Jonathan Yates - Publications

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2013

• An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and Ï€-Ï€ interactions in driving co-crystallisation of indomethacin and nicotinamide
  Dmytro V. Dudenko, Jonathan R. Yates, Kenneth D. M. Harris, Steven P. Brown
  CrystEngComm (accepted 2013)
  
  
• Probing the Bonding in Nitrogen-Doped Graphene using Electron Energy Loss Spectroscopy
  Rebecca Nicholls, Adrian Murdock; Joshua Tsang; Jude Britton; Timothy Pennycook; Antal Koos; Peter Nellist; Nicole Grobert; Jonathan Yates
  ACS Nano (2013) doi:10.1021/nn402489v

2012

• Elucidation of the Al/Si ordering in Gehlenite Ca2Al2SiO7 by combined 29Si and 27Al NMR spectroscopy / quantum chemical calculations
  Pierre Florian, Emmanuel Veron, Timothy F. G. Green, Jonathan R. Yates and Dominique Massiot
  Chemistry of Materials 24 (21), 4068-4079 (2012) doi:10.1021/cm3016935
  
  
• Maximally localized Wannier functions: Theory and applications
  Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates, Ivo Souza, David Vanderbilt
  Rev. Mod. Phys. 84, 1419-1475 (2012) doi:10.1103/RevModPhys.84.1419 pre-print
  
  
• First-Principle Calculation of NMR Parameters Using the GIPAW (Gauge Including Projector Augmented Wave) Method: a Chemist's Point of View.
  Christian Bonhomme, Christel Gervais, Florence Babonneau, Cristina Coelho, Frederique Pourpoint, Thierry Azais, Sharon E. Ashbrook, John M. Griffin, Jonathan R. Yates, Francesco Mauri, Chris J. Pickard
  Chem. Rev. 112 (11), 5733-5779 (2012) doi:10.1021/cr300108a
  
  
• Boron Mediated Nanotube Morphologies
  Rebecca J. Nicholls, Zabeada Aslam, Michael C. Sarahan, Antal Koos, Jonathan R. Yates, Peter D. Nellist, Nicole Grobert
  ACS Nano 6 (9), 7800-7805 doi:10.1021/nn301770b
  
  

2011

• Identification and Quantification of Defects in the Cation Ordering in Mg/Al Layered Double Hydroxides
  Sylvian Cadars, Geraldine Layrac, Corine Gerardin, Michael Deschamps, Jonathan R. Yates, Didier Tichit, and Dominique Massiot
  Chemistry of Materials 23 2821 (2011) doi:10.1021/cm200029q
  
  
• Ultra-High Resolution 17O Solid-State NMR Spectroscopy of Biomolecules: A Comprehensive Spectral Analysis of Monosodium L-Glutamate.Monohydrate
  Alan Wong, Andy P. Howes, Jonathan R. Yates, Anthony Watts, Tiit Anupold, Jaan Past, Ago Samoson, Ray Dupree Mark E. Smith
  Phys. Chem. Chem. Phys. 13 12213 (2011) doi:10.1039/C1CP20629J
  
  
• Structural Composition of First-Neighbor Shells in GeSe₂ and GeSe₄ Glasses from a First-Principles Analysis of NMR Chemical Shifts
  Mikhail Kibalchenko, Jonathan R. Yates, Carlo Massobrio, and Alfredo Pasquarello
  J. Phys. Chem. C, 115 7755 (2011) doi:10.1021/jp201345e
  
  
• Towards homonuclear J solid-state NMR correlation experiments for half-integer quadrupolar nuclei: experimental and simulated 11B MAS spin-echo dephasing and calculated 2JBB coupling constants for lithium diborate
  Nathan S. Barrow, Jonathan R. Yates, Steven A. Feller, Diane Holland, Sharon E. Ashbrook, Paul Hodgkinson and Steven P. Brown
  Phys. Chem. Chem. Phys., 13, 5778 (2011) doi:10.1039/C0CP02343D
  
  
• Magnetic response of single-walled carbon nanotubes induced by an external magnetic field
  Mikhail Kibalchenko, Mike C. Payne, Jonathan R. Yates
  ACS Nano 5 537 (2011) doi:10.1021/nn102590b
  
  

2010

• High-Resolution 19F MAS NMR Spectroscopy: Structural Disorder and Unusual J Couplings in a Fluorinated Hydroxy-Silicate
  John M. Griffin, Jonathan R. Yates, Andrew J. Berry, Stephen Wimperis, and Sharon E. Ashbrook
  J. Am. Chem. Soc. 132 15651 (2010) doi:10.1021/ja105347q
  
