,
    J. Phys. Chem. B 117 (2013) 14894–14906 ( abstract )
  • Maria Baias et al.,
    De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography,
    Journal of the American Chemical Society 135 (2013) 17501-17507 ( abstract )
  • Maria Baias et al.,
    Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy,
    Physical Chemistry Chemical Physics 15 (2013) 8069–8080 ( abstract )
  • B. Njegic, E.M. Levin, K. Schmidt-Rohr,
    125Te NMR chemical-shift trends in PbTe-GeTe and PbTe-SnTe alloys,
    Solid State Nuclear Magnetic Resonance 55-56 (2013) 79–83 ( abstract )
  • Mamata Biswal, Monique Body, Christophe Legein, Aymeric Sadoc, Florent Boucher,
    NbF5 and TaF5: Assignment of 19F NMR resonances and chemical bond analysis from GIPAW calculations,
    Journal of Solid State Chemistry 207 (2013) 208–217 ( abstract )
  • Markus Kalmutzki et al.,
    Solid State Complex Chemistry: Formation, Structure, and Properties of Homoleptic Tetracyanamidogermanates RbRE[Ge(CN2)4] (RE = La, Pr, Nd, Gd),
    Inorganic Chemistry 52 (2013) 12372–12382 ( abstract )
  • Chiara Ferrara et al.,
    Local versus Average Structure in LaSrAl3O7: A NMR and DFT Investigation,
    J. Phys. Chem. C 117 (2013) 23451–23458 ( abstract )
  • Alberto J. Fernandez-Carrion et al.,
    Crystal Structure and Luminescent Properties of Eu3+-Doped A-La2Si2O7 Tetragonal Phase Stabilized by Spray Pyrolysis Synthesis,
    J. Phys. Chem. C 117 (2013) 20876–20886 ( abstract )
  • Simon J. Hibble et al.,
    Local and Average Structure in Zinc Cyanide: Toward an Understanding of the Atomistic Origin of Negative Thermal Expansion,
    Journal of the American Chemical Society 135 (2013) 16478–16489 ( abstract )
  • Flavia A. Martin, Mihaela M. Pop, Gheorghe Borodi, Xenia Filip, and Irina Kacso,
    Ketoconazole Salt and Co-crystals with Enhanced Aqueous Solubility,
    Crystal Growth & Design 13 (2013) 4295–4304 ( abstract )
  • Tetsuo Asakura et al.,
    Difference in the structures of alanine tri- and tetra-peptides with antiparallel β-sheet assessed by X-ray diffraction, solid-state NMR and chemical shift calculations by GIPAW,
    Biopolymers 101 (2014) 13–20 ( abstract )
  • Frederick G. Vogt, Hao Yin, Rachel G. Forcino, and Lianming Wu,
    17O Solid-State NMR as a Sensitive Probe of Hydrogen Bonding in Crystalline and Amorphous Solid Forms of Diflunisal,
    Molecular Pharmaceutics 10 (2013) 3433–3446 ( abstract )
  • Gregory J. Rees et al.,
    A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates,
    CrystEngComm 15 (2013) 8823–8839 ( abstract )
  • Peter J. Pallister, Igor L. Moudrakovski, Gary D. Enright and John A. Ripmeester,
    Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations,
    CrystEngComm 15 (2013) 8808–8822 ( abstract )
  • Dmytro V. Dudenko, Jonathan R. Yates, Kenneth D. M. Harris and Steven P. Brown,
    An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π-π interactions in driving cocrystallisation of indomethacin and nicotinamide,
    CrystEngComm 15 (2013) 8797–8807 ( abstract )
  • Frederic A. Perras, Ilia Korobkov and David L. Bryce,
    NMR crystallography of sodium diphosphates: combining dipolar, shielding, quadrupolar, diffraction, and computational information,
    CrystEngComm 15 (2013) 8728–8738 ( abstract )
  • Martin Dracinsky and Paul Hodgkinson,
    A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters,
    CrystEngComm 15 (2013) 8705–8712 ( abstract )
  • James K. Harper, Robbie Iuliucci, Matthew Gruber and Keyton Kalakewich,
