All Outputs (7)

Testing the limits of NMR crystallography: the case of caffeine-citric acid hydrate (2016)
Journal Article
Kerr, H. E., Mason, H. E., Sparkes, H. A., & Hodgkinson, P. (2016). Testing the limits of NMR crystallography: the case of caffeine-citric acid hydrate. CrystEngComm, 18(35), 6700-6707. https://doi.org/10.1039/c6ce01453d

The crystal structure of a new 1 : 2 caffeine–citric acid hydrate cocrystal is presented. The caffeine molecules are disordered over two positions, with the nature of the disorder confirmed to be static by 13C solid-state NMR. NMR linewidths in stati... Read More about Testing the limits of NMR crystallography: the case of caffeine-citric acid hydrate.

Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython (2016)
Journal Article
Sturniolo, S., Green, T., Hanson, R., Zilka, M., Refson, K., Hodgkinson, P., …Yates, J. (2016). Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython. Solid State Nuclear Magnetic Resonance, 78, 64-70. https://doi.org/10.1016/j.ssnmr.2016.05.004

We introduce two open source tools to aid the processing and visualisation of ab-initio computed solid-state NMR parameters. The Magres file format for computed NMR parameters (as implemented in CASTEP v8.0 and QuantumEspresso v5.0.0) is implemented.... Read More about Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython.

Stray-field NMR diffusion q-space diffraction imaging of monodisperse coarsening foams (2016)
Journal Article
Smith, K., Burbidge, A., Apperley, D. C., Hodgkinson, P., Markwell, F. A., Topgaard, D., & Hughes, E. (2016). Stray-field NMR diffusion q-space diffraction imaging of monodisperse coarsening foams. Journal of Colloid and Interface Science, 476, 20-28. https://doi.org/10.1016/j.jcis.2016.04.053

The technique of stray field diffusion NMR is adapted to study the diffusion properties of water in monodisperse wet foams. We show for the first time, that the technique is capable of observing q-space diffusion diffraction peaks in monodisperse aqu... Read More about Stray-field NMR diffusion q-space diffraction imaging of monodisperse coarsening foams.

Furosemide’s One Little Hydrogen Atom: NMR Crystallography Structure Verification of Powdered Molecular Organics (2016)
Journal Article
Widdifield, C. M., Robson, H., & Hodgkinson, P. (2016). Furosemide’s One Little Hydrogen Atom: NMR Crystallography Structure Verification of Powdered Molecular Organics. Chemical Communications, 52(40), 6685-6688. https://doi.org/10.1039/c6cc02171a

The potential of NMR crystallography to verify molecular crystal structures deposited in structural databases is evaluated, with two structures of the pharmaceutical furosemide serving as examples. While the structures differ in the placement of one... Read More about Furosemide’s One Little Hydrogen Atom: NMR Crystallography Structure Verification of Powdered Molecular Organics.

Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations (2016)
Journal Article
Dračínský, M., Bour, P., & Hodgkinson, P. (2016). Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations. Journal of Chemical Theory and Computation, 12(3), 968-973. https://doi.org/10.1021/acs.jctc.5b01131

The influence of temperature on NMR chemical shifts and quadrupolar couplings in model molecular organic solids is explored using path integral molecular dynamics (PIMD) and density functional theory (DFT) calculations of shielding and electric field... Read More about Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations.

Characterising the role of water in sildenafil citrate by NMR crystallography (2016)
Journal Article
Abraham, A., Apperley, D., Byard, S., Ilott, A., Robbins, A., Zorin, V., …Hodgkinson, P. (2016). Characterising the role of water in sildenafil citrate by NMR crystallography. CrystEngComm, 18(6), 1054-1063. https://doi.org/10.1039/c5ce02234g

A combination of solid-state NMR techniques, including 13C/1H correlation, 2H magic-angle spinning NMR and first principles calculation are employed to characterise the role of water in different hydration states of sildenafil citrate. The 13C spectr... Read More about Characterising the role of water in sildenafil citrate by NMR crystallography.

Characterization of Two Distinct Amorphous Forms of Valsartan by Solid-State NMR (2016)
Journal Article
Skotnicki, M., Apperley, D., Aguilar, J., 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. https://doi.org/10.1021/acs.molpharmaceut.5b00646

Valsartan (VAL) is an antihypertensive drug marketed in an amorphous form. Amorphous materials can have different physicochemical properties depending on preparation method, thermal history, etc., but the nature of such materials is difficult to stud... Read More about Characterization of Two Distinct Amorphous Forms of Valsartan by Solid-State NMR.