Articoli con mandati relativi all'accesso pubblico - Jonathan YatesUlteriori informazioni
Non disponibili pubblicamente: 2
OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes
AJ Morris, RJ Nicholls, CJ Pickard, JR Yates
Computer Physics Communications 185 (5), 1477-1485, 2014
Mandati: UK Engineering and Physical Sciences Research Council, European Commission
An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π–π interactions in driving cocrystallisation of indomethacin and nicotinamide
DV Dudenko, JR Yates, KDM Harris, SP Brown
CrystEngComm 15 (43), 8797-8807, 2013
Mandati: UK Engineering and Physical Sciences Research Council
Disponibili pubblicamente: 35
Wannier90 as a community code: new features and applications
G Pizzi, V Vitale, R Arita, S Blügel, F Freimuth, G Géranton, M Gibertini, ...
Journal of Physics: Condensed Matter 32 (16), 165902, 2020
Mandati: Swiss National Science Foundation, European Commission
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
Mandati: US National Science Foundation, US Department of Energy, Swiss National …
Density functional theory in the solid state
PJ Hasnip, K Refson, MIJ Probert, JR Yates, SJ Clark, CJ Pickard
Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2014
Mandati: UK Engineering and Physical Sciences Research Council, UK Science and …
Regularized SCAN functional
AP Bartók, JR Yates
The Journal of chemical physics 150 (16), 2019
Mandati: UK Engineering and Physical Sciences Research Council, UK Science and …
Nanoscale momentum-resolved vibrational spectroscopy
FS Hage, RJ Nicholls, JR Yates, DG McCulloch, TC Lovejoy, N Dellby, ...
Science Advances 4 (6), eaar7495, 2018
Mandati: UK Engineering and Physical Sciences Research Council
Crystal structure of the ZrO phase at zirconium/zirconium oxide interfaces
RJ Nicholls, N Ni, S Lozano‐Perez, A London, DW McComb, PD Nellist, ...
Advanced engineering materials 17 (2), 211-215, 2015
Mandati: UK Engineering and Physical Sciences Research Council
Probing the bonding in nitrogen-doped graphene using electron energy loss spectroscopy
RJ Nicholls, AT Murdock, J Tsang, J Britton, TJ Pennycook, A Koós, ...
ACS nano 7 (8), 7145-7150, 2013
Mandati: UK Engineering and Physical Sciences Research Council
Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython
S Sturniolo, TFG Green, RM Hanson, M Zilka, K Refson, P Hodgkinson, ...
Solid State Nuclear Magnetic Resonance 78, 64-70, 2016
Mandati: UK Engineering and Physical Sciences Research Council
Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation
TFG Green, JR Yates
The Journal of chemical physics 140 (23), 234106, 2014
Mandati: UK Engineering and Physical Sciences Research Council
Automated high-throughput Wannierisation
V Vitale, G Pizzi, A Marrazzo, JR Yates, N Marzari, AA Mostofi
npj Computational Materials 6 (1), 1-18, 2020
Mandati: Swiss National Science Foundation, UK Engineering and Physical Sciences …
Theory of momentum-resolved phonon spectroscopy in the electron microscope
RJ Nicholls, FS Hage, DG McCulloch, QM Ramasse, K Refson, JR Yates
Physical Review B 99 (9), 094105, 2019
Mandati: UK Engineering and Physical Sciences Research Council
Improving confidence in crystal structure solutions using NMR crystallography: The case of β-piroxicam
AS Tatton, H Blade, SP Brown, P Hodgkinson, LP Hughes, SON Lill, ...
Crystal Growth & Design 18 (6), 3339-3351, 2018
Mandati: UK Engineering and Physical Sciences Research Council, European Commission
Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data
M Zilka, DV Dudenko, CE Hughes, PA Williams, S Sturniolo, WT Franks, ...
Physical Chemistry Chemical Physics 19 (38), 25949-25960, 2017
Mandati: UK Engineering and Physical Sciences Research Council
Insight into Hydrogen Bonding of Uranyl Hydroxide Layers and Capsules by Use of 1H Magic-Angle Spinning NMR Spectroscopy
TM Alam, Z Liao, M Nyman, J Yates
The Journal of Physical Chemistry C 120 (19), 10675-10685, 2016
Mandati: US Department of Energy
Unusual Intermolecular “Through-Space” J Couplings in P–Se Heterocycles
P Sanz Camacho, KS Athukorala Arachchige, AMZ Slawin, TFG Green, ...
Journal of the American Chemical Society 137 (19), 6172-6175, 2015
Mandati: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
Weak Intermolecular CH center dot center dot center dot N Hydrogen Bonding: Determination of (CH)-C-13-N-15 Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy …
AL Webber, JR Yates, M Zilka, S Sturniolo, AC Uldry, EK Corlett, ...
Journal of Physical Chemistry A 124 (3), 560-572, 2020
Mandati: UK Engineering and Physical Sciences Research Council, Government of Spain …
Visualising crystal packing interactions in solid-state NMR: Concepts and applications
M Zilka, S Sturniolo, SP Brown, JR Yates
The Journal of Chemical Physics 147 (14), 144203, 2017
Mandati: UK Engineering and Physical Sciences Research Council
Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings
O Socha, P Hodgkinson, CM Widdifield, JR Yates, M Dracinsky
Journal of physical chemistry A. 121 (21), 4103-4113, 2017
Mandati: UK Engineering and Physical Sciences Research Council
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