    Refining crystal structures with experimental 13C NMR shift tensors and lattice-including electronic structure methods,
    CrystEngComm 15 (2013) 8693–8704 ( abstract )
  • Tomasz Pawlak, Piotr Paluch, Katarzyna Trzeciak-Karlikowska, Agata Jeziorna and Marek J. Potrzebowski,
    Study of the thermal processes in molecular crystals of peptides by means of NMR crystallography,
    CrystEngComm 15 (2013) 8680–8692 ( abstract )
  • Valerie R. Seymour, Eike C. V. Eschenroeder, Maria Castro, Paul A. Wright and Sharon E. Ashbrook,
    Application of NMR crystallography to the determination of the mechanism of charge-balancing in organocation-templated AlPO STA-2,
    CrystEngComm 15 (2013) 8668–8679 ( abstract )
  • Luke A. O'Dell, Rongliang He and Jessica Pandohee,
    Identifying H-N proximities in solid-state NMR using 14N overtone irradiation under fast MAS,
    CrystEngComm 15 (2013) 8657–8667 ( abstract )
  • Jiri Czernek and J. Brus,
    Theoretical predictions of the two-dimensional solid-state NMR spectra: A case study of the 13C-1H correlations in metergoline,
    Chemical Physics Letters 586 (2013) 56–60 ( abstract )
  • Elisa Carignani, Silvia Borsacchi, Jonathan P. Bradley, Steven P. Brown, and Marco Geppi,
    Strong Intermolecular Ring Current Influence on 1H Chemical Shifts in Two Crystalline Forms of Naproxen: a Combined Solid-State NMR and DFT Study,
    J. Phys. Chem. C 117 (2013) 17731–17740 ( abstract )
  • Cory M. Widdifield et al.,
    Multinuclear Solid-State Magnetic Resonance as a Sensitive Probe of Structural Changes upon the Occurrence of Halogen Bonding in Co-crystals,
    Chemistry - A European Journal 19 (2013) 11949–11962 ( abstract )
  • Kevin M. N. Burgess, Yang Xu, Matthew C. Leclerc, and David L. Bryce,
    Insight into Magnesium Coordination Environments in Benzoate and Salicylate Complexes through 25Mg Solid-State NMR Spectroscopy,
    J. Phys. Chem. A 117 (2013) 6561–6570 ( abstract )
  • Xianqi Kong et al.,
    Solid-State 17O NMR of Pharmaceutical Compounds: Salicylic Acid and Aspirin,
    J. Phys. Chem. B 117 (2013) 9643–9654 ( abstract )
  • Anthony Kermagoret et al.,
    Triisobutylaluminum: bulkier and yet more reactive towards silica surfaces than triethyl or trimethylaluminum,
    Dalton Transactions 42 (2013) 12681–12687 ( abstract )
  • Piotr Paluch, Tomasz Pawlak, Jean-Paul Amoureux, Marek J. Potrzebowski,
    Simple and accurate determination of X-H distances under ultra-fast MAS NMR,
    Journal of Magnetic Resonance 233 (2013) 56–63 ( abstract )
  • Phillip Schmieder et al.,
    CFA-1: the first chiral metal-organic framework containing Kuratowski-type secondary building units,
    Dalton Transactions 42 (2013) 10786–10797 ( abstract )
  • John M. Griffin, Sharon E. Ashbrook,
    Solid-State NMR of High-Pressure Silicates in the Earth's Mantle,
    Annual Reports on NMR Spectroscopy 79 (2013) 241–332 ( abstract )
  • Igor L. Moudrakovski,
    Recent Advances in Solid-State NMR of Alkaline Earth Elements,
    Annual Reports on NMR Spectroscopy 79 (2013) 129–240 ( abstract )
  • Martin Dracinsky et al.,
    Resolution of Organic Polymorphic Crystals by Raman Spectroscopy,
    J. Phys. Chem. B 117 (2013) 7297–7307 ( abstract )
  • Dmytro V. Dudenko et al.,
    Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids,
    J. Phys. Chem. C 117 (2013) 12258–12265 ( abstract )
  • Frederic A. Perras and David L. Bryce,
    Measuring dipolar and J coupling between quadrupolar nuclei using double-rotation NMR,
    Journal of Chemical Physics 138 (2013) 174202 ( abstract )
  • Jonathan F. Stebbins, Sabyasachi Sen,
