Solid-state NMR (theory and applications) Dynamics in the Solid State NMR Crystallography

Abraham, A., Apperley, D. C., Byard, S. J., Ilott, A. J., Robbins, A. J., Zorin, V., Harris, R. K. & Hodgkinson, P. (2016). Characterising the role of water in sildenafil citrate by NMR crystallography. CrystEngComm 18(6): 1054-1063. Skotnicki, M., Apperley, D. C., Aguilar, J. A., Milanowski, B., Pyda, M. & Hodgkinson, P. (2016). Characterization of Two Distinct Amorphous Forms of Valsartan by Solid-State NMR. Molecular Pharmaceutics 13(1): 211-222. Dra?ínsky, Martin, Bour, Petr & Hodgkinson, Paul (2016). Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations. Journal of Chemical Theory and Computation 12(3): 968-973. Kerr, Hannah E., Softley, Lorna K., Kuthuru, Suresh, Nangia, Ashwini, Hodgkinson, Paul & Evans, Ivana Radosavljevic (2015). A furosemide – isonicotinamide cocrystal: An investigation of properties and extensive structural disorder. CrystEngComm 17(35): 6707-6715. Skotnicki, Marcin, Aguilar, Juan A., Pyda, Marek & Hodgkinson, Paul (2015). Bisoprolol and Bisoprolol-Valsartan Compatibility Studied by Differential Scanning Calorimetry, Nuclear Magnetic Resonance and X-Ray Powder Diffractometry. Pharmaceutical Research 32(2): 414-429. Dra?ínsky, M., ?echová, L., Hodgkinson, P., Procházková, E. & Janeba, Z. (2015). Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics. Chemical Communications 51(73): 13986-13989. Frantsuzov, Ilya, Ernst, Matthias, Brown, Steven P. & Hodgkinson, Paul (2015). Simulating spin dynamics in organic solids under heteronuclear decoupling. Solid State Nuclear Magnetic Resonance 70: 28-37. Bērzi??, A. & Hodgkinson, P. (2015). Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol. Solid State Nuclear Magnetic Resonance 65: 12-20. Dra?ínsky, Martin & Hodgkinson, Paul (2015). Solid-state NMR studies of nucleic acid components. RSC Advances 5(16): 12300-12310. Dra?ínsky, M, ?ála, M & Hodgkinson, P (2014). Dynamics of water molecules and sodium ions in solid hydrates of nucleotides. CrystEngComm 16(29): 6756-6764. Dra?ínsky, Martin & Hodgkinson, Paul (2014). Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics. Chemistry - A European Journal 20(8): 2201-2207. Dra?ínsky, Martin & Hodgkinson, Paul (2013). A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters. CrystEngComm 15(43): 8705-8712. Apperley, D.C., Markwell, A.F., Frantsuzov, I., Ilott, A.J., Harris, R.K. & Hodgkinson, P. (2013). NMR characterisation of dynamics in solvates and desolvates of formoterol fumarate. Physical Chemistry Chemical Physics 15(17): 6422-6430. Ilott, Andrew J., Palucha, Sebastian, Hodgkinson, Paul & Wilson, Mark R. (2013). Well-Tempered Metadynamics as a Tool for Characterizing Multi-Component, Crystalline Molecular Machines. Journal of Physical Chemistry B 117(40): 12286-12295. Byard, Stephen, Abraham, Anuji, Boulton, Paul J. T., Harris, Robin K. & Hodgkinson, Paul (2012). A multi-technique approach to the study of structural stability and desolvation of two unusual channel hydrate solvates of finasteride. Journal of Pharmaceutical Sciences 101(1): 176-186. Apperley, David C., Batsanov, Andrei S., Clark, Stewart J., Harris, Robin K., Hodgkinson, Paul & Jochym, Dominik B. (2012). Computation of magnetic shielding to simultaneously validate a crystal structure and assign a solid-state NMR spectrum. Journal of Molecular Structure 1015: 192-201. Kleeberg, Christian, Crawford, Andrew G., Batsanov, Andrei S., Hodgkinson, Paul, Apperley, David C., Cheung, Man Sing, Lin, Zhenyang & Marder, Todd B. (2012). Spectroscopic and Structural Characterization of the CyNHC Adduct of B(2)pin(2) in Solution and in the Solid State. JOURNAL OF ORGANIC CHEMISTRY 77(1): 785-789. Tatton, AS, Frantsuzov, I, Brown, SP & Hodgkinson, P (2012). Unexpected effects of third-order cross-terms in heteronuclear spin systems under simultaneous radio-frequency irradiation and magic-angle spinning NMR. The Journal of Chemical Physics 136(8): 084503. Ilott, AJ Palucha, S, Batsanov, AS , Harris, KDM Hodgkinson, P & Wilson, MR (2011). Structural Properties of Carboxylic Acid Dimers Confined within the Urea Tunnel Structure: An MD Simulation Study. The Journal of Physical Chemistry B 115(12): 2791–2800. Barrow, Nathan S., Yates, Jonathan R., Feller, Steven A., Holland, Diane, Ashbrook, Sharon E., Hodgkinson, Paul & Brown, Steven P. (2011). Towards homonuclear J solid-state NMR correlation experiments for half-integer quadrupolar nuclei: experimental and simulated B-11 MAS spin-echo dephasing and calculated (2)J(BB) coupling constants for lithium diborate. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13(13): 5778-5789.