Publications
Publications (refereed or edited, HQP in BOLD Italics)
42. C.M. Widdifield and F. Zakeri. Resolving Structural Ambiguities via Solid-State NMR in Modern NMR Crystallography: Concepts and Applications, D. L. Bryce, Ed., Royal Society of Chemistry, accepted.
41. C.M. Widdifield and F. Zakeri. Can Simple 'Molecular' Corrections Outperform PAW DFT in the Prediction of 35Cl EFG Tensor Parameters for Chlorine-Containing Systems? in press.
40. C.M. Widdifield and N. Kaur. NMR of Nanoparticles in Volume 9 of Comprehensive Inorganic Chemistry (Third Edition), J. Reedijk and K. Poeppelmeier, Eds., 2023, 398-449.
39. R. Jabbour, M. Renom-Carrasco, K.W. Chan, L. Völker, P. Beeruyer, Z. Wang, C.M. Widdifield, M. Lelli, D. Gajan, C. Copéret, C. Thieuleux, and A. Lesage. Multiple Surface Site Three-Dimensional Structure Determination of a Supported Molecular Catalyst. J. Am. Chem. Soc., 2022, 144, 10270-10281.
38. C.M. Widdifield, J.D. Farrell, J.C. Cole, J.A.K. Howard, and P. Hodgkinson. Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts. Chem. Sci., 2020, 11, 2987-2992.
37. A. Hofstetter, M. Balodis, F.M. Paruzzo, C.M. Widdifield, G. Stevanato, A.C. Pinon, P.J. Bygrave, G.M. Day, and L. Emsley. Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints. J. Am. Chem. Soc., 2019, 141, 16624-16634.
36. S.O. Nilsson Lill, C.M. Widdifield, A. Pettersen, A. Svensk-Ankarberg, M. Lindkvist, P. Aldred, S. Gracin, N. Shankland, K. Shankland, S. Schantz, and L. Emsley. Elucidating an Amorphous Form Stabilization Mechanism for Tenapanor Hydrochloride: Crystal Structure Analysis Using X-ray Diffraction, NMR Crystallography, and Molecular Modeling. Mol. Pharm., 2018, 15, 1476-1487.
35. K.M.N. Burgess, C.M. Widdifield, Y. Xu, C. Leroy, and D. L. Bryce. Structural Insights from 59Co Solid-State NMR Experiments on Organocobalt(I) Catalysts. Chem. Phys. Chem., 2018, 2, 227-236.
34. C.M. Widdifield, S.O. Nilsson Lill, A. Broo, M. Lindkvist, A. Pettersen, A. Svensk-Ankarberg, P. Aldred, S. Schantz, and L. Emsley. Does Z' Equal 1 or 2? Enhanced Powder NMR Crystallography Verification of a Disordered Room Temperature Crystal Structure of a p38 Inhibitor for Chronic Obstructive Pulmonary Disease. Phys. Chem. Chem. Phys., 2017, 19, 16650-16661.
33. O. Socha, P. Hodgkinson, C.M. Widdifield, J.R. Yates, and M. Dračinský. Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings. J. Phys. Chem. A, 2017, 121, 4103-4113.
32. C.M. Widdifield. Applications of Solid-State 43Ca Nuclear Magnetic Resonance: Superconductors, Glasses, Biomaterials, and NMR Crystallography in Annual Reports on NMR Spectroscopy, G. A. Webb, Ed., 2017, 92, 227-363. Invited Contribution.
31. H. Al-Johani, E. Abou-Hamad, A. Jedidi, C.M. Widdifield, J. Viger-Gravel, S.S. Sangaru, D. Gajan, D.H. Anjum, S. Ould-Chikh, M.N. Hedhili, A. Gurinov, M.J. Kelly, M. El Eter, L. Cavallo, L. Emsley, and J.M. Basset. The structure and binding mode of citrate in the stabilization of gold nanoparticles. Nat. Chem., 2017, 9, 890-895.
30. P. Berruyer, M. Lelli, M.P. Conley, D.L. Silverio, C.M. Widdifield, G. Siddiqi, D. Gajan, A. Lesage, C. Copéret, and L. Emsley. Three-Dimensional Structure Determination of Surface Sites. J. Am. Chem. Soc., 2017, 139, 849-855.
29. C.M. Widdifield, H. Robson, and P. Hodgkinson. Furosemide's One Little Hydrogen Atom: NMR Crystallography Structure Verification of Powdered Molecular Organics. Chem. Commun., 2016, 52, 6685 - 6688.
28. S. Nour, C.M. Widdifield, L. Kobera, K.M.N. Burgess, D. Errulat, V.V. Terskikh, and D. Bryce. Oxygen-17 NMR spectroscopy of water molecules in solid hydrates. Can. J. Chem., 2016, 94, 189 - 197.