    Oxide ion speciation in potassium silicate glasses: New limits from 17O NMR,
    Journal of Non-Crystalline Solids 368 (2013) 17–22 ( abstract )
  • Cody L. Hoop, Robbie J. Iuliucci,
    13C chemical-shift anisotropy of alkyl-substituted aromatic carbon in anthracene derivatives,
    Solid State Nuclear Magnetic Resonance 53 (2013) 1–12 ( abstract )
  • Darren H. Brouwer et al.,
    A General Protocol for Determining the Structures of Molecularly Ordered but Noncrystalline Silicate Frameworks,
    Journal of the American Chemical Society 135 (2013) 5641–5655 ( abstract )
  • Anusree Viswanath Kuttatheyil et al.,
    Synthesis, Crystal Structure, and Solid-State NMR Investigations of Heteronuclear Zn/Co Coordination Networks - A Comparative Study,
    Inorganic Chemistry 52 (2013) 4431–4442 ( abstract )
  • Xenia Filip, Ioana-Georgeta Grosu, Maria Miclaus and Claudiu Filip,
    NMR crystallography methods to probe complex hydrogen bonding networks: application to structure elucidation of anhydrous quercetin,
    CrystEngComm 15 (2013) 4131–4142 ( abstract )
  • Luke A. O'Dell, Igor L. Moudrakovski,
    A combined ultra-wideline solid-state NMR and DFT study of 137Ba electric field gradient tensors in barium compounds,
    Chemical Physics Letters 565 (2013) 56–60 ( abstract )
  • Evgeniy Papulovskiy, Alexandre A. Shubin, Victor V. Terskikh, Chris J. Pickard and Olga B. Lapina,
    Theoretical and experimental insights into applicability of solid-state 93Nb NMR in catalysis,
    Physical Chemistry Chemical Physics 15 (2013) 5115–5131 ( abstract )
  • Jarkko Vahakangas, Suvi Ikalainen, Perttu Lantto and Juha Vaara,
    Nuclear magnetic resonance predictions for graphenes: concentric finite models and extrapolation to large systems,
    Physical Chemistry Chemical Physics 15 (2013) 4634–4641 ( abstract )
  • John M. Griffin, Andrew J. Berry, Daniel J. Frost, Stephen Wimperis and Sharon E. Ashbrook,
    Water in the Earth's mantle: a solid-state NMR study of hydrous wadsleyite,
    Chemical Science 4 (2013) 1523–1538 ( abstract )
  • Andrew S. Tatton et al.,
    Probing Hydrogen Bonding in Cocrystals and Amorphous Dispersions Using 14N-1H HMQC Solid-State NMR,
    Molecular Pharmaceutics 10 (2013) 999–1007 ( abstract )
  • Danielle Laurencin, Mark E. Smith,
    Development of 43Ca solid state NMR spectroscopy as a probe of local structure in inorganic and molecular materials,
    Progress in Nuclear Magnetic Resonance Spectroscopy 68 (2013) 1–40 ( abstract )
  • Charlotte Martineau et al.,
    Structural investigation of α-LaZr2F11 by coupling X-ray powder diffraction, 19F solid state NMR and DFT calculations,
    Journal of Solid State Chemistry 199 (2013) 326–333 ( abstract )
  • Luke A. O'Dell and Andreas Brinkmann,
    14N overtone NMR spectra under magic angle spinning: Experiments and numerically exact simulations,
    Journal of Chemical Physics 138 (2013) 064201 ( abstract )
  • Tomasz Pawlak, Magdalena Jaworska and Marek J. Potrzebowski,
    NMR crystallography of α-poly(L-lactide),
    Physical Chemistry Chemical Physics 15 (2013) 3137–3145 ( abstract )
  • Jerome Cuny et al.,
    95Mo Solid-State Nuclear Magnetic Resonance Spectroscopy and Quantum Simulations: Synergetic Tools for the Study of Molybdenum Cluster Materials,
    Inorganic Chemistry 52 (2013) 617–627 ( abstract )
  • Karen E. Johnston, Martin R. Mitchell, Frederic Blanc, Philip Lightfoot, and Sharon E. Ashbrook,
    Structural Study of La1-xYxScO3, Combining Neutron Diffraction, Solid-State NMR, and First-Principles DFT Calculations,
