David McKay
机构: Applications Consultant in HPC and Data, University of Edinburgh
每年引用次数
引用次数
引用: 1,484
H-指数: 20
I10-指数 : 35
出版物: 47
Exploring cation disorder in mixed-metal pyrochlore ceramics using 17O NMR spectroscopy and first-principles calculations
Sharon E. Ashbrook , Karl R Whittle , Daniel McLean Dawson , David McKay
Magnetic Resonance in Chemistry
2021
Adducts of the supraicosahedral stannacarborane 1,6-Me2-4,1,6-closo-SnC2B10H10; synthetic, structural and computational studies
Peter D. Abram , David McKay , David Ellis , Stuart A. Macgregor
Dalton Transactions ( 13) 2345 -2351
11
2009
Phosphorus–Bismuth Peri-Substituted Acenaphthenes: A Synthetic, Structural, and Computational Study
Phillip S. Nejman , Thomasine E. Curzon , Michael Bühl , David McKay
Inorganic Chemistry 59 ( 8) 5616 -5625
3
2020
Theoretical treatment of one electron redox transformation of a small molecule using f-element complexes
Ludovic Castro , Christos E. Kefalidis , David McKay , Stéphanie Essafi
Dalton Transactions 43 ( 32) 12124 -12134
16
2014
Phase Composition and Disorder in La2(Sn,Ti)2O7 Ceramics: New Insights from NMR Crystallography
Arantxa Fernandes , David McKay , Scott Sneddon , Daniel M. Dawson
Journal of Physical Chemistry C 120 ( 36) 20288 -20296
7
2016
Unprecedented steric deformation of ortho-carborane
Brian W. Hutton , Fraser MacIntosh , David Ellis , Fabien Herisse
Chemical Communications ( 42) 5345 -5347
28
2008
Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite.
Robert F. Moran , David McKay , Chris J. Pickard , Andrew J. Berry
Physical Chemistry Chemical Physics 18 ( 15) 10173 -10181
11
2016
Computational study of the hydrodefluorination of fluoroarenes at [Ru(NHC)(PR3)2(CO)(H)2]:Predicted scope and regioselectivities
Stuart A. Macgregor , David McKay , Julien A. Panetier , Michael K. Whittlesey
Dalton Transactions 42 ( 20) 7386 -7395
30
2013
Cost-effective 17O enrichment and NMR spectroscopy of mixed-metal terephthalate metal–organic frameworks
Giulia P. M. Bignami , Zachary H. Davis , Daniel M. Dawson , Samuel A. Morris
Chemical Science 9 ( 4) 850 -859
25
2018
Interception of a Rh(I)-Rh(III) dinuclear trihydride complex revealing the dihydrogen activation by [Rh(CO)2{(R,R)-Ph-BPE}].
Delphine Crozet , David McKay , Christian Bijani , Aitor Gual
Dalton Transactions 41 ( 12) 3369 -3373
6
2012
Mechanistic Study of Ru-NHC-Catalyzed Hydrodefluorination of Fluoropyridines: The Influence of the NHC on the Regioselectivity of C–F Activation and Chemoselectivity of C–F versus C–H Bond Cleavage
David McKay , Ian M. Riddlestone , Stuart A. Macgregor , Mary F. Mahon
ACS Catalysis 5 ( 2) 776 -787
22
2015
Solid‐State NMR Spectroscopy Proves the Presence of Penta‐coordinated Sc Sites in MIL‐100(Sc)
Raynald Giovine , Christophe Volkringer , Sharon E. Ashbrook , Julien Trébosc
Chemistry: A European Journal 23 ( 40) 9525 -9534
8
2017
Computational insight into the reductive oligomerisation of CO at uranium(III) mixed-sandwich complexes
David McKay , Alistair S. P. Frey , Jennifer C. Green , F. Geoffrey N. Cloke
Chemical Communications 48 ( 34) 4118 -4120
31
2012
Application of NMR Crystallography to Highly Disordered Templated Materials: Extensive Local Structural Disorder in the Gallophosphate GaPO-34A
Sharon E. Ashbrook , Daniel M. Dawson , Zhehong Gan , Joseph E. Hooper
Inorganic Chemistry 59 ( 16) 11616 -11626
3
2020
Interplay between cationic and neutral species in the rhodium-catalyzed hydroaminomethylation reaction.
Delphine Crozet , Aitor Gual , David McKay , Chiara Dinoi
Chemistry: A European Journal 18 ( 23) 7128 -7140
29
2012
Untethered 4,1,2-MC2B10 supraicosahedral metallacarboranes, their C,C'-dimethyl 4,1,6-, 4,1,8- and 4,1,12-MC2B10 analogues, and DFT study of the (4,)1,2- to (4,)1,6-isomerisations of C2B11 carboranes and MC2B10 metallacarboranes.
Amelia McAnaw , Maria Elena Lopez , Greig Scott , David Ellis
Dalton Transactions 41 ( 36) 10957 -10969
10
2012
Supraicosahedral indenyl cobaltacarboranes
Greig Scott , Amelia McAnaw , David McKay , Alan S. F. Boyd
Dalton Transactions 39 ( 22) 5286 -5300
21
2010
Hydrolytic stability in hemilabile metal–organic frameworks
Lauren N. McHugh , Matthew J. McPherson , Laura J. McCormick , Samuel A. Morris
Nature Chemistry 10 ( 11) 1096 -1102
112
2018
Ensemble-Based Modeling of the NMR Spectra of Solid Solutions: Cation Disorder in Y2(Sn,Ti)2O7.
Robert F. Moran , David McKay , Paulynne C. Tornstrom , Alex Aziz
Journal of the American Chemical Society 141 ( 44) 17838 -17846
21
2019
Combining Solid-State NMR Spectroscopy with First-Principles Calculations - A Guide to NMR Crystallography
Sharon E. Ashbrook , David McKay
ChemInform 47 ( 29)
215
2016