27. N. Maity, S. Barman, E. Callens, M. K. Samantaray, E. Abou-Hamad, Y. Minenkov, V. D'Elia, A. S. Hoffman, C. M. Widdifield, L. Cavallo, B. C. Gates, and J.-M. Basset. Controlling the Hydrogenolysis of Silica-Supported Tungsten Pentamethyl Leads to a Class of Highly Electron Deficient Partially Alkylated Metal Hydrides. Chem. Sci., 2016, 7, 1558 - 1568.
26. J. R. Peet, C. M. Widdifield, D. C. Apperley, P. Hodgkinson, M. R. Johnson, and I. R. Evans. Na+ mobility in sodium strontium silicate fast ion conductors. Chem. Commun., 2015, 51, 17163 - 17165.
25. A. C. Pinon, A. J. Rossini, C. M. Widdifield, D. Gajan, and L. Emsley. Polymorphs of Theophylline Characterized by DNP Enhanced Solid-State NMR. Mol. Pharm., 2015, 12, 4146 - 4153.
24. V. D'Elia, H. Dong, A. J. Rossini, C. M. Widdifield, S. V. C. Vummaleti, Y. Minenkov, A. Poater, E. Abou-Hamad, J. D. A. Pelletier, L. Cavallo, L. Emsley, and J.-M. Basset. Cooperative effect of monopodal silica-supported niobium complex pairs enhancing catalytic cyclic carbonate production. J. Am. Chem. Soc., 2015, 137, 7728 - 7739.
23. C. M. Widdifield, F. A. Perras, and D. 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.
Phys. Chem. Chem. Phys., 2015, 17, 10118 - 10134. (Web Link) (.pdf file)
22. C. M. Widdifield, I. Moudrakovski, and D. L. Bryce. Calcium-43 Chemical Shift and Electric Field Gradient Tensor Interplay: A Sensitive Probe of Structure, Polymorphism, and Hydration.
Phys. Chem. Chem. Phys., 2014, 16, 13340 - 13359. (Web Link) (.pdf file)
21. A. J. Rossini, C. M. Widdifield, A. Zagdoun, M. Lelli, M. Schwarzwälder, C. Copéret, A. Lesage, and L. Emsley. Dynamic Nuclear Polarization Enhanced Spectroscopy for Pharmaceutical Formulations.
J. Am. Chem. Soc., 2014, 136, 2324 - 2334. (Web Link) (.pdf file)
20. M. K. Samantaray, E. Callens, E. Abou-Hamad, A. J. Rossini, C. M. Widdifield, R. Dey, L. Emsley, and J.-M. Basset.
WMe6 Tamed by Silica: ≡Si-O-WMe5 as an Efficient, Well-Defined Species for Alkane Metathesis, Leading to the Observation of a Supported W-Methyl/Methylidyne Species.
J. Am. Chem. Soc., 2014, 136, 1054 - 1061. (Web Link) (.pdf file)
19. C. M. Widdifield, G. Cavallo, G. A. Facey, T. Pilati, J. Lin, P. Metrangolo, G. Resnati, and D. L. Bryce.
Multinuclear Solid-State Magnetic Resonance as a Sensitive Probe of Structural Changes upon the Occurrence of Halogen Bonding in Co-crystals.
Chem. Eur. J., 2013, 19, 11949 - 11962. (Web Link) (.pdf file)
18. M. Baias, C. M. Widdifield, J.-N. Dumez, H. P. G. Thompson, T. G. Cooper, E. Salager, S. Bassil, R. S. Stein, A. Lesage, G. M. Day, and L. Emsley.
Powder Crystallography of Pharmaceutical Materials by Combined Crystal Structure Prediction and Solid-State 1H NMR Spectroscopy.
Phys. Chem. Chem. Phys., 2013, 15, 8069 - 8080. (Web Link) (.pdf file) (HOT ARTICLE!) (COVER ARTICLE!)
17. F. A. Perras, C. M. Widdifield, and D. L. Bryce.
QUEST - Quadrupolar Exact Software: a Fast Graphical Program for the Exact Simulation of NMR and NQR Spectra for Quadrupolar Nuclei.
Solid State Nucl. Magn. Reson., 2012, 45-46, 36 - 44. (Web Link) (.pdf file)
16. R. J. Attrell, C. M. Widdifield, I. Korobkov, and D. L. Bryce.
Weak Halogen Bonding in Solid Haloanilinium Halides Directly Probed via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy.
Cryst. Growth Des., 2012, 12, 1641 - 1653. (Web Link) (.pdf file)
15. C. M. Widdifield, T. Jurca, D. S. Richeson, and D. L. Bryce.
Using 69/71Ga Solid-State NMR and 127I NQR as Probes to Elucidate the Composition of "GaI".