    J. Phys. Chem. C 117 (2013) 2252–2265 ( abstract )
  • Steven N. Girard et al.,
    Analysis of Phase Separation in High Performance PbTe-PbS Thermoelectric Materials,
    Advanced Functional Materials 23 (2013) 747–757 ( abstract )
  • Jiri Czernek, Tomasz Pawlak, Marek J. Potrzebowski, Jiri Brus,
    The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate,
    Chemical Physics Letters 555 (2013) 135–140 ( abstract )

2012

  • Andrew S. Tatton, Jonathan P. Bradley, Dinu Iuga und Steven P. Brown,
    14N-1H Heteronuclear Multiple-Quantum Correlation Magic-Angle Spinning NMR Spectroscopy of Organic Solids,
    Zeitschrift fur Physikalische Chemie 226 (2012) 1187–1203 ( abstract )
  • Sylvian Cadars et al.,
    New Insights into the Molecular Structures, Compositions, and Cation Distributions in Synthetic and Natural Montmorillonite Clays,
    Chemistry of Materials 24 (2012) 4376–4389 ( abstract )
  • Magdalena Jaworska, Tomasz Pawlak, Rafal Kruszynski, Marta Cwiklinska, and Marek Krzeminski,
    NMR Crystallography Comparative Studies of Chiral (1R,2S,3R,5R)-3-Amino-6,6-dimethylbicyclo[3.1.1]heptan-2-ol and Its p-Toluenesulfonamide Derivative,
    Crystal Growth & Design 12 (2012) 5956–5965 ( abstract )
  • S. Derenne et al.,
    New insights into the structure and chemistry of Titan's tholins via13C and 15N solid state nuclear magnetic resonance spectroscopy,
    Icarus 221 (2012) 844–853 ( abstract )
  • Brett C. Feland, Guy M. Bernard, Roderick E. Wasylishen,
    A solid-state NMR investigation of the colossal expansion material, Ag3Co(CN)6,
    Canadian Journal of Chemistry 90 (2012) 891–901 ( abstract )
  • Christian Bonhomme et al.,
    First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View,
    Chemical Reviews 112 (2012) 5733–5779 ( abstract )
  • Pierre Florian, Emmanuel Veron, Timothy F. G. Green, Jonathan R. Yates, and Dominique Massiot,
    Elucidation of the Al/Si Ordering in Gehlenite Ca2Al2SiO7 by Combined 29Si and 27Al NMR Spectroscopy/Quantum Chemical Calculations,
    Chemistry of Materials 24 (2012) 4068–4079 ( abstract )
  • Michal Leskes et al.,
    Direct Detection of Discharge Products in Lithium-Oxygen Batteries by Solid-State NMR Spectroscopy,
    Angewandte Chemie International Edition 51 (2012) 8560–8563 ( abstract )
  • Thorsten Goebel, Alim Ormeci, Oliver Pecher, Frank Haarmann,
    The Silicides M4Si4 with M = Na, K, Rb, Cs, and Ba2Si4 - NMR Spectroscopy and Quantum Mechanical Calculations,
    Zeitschrift fur anorganische und allgemeine Chemie 638 (2012) 1437–1445 ( abstract )
  • Xianqi Kong et al.,
    Variable-Temperature 17O NMR Studies Allow Quantitative Evaluation of Molecular Dynamics in Organic Solids,
    J. Am. Chem. Soc. 134 (2012) 14609–14617 ( abstract )
  • Lucienne Buannic, Frederic Blanc, Derek S. Middlemiss, and Clare P. Grey,
    Probing Cation and Vacancy Ordering in the Dry and Hydrated Yttrium-Substituted BaSnO3 Perovskite by NMR Spectroscopy and First Principles Calculations: Implications for Proton Mobility,
    J. Am. Chem. Soc. 134 (2012) 14483–14498 ( abstract )
  • P. Vajeeston, P. Ravindran, M. Fichtner, and H. Fjellvag,
    Influence of Crystal Structure of Bulk Phase on the Stability of Nanoscale Phases: Investigation on MgH2 Derived Nanostructures,
    J. Phys. Chem. C 116 (2012) 18965–18972 ( abstract )
  • Frederic A. Perras and David L. Bryce,
    Multinuclear Magnetic Resonance Crystallographic Structure Refinement and Cross-Validation Using Experimental and Computed Electric Field Gradients: Application to Na2Al2B2O7,
