All Outputs (3)

Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings (2017)
Journal Article
Socha, O., Hodgkinson, P., Widdifield, C. M., Yates, J. R., & Dračínský, M. (2017). Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings. The Journal of Physical Chemistry A, 121(21), 4103-4113. https://doi.org/10.1021/acs.jpca.7b02810

Previous studies have revealed significant discrepancies between density functional theory (DFT)-calculated and experimental nuclear quadrupolar coupling constants (CQ) for chlorine atoms, particularly in ionic solids. Various aspects of the computat... Read More about Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings.

Structure and Physicochemical Characterization of a Naproxen-Picolinamide Cocrystal (2017)
Journal Article
Kerr, H., Softley, L., Suresh, K., Hodgkinson, P., & Evans, I. (2017). Structure and Physicochemical Characterization of a Naproxen-Picolinamide Cocrystal. Acta Crystallographica Section C: Structural Chemistry, C73(3), https://doi.org/10.1107/s2053229616011980

Naproxen (NPX) is a nonsteroidal anti-inflammatory drug with pain- and fever-relieving properties, currently marketed in the sodium salt form to overcome solubility problems; however, alternative solutions for improving its solubility across all pH v... Read More about Structure and Physicochemical Characterization of a Naproxen-Picolinamide Cocrystal.

Rationalising heteronuclear decoupling in refocussing applications of solid-state NMR (2017)
Journal Article
Frantsuzov, I., Vasa, S. K., Ernst, M. E., Brown, S. P., Zorin, V., Kentgens, A. P., & Hodgkinson, P. (2017). Rationalising heteronuclear decoupling in refocussing applications of solid-state NMR. ChemPhysChem, 18(4), 394-405. https://doi.org/10.1002/cphc.201601003

Factors affecting the performance of 1H heteronuclear decoupling sequences for magic-angle spinning (MAS) NMR spectroscopy of organic solids are explored, as observed by time constants for the decay of nuclear magnetisation under a spin-echo (math fo... Read More about Rationalising heteronuclear decoupling in refocussing applications of solid-state NMR.