David McKay - Publications, H-index & Citations

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David McKay

universite de toulouse

20H-index

124Paper Count

1.7KCitation Count

Published Papers 34

Publication Date

Capturing local compositional fluctuations in NMR modelling of solid solutions

Chem. Sci.

IF7.4

2025-10-23

OAAI

Ricardo Grau-Crespo; Said Hamad; Salvador R. G. Balestra; Ramsey Issa; Taylor D. Sparks; Arantxa Fernandes; Ben L. Griffiths; Robert F. Moran; David McKay; Sharon E. Ashbrook

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Application of NMR Crystallography to Highly Disordered Templated Materials: Extensive Local Structural Disorder in the Gallophosphate GaPO-34A

INORGANIC CHEMISTRY

IF4.7

2020-08-04

OAAI

Ashbrook, Sharon E.; Dawson, Daniel M.; Gan, Zhehong; Hooper, Joseph E.; Hung, Ivan; Macfarlane, Laurie E.; McKay, David; McLeod, Lucy K.; Walton, Richard, I

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Phosphorus-Bismuth Peri-Substituted Acenaphthenes: A Synthetic, Structural, and Computational Study

INORGANIC CHEMISTRY

IF4.7

2020-04-09

OAAI

Nejman, Phillip S.; Curzon, Thomasine E.; Buhl, Michael; McKay, David; Woollins, J. Derek; Ashbrook, Sharon E.; Cordes, David B.; Slawin, Alexandra M. Z.; Kilian, Petr

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Ensemble-Based Modeling of the NMR Spectra of Solid Solutions: Cation Disorder in Y2(Sn,Ti)2O7

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2019-10-08

OAAI

Moran, Robert F.; McKay, David; Tornstrom, Paulynne C.; Aziz, Alex; Fernandes, Arantxa; Grau-Crespo, Ricardo; Ashbrook, Sharon E.

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A Picture of Disorder in Hydrous Wadsleyite-Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2019-01-24

OAAI

McKay, David; Moran, Robert F.; Dawson, Daniel M.; Griffin, John M.; Sturniolo, Simone; Pickard, Chris J.; Berry, Andrew J.; Ashbrook, Sharon E.

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Hydrolytic stability in hemilabile metal-organic frameworks

NATURE CHEMISTRY

IF20.2

2018-08-13

139

PREAI

McHugh, Lauren N.; McPherson, Matthew J.; McCormick, Laura J.; Morris, Samuel A.; Wheatley, Paul S.; Teat, Simon J.; McKay, David; Dawson, Daniel M.; Sansome, Charlotte E. F.; Ashbrook, Sharon E.; Stone, Corinne A.; Smith, Martin W.; Morris, Russell E.

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Polymorphism, Weak Interactions and Phase Transitions in Chalcogen-Phosphorus Heterocycles

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2018-06-28

OAAI

Sanz Camacho, Paula; Stanford, Martin W.; McKay, David; Dawson, Daniel M.; Arachchige, Kasun S. Athukorala; Cordes, David B.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Ashbrook, Sharon E.

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Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion

FARADAY DISCUSSIONS

IF3.1

2018-01-01

PREAI

Addicoat, Matthew; Adjiman, Claire S.; Arhangelskis, Mihails; Beran, Gregory J. O.; Bowskill, David; Brandenburg, Jan Gerit; Braun, Doris E.; Burger, Virginia; Cole, Jason; Cruz-Cabeza, Aurora J.; Day, Graeme M.; Deringer, Volker L.; Guo, Rui; Hare, Alan; Helfferich, Julian; Hoja, Johannes; Iuzzolino, Luca; Jobbins, Samuel; Marom, Noa; McKay, David; Mitchell, John B. O.; Mohamed, Sharmarke; Neumann, Marcus; Lill, Sten Nilsson; Nyman, Jonas; Oganov, Artem R.; Piaggi, Pablo; Price, Sarah L.; Reutzel-Edens, Susan; Rietveld, Ivo; Ruggiero, Michael; Ryder, Matthew R.; Sastre, German; Schon, J. Christian; Taylor, Christopher; Tkatchenko, Alexandre; Tsuzuki, Seiji; van den Ende, Joost; Woodley, Scott M.; Woollam, Grahame; Zhu, Qiang

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Cost-effective 17O enrichment and NMR spectroscopy of mixed-metal terephthalate metal-organic frameworks

CHEMICAL SCIENCE

IF7.4

2018-01-01

OAAI

Bignami, Giulia P. M.; Davis, Zachary H.; Dawson, Daniel M.; Morris, Samuel A.; Russell, Samantha E.; McKay, David; Parke, Richard E.; Iuga, Dinu; Morris, Russell E.; Ashbrook, Sharon E.