    J. Phys. Chem. C 116 (2012) 19472–19482 ( abstract )
  • D. Laurencin et al.,
    25Mg Solid-State NMR of Magnesium Phosphates: High Magnetic Field Experiments and Density Functional Theory Calculations,
    J. Phys. Chem. C 116 (2012) 19984–19995 ( abstract )
  • David C. Apperley, A. Fraser Markwell, Robin K. Harris, Paul Hodgkinson,
    NMR characterisation of structure in solvates and polymorphs of formoterol fumarate,
    Magnetic Resonance in Chemistry 50 (2012) 680–690 ( abstract )
  • Alberth Lari et al.,
    Models for incomplete nucleophilic attack on a protonated carbonyl group and electron-deficient alkenes: salts and zwitterions from 1-dimethylamino-naphthalene-8-carbaldehyde,
    Organic & Biomolecular Chemistry 10 (2012) 7763–7779 ( abstract )
  • Laura Martel, Sylvian Cadars, Emmanuel Veron, Dominique Massiot, Michael Deschamps,
    Effects of the orientation of the 23Na-29Si dipolar vector on the dipolar mediated heteronuclear solid state NMR correlation spectrum of crystalline sodium silicates,
    Solid State Nuclear Magnetic Resonance 45-46 (2012) 1–10 ( abstract )
  • Keiji Shimoda, Aki Yamane, Takayuki Ichikawa, and Yoshitsugu Kojima,
    First-Principles Calculations of Potassium Amidoborane KNH2BH3: Structure and 39K NMR Spectroscopy,
    J. Phys. Chem. C 116 (2012) 20666–20672 ( abstract )
  • David C. Apperley et al.,
    Computation of magnetic shielding to simultaneously validate a crystal structure and assign a solid-state NMR spectrum,
    Journal of Molecular Structure 1015 (2012) 192–201 ( abstract )
  • Andre Sutrisno, Lei Liu, Jinxiang Dong and Yining Huang,
    Solid-State 91Zr NMR Characterization of Layered and Three-Dimensional Framework Zirconium Phosphates,
    J. Phys. Chem. C 116 (2012) 17070–17081 ( abstract )
  • Christian Bonhomme et al.,
    87Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses,
    J. Am. Chem. Soc. 134 (2012) 12611–12628 ( abstract )
  • Erika Davies, Melinda J. Duer, Sharon E. Ashbrook, and John M. Griffin,
    Applications of NMR Crystallography to Problems in Biomineralization: Refinement of the Crystal Structure and 31P Solid-State NMR Spectral Assignment of Octacalcium Phosphate,
    J. Am. Chem. Soc. 134 (2012) 12508–12515 ( abstract )
  • Mahrez Amri et al.,
    A Multinuclear Solid-State NMR Study of Templated and Calcined Chabazite-Type GaPO-34,
    J. Phys. Chem. C 116 (2012) 15048–15057 ( abstract )
  • Mariana Sardo et al.,
    Combining Multinuclear High-Resolution Solid-State MAS NMR and Computational Methods for Resonance Assignment of Glutathione Tripeptide,
    J. Phys. Chem. A 116 (2012) 6711–6719 ( abstract )
  • Alfonso Pedone, Elisa Gambuzzi, and Maria Cristina Menziani,
    Unambiguous Description of the Oxygen Environment in Multicomponent Aluminosilicate Glasses from 17O Solid State NMR Computational Spectroscopy,
    J. Phys. Chem. C 116 (2012) 14599–14609 ( abstract )
  • Kevin M. N. Burgess et al.,
    Sodium-23 solid-state nuclear magnetic resonance of commercial sodium naproxen and its solvates,
    Journal of Pharmaceutical Sciences 101 (2012) 2930–2940 ( abstract )
  • Volodymyr Babizhetskyy et al.,
    Structural, electronic and magnetic properties of layered REBC2C compounds (RE=Dy, Tm, Lu),
    Journal of Solid State Chemistry 191 (2012) 121–128 ( abstract )
  • Matthew Jeletic et al.,
    First structural evidence for multiple alkali metals between sandwich decks in a metallocene,
    Dalton Transactions 41 (2012) 8060–8066 ( abstract )
  • Sabine Devautour-Vinot et al.,