  
• Distinguishing hydrogen bonding networks in alpha-D-galactose using NMR experiments and first principles calculation
  Mikhail Kibalchenko, Daniel Lee, Limin Shao, Mike C. Payne, Jeremy J. Titman, Jonathan R. Yates
  Chem. Phys. Lett. 498, 270 (2010) doi:10.1016/j.cplett.2010.08.077
  
  
• Structural assignments of NMR chemical shifts in Ge_xSe_1-x glasses via first-principles calculations for GeSe₂, Ge₄Se₉, and GeSe crystals
  Mikhail Kibalchenko, Jonathan R. Yates, Carlo Massobrio, and Alfredo Pasquarello
  Phys. Rev. B 82, 020202 (Rapid Comm.) (2010) doi:10.1103/PhysRevB.82.020202
  
  
• Electric field gradient calculations in paramagnetic compounds using the PAW approach. Application to 23Na NMR in layered vanadium phosphates
  J. Cuny, J.R. Yates, R. Gautier, E. Furet, E. Le Fur and L. Le Polles
  Magn. Reson. Chem (2010), doi:10.1002/mrc.2674
  
  
• Prediction of NMR J-coupling in solids with the planewave pseudopotential approach
  Jonathan R. Yates
  Magn. Reson. Chem (2010), doi:10.1002/mrc.2646
  
  
• New perspectives in the PAW/GIPAW approach: JP-O-Si coupling constants, antisymmetric parts of shift tensors and NQR predictions
  Christian Bonhomme, Christel Gervais, Cristina Coelho, Frederique Pourpoint, Thierry Azais, Laure Bonhomme-Coury, Florence Babonneau, Guy Jacob, Maude Ferrari, Daniel Canet, Jonathan R. Yates, Chris J. Pickard, Sian A. Joyce, Francesco Mauri, Dominique Massiot
  Magn. Reson. Chem (2010), doi:10.1002/mrc.2635
  
  
• Complete 1H resonance assignment of -maltose from 1H-1H DQ-SQ CRAMPS and 1H (DQ-DUMBO)-13C SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations
  Amy L. Webber, Benedicte Elena, John M. Griffin, Jonathan R. Yates, Tran N. Pham, Francesco Mauri, Chris J. Pickard, Ana M. Gil, Robin Stein, Anne Lesage, Lyndon Emsley and Steven P. Brown
  Phys. Chem. Chem. Phys., 12, 6970 (2010), doi:10.1039/C001290D
  
  
• Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State
  Itzam De Gortari, Guillem Portella, Xavier Salvatella, Vikram S. Bajaj, Patrick C. A. van der Wel, Jonathan R. Yates, Matthew D. Segall, Chris J. Pickard, Mike C. Payne and Michele Vendruscolo
  J. Am. Chem. Soc. 132, 5993 (2010) doi:10.1021/ja9062629
  
  
• Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
  V. Milman, K. Refson, S.J. Clark, C.J. Pickard, J.R. Yates, S.-P. Gao, P.J. Hasnip, M.I.J. Probert, A. Perlov, M.D. Segall
  Journal of Molecular Structure: THEOCHEM 954, 22 (2010) doi:10.1016/j.theochem.2009.12.040
  
  
• First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2
  M. Kibalchenko, J. R. Yates, A. Pasquarello
  J. Phys. Cond. Matt. 22 145501 (2010) doi:10.1088/0953-8984/22/14/145501
  
  

2009

• Natural Abundance 25Mg Solid-State NMR of Mg Oxyanion Systems: A Combined Experimental and Computational Study
  Lindsay S. Cahill, John V. Hanna, Alan Wong, Jair C. C. Freitas, Jonathan R. Yates, Robin K. Harris, Mark E. Smith
  Chem. Eur. J. 15, 9785 (2009) doi:10.1002/chem.200900346
  
  
• Probing Heteronuclear 15N-17O and 13C-17O Connectivities and Proximities by Solid-State NMR Spectroscopy
  Ivan Hung, Anne-Christine Uldry, Johanna Becker-Baldus, Amy Webber, Alan Wong, Mark Smith, Sian Joyce, Jonathan Yates, Chris Pickard, Ray Dupree, Steven Brown
  J. Am. Chem. Soc., 131, 1820 (2009) doi:10.1021/ja805898d
  
  
• Computations of Magnetic Resonance Parameters for Crystalline Systems: Principles
  Jonathan R. Yates, Chris J. Pickard
  Encyclopedia of Magnetic Resonance (2009) doi:10.1002/9780470034590.emrstm1009
  Reprinted in 'NMR Crystallography' Wiley (2009) Eds. R. K. Harris, R.E. Wsylishen and M. J. Duer
  
