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Citations24652148
h-index2626
i10-index4240
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Title / AuthorCited by Year
wannier90: A tool for obtaining maximally-localised Wannier functions
AA Mostofi, JR Yates, YS Lee, I Souza, D Vanderbilt, N Marzari
Computer physics communications 178 (9), 685-699
3952008
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
JR Yates, CJ Pickard, F Mauri
Physical Review B 76 (2), 024401
2492007
An Investigation of Weak CH⊙⊙⊙ O Hydrogen Bonds in Maltose Anomers by a Combination of Calculation and Experimental Solid-State NMR Spectroscopy
JR Yates, TN Pham, CJ Pickard, F Mauri, AM Amado, AM Gil, SP Brown
Journal of the American Chemical Society 127 (29), 10216-10220
1212005
Maximally localized Wannier functions: Theory and applications
N Marzari, AA Mostofi, JR Yates, I Souza, D Vanderbilt
Reviews of Modern Physics 84 (4), 1419
1182012
A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen
JR Yates, SE Dobbins, CJ Pickard, F Mauri, PY Ghi, RK Harris
Physical Chemistry Chemical Physics 7 (7), 1402-1407
1042005
Chemical shift computations on a crystallographic basis: some reflections and comments
RK Harris, P Hodgkinson, CJ Pickard, JR Yates, V Zorin
Magnetic Resonance in Chemistry 45 (S1), S174-S186
972007
Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
X Wang, JR Yates, I Souza, D Vanderbilt
Physical Review B 74 (19), 195118
892006
Electron-phonon interaction via electronic and lattice Wannier functions: superconductivity in boron-doped diamond reexamined
F Giustino, JR Yates, I Souza, ML Cohen, SG Louie
Physical review letters 98 (4), 47005
792007
NMR crystallography of oxybuprocaine hydrochloride, Modification II
RK Harris, S Cadars, L Emsley, JR Yates, CJ Pickard, RKR Jetti, ...
Physical Chemistry Chemical Physics 9 (3), 360-368
782007
Theoretical investigation of oxygen-17 NMR shielding and electric field gradients in glutamic acid polymorphs
JR Yates, CJ Pickard, MC Payne, R Dupree, M Profeta, F Mauri
The Journal of Physical Chemistry A 108 (28), 6032-6037
762004
Quantifying weak hydrogen bonding in uracil and 4-cyano-4'-ethynylbiphenyl: A combined computational and experimental investigation of NMR chemical shifts in the solid state
AC Uldry, JM Griffin, JR Yates, M Pérez-Torralba, MD Santa María, ...
Journal of the American Chemical Society 130 (3), 945-954
732008
Structural studies of the polymorphs of carbamazepine, its dihydrate, and two solvates
RK Harris, PY Ghi, H Puschmann, DC Apperley, UJ Griesser, ...
Organic process research & development 9 (6), 902-910
722005
Spectral and Fermi surface properties from Wannier interpolation
JR Yates, X Wang, D Vanderbilt, I Souza
Physical Review B 75 (19), 195121
642007
Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation
JR Yates, CJ Pickard, MC Payne, F Mauri
The Journal of chemical physics 118 (13), 5746-5753
632003
First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View
C Bonhomme, C Gervais, F Babonneau, C Coelho, F Pourpoint, T Azaïs, ...
Chemical Reviews 112 (11), 5733-5779
552012
Probing Heteronuclear 15N− 17O and 13C− 17O Connectivities and Proximities by Solid-State NMR Spectroscopy
I Hung, AC Uldry, J Becker-Baldus, AL Webber, A Wong, ME Smith, ...
Journal of the American Chemical Society 131 (5), 1820-1834
542009
Fermi-surface calculation of the anomalous Hall conductivity
X Wang, D Vanderbilt, JR Yates, I Souza
Physical Review B 76 (19), 195109
532007
Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid state
SA Joyce, JR Yates, CJ Pickard, SP Brown
Journal of the American Chemical Society 130 (38), 12663-12670
482008
A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems
SA Joyce, JR Yates, CJ Pickard, F Mauri
The Journal of chemical physics 127 (20), 204107
462007
Solid‐state NMR and computational studies of 4‐methyl‐2‐nitroacetanilide
RK Harris, PY Ghi, RB Hammond, CY Ma, KJ Roberts, JR Yates, ...
Magnetic Resonance in Chemistry 44 (3), 325-333
422006
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