    Structure and Dynamics of the Functionalized MOF Type UiO-66(Zr): NMR and Dielectric Relaxation Spectroscopies Coupled with DFT Calculations,
    Chemistry of Materials 24 (2012) 2168–2177 ( abstract )
  • Alfonso Pedone, Thibault Charpentier and Maria Cristina Menziani,
    The structure of fluoride-containing bioactive glasses: new insights from first-principles calculations and solid state NMR spectroscopy,
    Journal of Materials Chemistry 22 (2012) 12599–12608 ( abstract )
  • John M. Griffin et al.,
    Ionothermal 17O enrichment of oxides using microlitre quantities of labelled water,
    Chemical Science 3 (2012) 2293–2300 ( abstract )
  • Mamata Biswal et al.,
    Structural Investigation of α- and β-Sodium Hexafluoroarsenate, NaAsF6, by Variable Temperature X-ray Powder Diffraction and Multinuclear Solid-State NMR, and DFT Calculations,
    J. Phys. Chem. C 116 (2012) 11682–11693 ( abstract )
  • Isa Fonseca, Maria Baias, Sophia E. Hayes, Chris J. Pickard, and Marko Bertmer,
    Effects of Aromatic Substitution on the Photodimerization Kinetics of β-trans Cinnamic Acid Derivatives Studied with 113C Solid-State NMR,
    J. Phys. Chem. C 116 (2012) 12212–12218 ( abstract )
  • Ali A. Hassanali, Jerome Cuny, Michele Ceriotti, Chris J. Pickard, and Michele Parrinello,
    The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates,
    J. Am. Chem. Soc. 134 (2012) 8557–8569 ( abstract )
  • Frederic A. Perras, David L. Bryce,
    Direct Investigation of Covalently Bound Chlorine in Organic Compounds by Solid-State 35Cl NMR Spectroscopy and Exact Spectral Line-Shape Simulations,
    Angewandte Chemie International Edition 51 (2012) 4227–4230 ( abstract )
  • Kevin M. N. Burgess, Ilia Korobkov, David L. Bryce,
    A Combined Solid-State NMR and X-ray Crystallography Study of the Bromide Ion Environments in Triphenylphosphonium Bromides,
    Chemistry - A European Journal 18 (2012) 5748–5758 ( abstract )
  • Se-Woung Oh et al.,
    Solid-state 11B and 13C NMR, IR, and X-ray crystallographic characterization of selected arylboronic acids and their catechol cyclic esters,
    Magnetic Resonance in Chemistry 50 (2012) 388–401 ( abstract )
  • Frederic Blanc et al.,
    Thermal phase transformations in LaGaO3 and LaAlO3 perovskites: An experimental and computational solid-state NMR study,
    Solid State Nuclear Magnetic Resonance 42 (2012) 87–97 ( abstract )
  • Michael Deschamps et al.,
    A solid-state NMR study of C70: A model molecule for amorphous carbons,
    Solid State Nuclear Magnetic Resonance 42 (2012) 81–86 ( abstract )
  • Rachel Nathaniel Kerber et al.,
    Nature and Structure of Aluminum Surface Sites Grafted on Silica from a Combination of High-Field Aluminum-27 Solid-State NMR Spectroscopy and First-Principles Calculations,
    J. Am. Chem. Soc. 134 (2012) 6767–6775 ( abstract )
  • Jonathan P. Bradley et al.,
    Probing intermolecular hydrogen bonding in sibenadet hydrochloride polymorphs by high-resolution 1H double-quantum solid-state NMR spectroscopy,
    Journal of Pharmaceutical Sciences 101 (2012) 1821–1830 ( abstract )
  • Alfonso Pedone, Elisa Gambuzzi, Gianluca Malavasi and Maria Cristina Menziani,
    First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass,
    Theoretical Chemistry Accounts 131 (2012) 1147 ( abstract )
  • Martin Dracinsky and Petr Bour,
    Vibrational averaging of the chemical shift in crystalline α-glycine,
    Journal of Computational Chemistry 33 (2012) 1080–1089 ( abstract )
  • Francesco Caruso et al.,
