Jonathan Yates

Selected Publications

  • Ultrasoft pseudopotentials with kinetic energy density support: Implementing the Tran-Blaha potential

  • An NMR crystallography investigation of furosemide.

  • Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13 C-13 C dipolar couplings.

  • Regularized SCAN functional.

  • Theory of momentum-resolved phonon spectroscopy in the electron microscope

  • The Lorentz sphere visualised.

  • Imaging the local electronic and magnetic properties of intrinsically phase separated Rb x Fe 2-y Se 2 superconductor using scanning microscopy techniques

  • Improving Confidence in Crystal Structure Solutions Using NMR Crystallography: The Case of β-Piroxicam

  • Nanoscale momentum-resolved vibrational spectroscopy.

  • Tin chemical shift anisotropy in tin dioxide: On ambiguity of CSA asymmetry derived from MAS spectra.

  • More
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