Pharmacological Treatments for Methamphetamine Use Disorder: Current Status and Future Targets by Yates JR

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Prediction of NMR J-coupling in solids with the planewave pseudopotential approach. by Yates, JR

Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation. by Green, T, Yates, JR

Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange–correlation functionals by Yates, JR, Bartók, A

Response to “Comment on ‘Regularized SCAN functional’” [J. Chem. Phys. 151, 207101 (2019)] by Bartók, AP, Yates, JR

Phosphoproteomics. by Yates, JR, Mohammed, S, Heck, A

Carbon-13 chemical shift tensors of disaccharides: measurement, computation and assignment. by Shao, L, Yates, JR, Titman, J

Density-functional investigation of the rhombohedral to simple-cubic phase transition of arsenic by Silas, P, Yates, JR, Haynes, P

Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials by Yates, JR, Pickard, C, Mauri, F

Magnetic response of single-walled carbon nanotubes induced by an external magnetic field. by Kibalchenko, M, Payne, M, Yates, JR

Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT by Shi, BX, Nicholls, RJ, Yates, JR

Evolution of the Fermi surface of arsenic through the rhombohedral to simple-cubic phase transition: A Wannier interpolation study by Silas, P, Haynes, P, Yates, JR

First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2. by Kibalchenko, M, Yates, JR, Pasquarello, A

An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and pi-pi interactions in driving cocrystallisation of indomethacin and nicotinamide by Dudenko, D, Yates, JR, Harris, K, Brown, S

Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid state. by Joyce, SA, Yates, JR, Pickard, C, Brown, S

Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation by Yates, JR, Pickard, C, Payne, M, Mauri, F

Fermi-surface calculation of the anomalous Hall conductivity by Wang, X, Vanderbilt, D, Yates, JR, Souza, I

Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts by Kibalchenko, M, Yates, JR, Massobrio, C, Pasquarello, A

OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes by Morris, A, Nicholls, R, Pickard, C, Yates, JR

OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes by Morris, A, Nicholls, R, Pickard, C, Yates, JR