    The Question of cis versus trans Configuration in Octahedral Metal Diketonates: An In-Depth Investigation on Diorganobis(4-acyl-5-pyrazolonato)tin(IV) Complexes,
    European Journal of Inorganic Chemistry 9 (2012) 1369–1379 ( abstract )
  • Andrew S. Tatton et al.,
    Probing intermolecular interactions and nitrogen protonation in pharmaceuticals by novel 15N-edited and 2D 14N-1H solid-state NMR,
    CrystEngComm 14 (2012) 2654–2659 ( abstract )
  • Anne-Laure Rollet et al.,
    Synthesis and Structure Resolution of RbLaF4,
    Inorganic Chemistry 51 (2012) 2272–2282 ( abstract )
  • John P. S. Mowat et al.,
    A novel structural form of MIL-53 observed for the scandium analogue and its response to temperature variation and CO2 adsorption,
    Dalton Transactions 41 (2012) 3937–3941 ( abstract )
  • Martin R. Mitchell, Diego Carnevale, Robin Orr, Karl R. Whittle and Sharon E. Ashbrook,
    Exploiting the Chemical Shielding Anisotropy to Probe Structure and Disorder in Ceramics: 89Y MAS NMR and First-Principles Calculations,
    J. Phys. Chem. C 116 (2012) 4273–4286 ( abstract )
  • Alex Rojas, Luis Gomez-Hortiguela, and Miguel A. Camblor,
    Zeolite Structure Direction by Simple Bis(methylimidazolium) Cations: The Effect of the Spacer Length on Structure Direction and of the Imidazolium Ring Orientation on the 19F NMR Resonances,
    J. Am. Chem. Soc. 134 (2012) 3845–3856 ( abstract )
  • Robert J. Attrell, Cory M. Widdifield, Ilia Korobkov, and David L. Bryce,
    Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy,
    Crystal Growth & Design 12 (2012) 1641–1653 ( abstract )
  • Takatsugu Endo, Scarlett Widgeon, Ping Yu, Sabyasachi Sen, and Keiko Nishikawa,
    Cation and anion dynamics in supercooled and glassy states of the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate: Results from 13C, 31P , and 19F NMR spectroscopy,
    Physical Review B 85 (2012) 054307 ( abstract )
  • Jiri Czernek, Tomasz Pawlak, Marek J. Potrzebowski,
    Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state,
    Chemical Physics Letters 527 (2012) 31–35 ( abstract )
  • Marco Delgado et al.,
    Evolution of Structure and of Grafting Properties of γ-Alumina with Pretreatment Temperature,
    J. Phys. Chem. C 116 (2012) 834–843 ( abstract )
  • Luke A. O'Dell, Christopher I. Ratcliffe, Xianqi Kong, and Gang Wu,
    Multinuclear Solid-State Nuclear Magnetic Resonance and Density Functional Theory Characterization of Interaction Tensors in Taurine,
    J. Phys. Chem. A 116 (2012) 1008–1014 ( abstract )
  • Martin Dracinsky, Milos Budesinsky, Beata Warzajtis, and Urszula Rychlewska,
    Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods,
    J. Phys. Chem. A 116 (2012) 680–688 ( abstract )

2011

  • Borys Osmialowski, Erkki Kolehmainen, Satu Ikonen, Kari Ahonen, Miika Lofman,
    NMR crystallography of 2-acylamino-6-[1H]-pyridones: Solid-state NMR, GIPAW computational, and single crystal X-ray diffraction studies,
    Journal of Molecular Structure 1006 (2011) 678–683 ( abstract )
  • Amy L. Webber et al.,
    Identifying Guanosine Self Assembly at Natural Isotopic Abundance by High-Resolution 1H and 13C Solid-State NMR Spectroscopy,
    Journal of the American Chemical Society 133 (2011) 19777–19795 ( abstract )
  • 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: JP-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 GexSe1-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(H1.5PO4)(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 IIAo,
    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.

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