Publications by authors named "Jonathan Yates"

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Graph-neural-network predictions of solid-state NMR parameters in silica from spherical tensor decomposition.
Chiheb Ben Mahmoud, Louise A M Rosset, Jonathan R Yates, Volker L Deringer

J Chem Phys· July 2025

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Accurate predictions of chemical shifts with the rSCAN and rSCAN mGGA exchange-correlation functionals.
Jonathan R Yates, Albert P Bartók

Faraday Discuss· January 2025

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Challenges and opportunities for NMR calculations: general discussion.
Sharon E Ashbrook, Gregory J O Beran, Jan Blahut, Frédéric Blanc, Lee Brammer, Jonathan R Yates

Faraday Discuss· January 2025

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First-Principles Band Alignments at the Si:Anatase TiO Interface.
Yide Chang, Jonathan R Yates, Christopher E Patrick

ACS Omega· June 2023

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Mapping of N-C Bond Formation from a Series of Crystalline Peri-Substituted Naphthalenes by Charge Density and Solid-State NMR Methodologies.
Gregory J Rees, Mateusz B Pitak, Alberth Lari, Stephen P Day, Jonathan R Yates

Angew Chem Int Ed Engl· October 2021

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Wannier90 as a community code: new features and applications.
Giovanni Pizzi, Valerio Vitale, Ryotaro Arita, Stefan Blügel, Frank Freimuth, Jonathan R Yates

J Phys Condens Matter· April 2020

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Measuring multiple O-C J-couplings in naphthalaldehydic acid: a combined solid state NMR and density functional theory approach.
Gregory J Rees, Stephen P Day, Kristian E Barnsley, Dinu Iuga, Jonathan R Yates

Phys Chem Chem Phys· February 2020

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Weak Intermolecular CH···N Hydrogen Bonding: Determination of CH-N Hydrogen-Bond Mediated Couplings by Solid-State NMR Spectroscopy and First-Principles Calculations.
Amy L Webber, Jonathan R Yates, Miri Zilka, Simone Sturniolo, Anne-Christine Uldry

J Phys Chem A· January 2020

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Response to "Comment on 'Regularized SCAN functional'" [J. Chem. Phys. 151, 207101 (2019)].
Albert P Bartók, Jonathan R Yates

J Chem Phys· November 2019

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An NMR crystallography investigation of furosemide.
Miri Zilka, Jonathan R Yates, Steven P Brown

Magn Reson Chem· May 2019

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Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of C- C dipolar couplings.
Pierre Thureau, Simone Sturniolo, Miri Zilka, Fabio Ziarelli, Stéphane Viel, Jonathan R Yates

Magn Reson Chem· May 2019

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Regularized SCAN functional.
Albert P Bartók, Jonathan R Yates

J Chem Phys· April 2019

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Correlation between the length from the elbow to the distal interphalangeal joint of the little finger and the length of the intramedullary nail selected for femoral fracture fixation.
Uthman Alao, Ignatius Liew, Jonathan Yates, Cronan Kerin

Injury· November 2018

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Nanoscale momentum-resolved vibrational spectroscopy.
Fredrik S Hage, Rebecca J Nicholls, Jonathan R Yates, Dougal G McCulloch, Tracy C Lovejoy

Sci Adv· June 2018

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Tin chemical shift anisotropy in tin dioxide: On ambiguity of CSA asymmetry derived from MAS spectra.
Abil E Aliev, Albert P Bartók, Jonathan R Yates

Solid State Nucl Magn Reson· February 2018

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Managing Bony Defects of the Shoulder Joint that Occur in Association with Dislocation.
Jonathan Brian Yates, Muhammad Naghman Choudhry, Mohammad Waseem

Open Orthop J· November 2017

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Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data.
Miri Zilka, Dmytro V Dudenko, Colan E Hughes, P Andrew Williams, Simone Sturniolo, Jonathan R Yates

Phys Chem Chem Phys· October 2017

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Visualising crystal packing interactions in solid-state NMR: Concepts and applications.
Miri Zilka, Simone Sturniolo, Steven P Brown, Jonathan R Yates

J Chem Phys· October 2017

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Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings.
Ondřej Socha, Paul Hodgkinson, Cory M Widdifield, Jonathan R Yates, Martin Dračínský

J Phys Chem A· June 2017

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Investigating Unusual Homonuclear Intermolecular "Through-Space" J Couplings in Organochalcogen Systems.
Paula Sanz Camacho, David McKay, Daniel M Dawson, Christin Kirst, Jonathan R Yates

Inorg Chem· November 2016

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Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython.
Simone Sturniolo, Timothy F G Green, Robert M Hanson, Miri Zilka, Keith Refson, Jonathan R Yates

Solid State Nucl Magn Reson· September 2016

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Reproducibility in density functional theory calculations of solids.
Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Jonathan R Yates

Science· March 2016

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Unusual intermolecular "through-space" j couplings in p-se heterocycles.
Paula Sanz Camacho, Kasun S Athukorala Arachchige, Alexandra M Z Slawin, Timothy F G Green, Jonathan R Yates

J Am Chem Soc· May 2015

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Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces.
Rebecca J Nicholls, Na Ni, Sergio Lozano-Perez, Andrew London, David W McComb, Jonathan R Yates

Adv Eng Mater· February 2015

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Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation.
Timothy F G Green, Jonathan R Yates

J Chem Phys· June 2014

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