Polyhedron, 2012, 35, 96 - 100. (Web Link) (.pdf file)
14. C. M. Widdifield, A. D. Bain, and D. L. Bryce.
Definitive Solid-State 185/187Re NMR Spectral Evidence for and Analysis of the Origin of High-Order Quadrupole-Induced Effects for I = 5/2.
Phys. Chem. Chem. Phys., 2011, 13, 12413 - 12420. (COVER ARTICLE!) (Web Link) (.pdf File)
13. D. L. Bryce, C. M. Widdifield, R. P. Chapman, and R. J. Attrell.
Chlorine, Bromine, and Iodine Solid-State NMR.
in Encyclopedia of Magnetic Resonance, R. K. Harris, and R. E. Wasylishen, Eds., 2011, John Wiley: Chichester. (Web Link) (.pdf File)
12. C. M. Widdifield, and D. L. Bryce.
A Multinuclear Solid-State Magnetic Resonance and GIPAW DFT Study of Anhydrous Calcium Chloride and its Hydrates.
Can. J. Chem., 2011, 89, 754 - 763. (Web Link) (.pdf File)
11. C. M. Widdifield, and D. 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, 2010, 114, 10810 - 10823. (Web Link) (.pdf File)
10. C. M. Widdifield, and D. 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, 2010, 114, 2102 - 2116. (Web Link) (.pdf File)
9. T. Pathmalingham, F. Habib, C. M. Widdifield, F. Loiseau, T. J. Burchell, S. I. Gorelsky, A. M. Beauchemin, D. L. Bryce, and M. Murugesu.
Combining Oximes with Azides to Create A Novel 1-D [NaCoIII2] System: Synthesis, Structure and Solid-State NMR.
Dalton Trans., 2010, 39, 1504 - 1510. (Web Link) (.pdf File)
8. R. P. Chapman, C. M. Widdifield, and D. L. Bryce.
Solid-State NMR of Quadrupolar Halogen Nuclei.
Prog. Nucl. Magn. Reson. Spectrosc., 2009, 55, 215 - 237. Invited Contribution. (Web Link) (.pdf File)
7. C. M. Widdifield and D. L. Bryce.
Crystallographic Structure Refinement with Quadrupolar Nuclei: A Combined Solid-State NMR and GIPAW DFT Example using MgBr2.
Phys. Chem. Chem. Phys., 2009, 11, 7120 - 7122. (Web Link) (.pdf File)
6. C. M. Widdifield, and R. W. Schurko.
Understanding Chemical Shielding Tensors Using Group Theory, MO Analysis, and Modern Density-Functional Theory.
Concepts Magn. Reson. A, 2009, 34, 91 - 123. Invited Contribution. (Web Link) (.pdf File)
5. C. M. Widdifield, R. P. Chapman, and D. L. Bryce.
Chlorine, Bromine, and Iodine Solid-State NMR Spectroscopy.
in Annual Reports on NMR Spectroscopy, G. A. Webb, Ed., Chapter 5, 2009, 66, 195 - 326. Invited Contribution. (Web Link) (.pdf File)
4. C. M. Widdifield, J. A. Tang, C. L. B. Macdonald, and R. W. Schurko.
Investigation of Structure and Dynamics in the Sodium Metallocenes CpNa and CpNa·THF via Solid-State NMR, X-ray Diffraction and Computational Modelling.
Magn. Reson. Chem., 2007, 45, S116 - S128. Invited Contribution. (Web Link) (.pdf File)
3. E. Kogut, J. A. Tang, A. J. Lough, C. M. Widdifield, R. W. Schurko, and U. Fekl.
Neutral High-Potential Nickel Triad Bisdithiolenes: Structure and Solid-State NMR Properties of Pt[S2C2(CF3)2]2.
Inorg. Chem., 2006, 45, 8850 - 8852. (Web Link) (.pdf File)
2. C. M. Widdifield, and R. W. Schurko.
A Solid-State 39K and 13C NMR Study of Polymeric Potassium Metallocenes.
J. Phys. Chem. A, 2005, 109, 6865 - 6876. (Web Link) (.pdf File)
1. R. W. Schurko, I. Hung, and C. M. Widdifield.
Signal Enhancement in NMR Spectra of Half-Integer Quadrupolar Nuclei Via DFS-QCPMG and RAPT-QCPMG Pulse Sequences.
Chem. Phys. Lett., 2003, 379, 1 - 10. (Web Link) (.pdf File)
Publications (popular magazines)
P. Hodgkinson, and C.M. Widdifield. In crystallography we trust. Chem. Eng. News, 2016, 94(44), 30-31.