  


• Chemical Shift Computations for Crystalline Molecular Systems: Practice
  Robin K. Harris, Paul Hodgkinson, Chris J. Pickard, Jonathan R. Yates, Vadim Zorin
  Encyclopedia of Magnetic Resonance (2009) doi:10.1002/9780470034590.emrstm1008
  Reprinted in 'NMR Crystallography' Wiley (2009) Eds. R.K. Harris, R.E.Wsylishen and M. J. Duer
  
  

2008

• Density-Functional theory calculations of hydrogen bond mediated NMR J-coupling in the solid-state
  Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, Steven P. Brown
  J. Am. Chem. Soc., 130, 12663 (2008) doi:10.1021/ja800419m
  
  
• Quantifying Weak Hydrogen Bonding in Uracil and 4-cyano-4'-ethynyl-bi-phenyl: A Combined Computational and Experimental Investigation of NMR Chemical Shifts in the Solid State
  Anne-Christine Uldry, John M. Griffin, Jonathan R. Yates, Marta Perez-Torralba, M. Dolores Santa Maria, Amy L. Webber, Max Beaumont, Ago Samoson, Rosa Maria Claramunt, Chris J. Pickard and Steven P. Brown
  J. Am. Chem. Soc., 130, 945, (2008) doi:10.1021/ja075892i
  
  
• Density-functional investigation of the rhombohedral to simple-cubic phase transition of arsenic
  Patricia Silas, Jonathan R. Yates and Peter D. Haynes
  Physical Review B 78, 174101 (2008) doi:10.1103/PhysRevB.78.174101
  
  
• Fermi-surface calculation of the anomalous Hall conductivity
  Xinjie Wang, David Vanderbilt, Jonathan R. Yates, and Ivo Souza
  Physical Review B 76, 195109 (2007) http://link.aps.org/abstract/PRB/v76/e195109 (preprint:arXiv:0708.0858v1)
  
  
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
  Arash A. Mostofi, Jonathan R. Yates, Young-Su Lee, Ivo Souza, David Vanderbilt and Nicola Marzari
  Computer Physics Communications 178, 685 (2008) doi:10.1016/j.cpc.2007.11.016   arXiv:0708.0650v1
  
  

2007

• A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems
  Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, Francesco Mauri
  J. Chem. Phys. 127, 204107 (2007) doi:10.1063/1.2801984  preprint: arXiv:0708.3589
  
  
• Carbon-13 Chemical shift tensors of disaccharides: measurement, computation and assignment
  Limin Shao, Jonathan R. Yates and Jeremy Titman
  J. Phys. Chem. A 111 13126 (2007) http://dx.doi.org/10.1021/jp075921b
  
  
• Chemical shift Computations on a Crystallographic Basis: Some Reflections and Comments
  Robin K. Harris, Paul Hodgkinson, Chris J. Pickard, Vadim Zorin, and Jonathan R. Yates
  Magn. Reson. Chem. 45 S174 (2007) doi:10.1002/mrc.2132
  
  
• Calculation of NMR Chemical Shifts for extended systems using Ultrasoft Pseudopotentials
  Jonathan R. Yates, Chris J. Pickard, and Francesco Mauri.
  Physical Review B 76, 024401 (2007) http://link.aps.org/abstract/PRB/v76/e024401
  
  
• NMR crystallography of oxybuprocaine hydrochloride, Modification II.
  Robin K. Harris, Sylvian Cadars, Lyndon Emsley, Jonathan R. Yates, Chris J. Pickard, Ram K.R. Jetti, Ulrich J. Griesser
  Phys. Chem. Chem. Phys. 9, 360 (2007) DOI: 10.1039/b614318k      Hot Article Report
  
  
• Fermi-surface calculation of the anomalous Hall conductivity
  Xinjie Wang, David Vanderbilt, Jonathan R. Yates, and Ivo Souza
  Physical Review B 76, 195109 (2007) http://link.aps.org/abstract/PRB/v76/e195109 (preprint:arXiv:0708 .0858v1)
  
  
• Initial/final state selection of the spin polarization in electron tunnelling across an epitaxial Fe/GaAs (001) interface
  H. Kurebayashi, S. J. Steinmuller, J. B. Laloë , T. Trypiniotis, S. Easton, A. Ionescu, J. R. Yates and J. A. C. Bland
  Applied Physics Letters 91, 102114 (2007) http://dx.doi.org/10.1063/1.2783187
  
