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Journal of the American Chemical Society|August 30, 2008
Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid stateSiân A Joyce, Jonathan R Yates, Chris J Pickard, et al.The Journal of Physical Chemistry Letters|March 3, 2026
Auger Decay Facilitated Vacancy Formation in PtSe2 Monolayer under Electron BeamYide Chang, Rui Wang, Zeyu Zhang, et al.Physical Review Letters|November 10, 2015
Stochastic Approach to Phonon-Assisted Optical AbsorptionMarios Zacharias, Christopher E Patrick, Feliciano GiustinoPhysical Review Letters|March 16, 2007
Electron-phonon interaction via electronic and lattice Wannier functions: superconductivity in boron-doped diamond reexaminedFeliciano Giustino, Jonathan R Yates, Ivo Souza, et al.Magnetic Resonance in Chemistry : MRC|December 25, 2007
Chemical shift computations on a crystallographic basis: some reflections and commentsRobin K Harris, Paul Hodgkinson, Chris J Pickard, et al.The Journal of Chemical Physics|July 9, 2025
Graph-neural-network predictions of solid-state NMR parameters in silica from spherical tensor decompositionChiheb Ben Mahmoud, Louise A M Rosset, Jonathan R Yates, et al.Journal of the American Chemical Society|October 21, 2010
High-resolution (19)F MAS NMR spectroscopy: structural disorder and unusual J couplings in a fluorinated hydroxy-silicateJohn M Griffin, Jonathan R Yates, Andrew J Berry, et al.Magnetic Resonance in Chemistry : MRC|February 9, 2019
Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13 C-13 C dipolar couplingsPierre Thureau, Simone Sturniolo, Miri Zilka, et al.Physical Chemistry Chemical Physics : PCCP|October 1, 2009
A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofenJonathan R Yates, Sara E Dobbins, Chris J Pickard, et al.Journal of Chemical Theory and Computation|March 16, 2026
Uncertainty-Driven Deep-Ensemble Temporal Convolutional Networks for Predicting Chemical Reaction DynamicsZhengzheng Dang, Lei Cheng, Zhichen Tang, et al.Pageof 8