  
• Spectral and Fermi surface properties from Wannier interpolation.
  Jonathan R. Yates, Xinjie Wang, David Vanderbilt, and Ivo Souza
  Physical Review B 75, 195121 (2007) http://link.aps.org/abstract/PRB/v75/e195121 (pre-print)
  
  
• Electron-Phonon Interaction via Electronic and Lattice Wannier functions: Superconductivity in Boron-Doped Diamond Reexamined.
  Feliciano Giustino, Jonathan R. Yates, Ivo Souza, Marvin L. Cohen, and Steven G. Louie
  Physical Review Letters. 98, 047005 (2007) http://link.aps.org/abstract/PRL/v98/e047005
  
  

2006

• Nonlinear optics of III-V semiconductors in the terahertz regime: an ab-initio study.
  Eric Roman, Jonathan R. Yates, Marek Veithen, David Vanderbilt, and Ivo Souza
  Physical Review B. 74, 245204 (2006) http://dx.doi.org/10.1103/PhysRevB.74.245204   (preprint)
  
  
• Ab-initio calculation of the anomalous Hall conductivity by Wannier interpolation.
  Xinjie Wang, Jonathan R. Yates, Ivo Souza, and David Vanderbilt
  Physical Review B. 74 195118 (2006) http://dx.doi.org/10.1103/PhysRevB.74.195118    (preprint)
  
  
• Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide
  Phuong Y. Ghi, Robin K. Harris, Robert B. Hammond, Caiyun Ma, Kevin J. Roberts, Jonathan R. Yates and Chris J. Pickard
  Magn. Reson. Chem. 44 325-333 (2006) http://dx.doi.org/10.1002/mrc.1779
  
  

2005

• Structural Studies of the Polymorphs of Carbamazepine, Its Dihydrate, and Two Solvates
  Robin K. Harris, Phuong Y. Ghi, Horst Puschmann, David C. Apperley, Ulrich J. Griesser, Robert B. Hammond, Caiyun Ma, Kevin J. Roberts, Greg J. Pearce, Jonathan R. Yates and Chris J. Pickard
  Org. Process Res. Dev. 9 902-910 (2005), http://dx.doi.org/10.1021/op0500990
  Org. Process Res. Dev. 10 165-165 (2006) http://dx.doi.org/10.1021/op068000s
  
  
• On the Spectral Similarity of Bridging and Nonbridging Oxygen in Tellurites
  Robert T. Hart, Josef W. Zwanziger, Ulrike Werner-Zwanziger and Jonathan R. Yates
  J. Phys. Chem. A 109, 7636-7641 (2005), http://dx.doi.org/10.1021/jp052405h
  
  
• An Investigation of Weak C–HO Hydrogen Bonds in Maltose Anomers by a Combination of Calculation and Experimental Solid-State NMR Spectroscopy
  Jonathan R. Yates, Tran N. Pham, Chris J. Pickard, Francesco Mauri, Ana M. Amado, Ana M. Gil, and Steven P. Brown
  J. Am. Chem. Soc. 127 10216-10220 (2005), http://dx.doi.org/10.1021/ja051019a
  
  
• A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen
  Jonathan R. Yates, Sara E. Dobbins, Chris J. Pickard, Francesco Mauri, Phuong Y. Ghi and Robin K. Harris
  Phys. Chem. Chem. Phys. 7, 1402-1407 (2005), http://dx.doi.org/10.1039/b500674k
  
  

2004

• Theoretical Investigation of Oxygen-17 NMR Shielding and Electric Field Gradients in Glutamic Acid Polymorphs
  Jonathan R. Yates, Chris J. Pickard, Mike C. Payne, Ray Dupree, Mickael Profeta and Francesco Mauri
  J. Phys. Chem. A, 108 6032-6037 (2004), http://dx.doi.org/10.1021/jp049362+
  
  

2003

• Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation
  Jonathan R. Yates, Chris J. Pickard, Mike C. Payne and Francesco Mauri
  J. Chem. Phys. 118, 5746-5743 (2003), http://dx.doi.org/10.1063/1.1541625
  
  

Non-journal publications

1. First principles calculation of Solid-State NMR parameters (Psik highlight 102)
   Jonathan R. Yates, Davide Ceresoli, Chris J. Pickard
   http://www.psi-k.org/newsletters/News_102/Highlight_102.pdf
   
   
2. Crystal Structure with Solid-State NMR and First-Principles Calculation
   Jonathan R. Yates, Chris J. Pickard
   Research Highlight - CDS Newsletter 27 - Winter 2008 http://cds.dl.ac.uk/cds/download/ftp/newsletter/newsletterwinter08.pdf
   
   
3. Thesis