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Applications of crystal structure prediction - organic molecular structures: general discussion

FARADAY DISCUSSIONS

IF3.1

2018-01-01

PREAI

Adjiman, Claire S.; Brandenburg, Jan Gerit; Braun, Doris E.; Cole, Jason; Collins, Christopher; Cooper, Andrew I.; Cruz-Cabeza, Aurora J.; Day, Graeme M.; Dudek, Marta; Hare, Alan; Iuzzolino, Luca; McKay, David; Mitchell, John B. O.; Mohamed, Sharmarke; Neelamraju, Sridhar; Neumann, Marcus; Nilsson Lill, Sten; Nyman, Jonas; Oganov, Artem R.; Price, Sarah L.; Pulido, Angeles; Reutzel-Edens, Susan; Rietveld, Ivo; Ruggiero, Michael T.; Schon, J. Christian; Tsuzuki, Seiji; van den Ende, Joost; Woollam, Grahame; Zhu, Qiang

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Structure searching methods: general discussion

FARADAY DISCUSSIONS

IF3.1

2018-01-01

OAAI

Addicoat, Matthew; Adjiman, Claire S.; Arhangelskis, Mihails; Beran, Gregory J. O.; Brandenburg, Jan Gerit; Braun, Doris E.; Burger, Virginia; Burow, Asbjoern; Collins, Christopher; Cooper, Andrew; Day, Graeme M.; Deringer, Volker L.; Dyer, Matthew S.; Hare, Alan; Jelfs, Kim E.; Keupp, Julian; Konstantinopoulos, Stefanos; Li, Yi; Ma, Yanming; Marom, Noa; McKay, David; Mellot-Draznieks, Caroline; Mohamed, Sharmarke; Neumann, Marcus; Lill, Sten Nilsson; Nyman, Jonas; Oganov, Artem R.; Price, Sarah L.; Reutzel-Edens, Susan; Ruggiero, Michael; Sastre, German; Schmid, Rochus; Schmidt, Julia; Schon, J. Christian; Spackman, Peter; Tsuzuki, Seiji; Woodley, Scott M.; Yang, Shiyue; Zhu, Qiang

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Solid-State NMR Spectroscopy Proves the Presence of Penta-coordinated Sc Sites in MIL-100(Sc)

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2017-05-24

OAAI

Giovine, Raynald; Volkringer, Christophe; Ashbrook, Sharon E.; Trebosc, Julien; McKay, David; Loiseau, Thierry; Amoureux, Jean-Paul; Lafon, Olivier; Pourpoint, Frederique

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Room Temperature Regioselective Catalytic Hydrodefluorination of Fluoroarenes with trans-[Ru(NHC)4H2] through a Concerted Nucleophilic Ru-H Attack Pathway

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2017-01-09

OAAI

Cybulski, Mateusz K.; McKay, David; Macgregor, Stuart A.; Mahon, Mary F.; Whittlesey, Michael K.

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Phase Composition and Disorder in La2(Sn,Ti)2O7 Ceramics: New Insights from NMR Crystallography

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2016-09-06

OAAI

Fernandes, Arantxa; McKay, David; Sneddon, Scott; Dawson, Daniel M.; Lawson, Sebastian; Veazey, Richard; Whittle, Karl R.; Ashbrook, Sharon E.

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Investigating Unusual Homonuclear Intermolecular Through-Space J Couplings in Organochalcogen Systems

INORGANIC CHEMISTRY

IF4.7

2016-07-17

OAAI

Camacho, Paula Sanz; McKay, David; Dawson, Daniel M.; Kirst, Christin; Yates, Jonathan R.; Green, Timothy F. G.; Cordes, David B.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Ashbrook, Sharon E.

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Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography

CHEMICAL COMMUNICATIONS

IF4.2

2016-01-01

235

OAAI

Ashbrook, Sharon E.; McKay, David

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Exceedingly Facile Ph-X Activation (X = Cl, Br, I) with Ruthenium(II): Arresting Kinetics, Autocatalysis, and Mechanisms

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2015-06-02

OAAI

Miloserdov, Fedor M.; McKay, David; Munoz, Bianca K.; Samouei, Hamidreza; Macgregor, Stuart A.; Grushin, Vladimir V.

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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

ACS CATALYSIS

IF13.1

2015-01-07

OAAI

McKay, David; Riddlestone, Ian M.; Macgregor, Stuart A.; Mahon, Mary F.; Whittlesey, Michael K.

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Isomerisation of nido-[C2B10H12]2- dianions: unprecedented rearrangements and new structural motifs in carborane cluster chemistry

CHEMICAL SCIENCE

IF7.4

2015-01-01

OAAI

McKay, David; Macgregor, Stuart A.; Welch, Alan J.

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Icosahedral metallacarborane/carborane species derived from 1,1′-bis(o-carborane)

DALTON TRANSACTIONS

IF3.3

2015-01-01

OAAI

Thiripuranathar, Gobika; Man, Wing Y.; Palmero, Cesar; Chan, Antony P. Y.; Leube, Bernhard T.; Ellis, David; Mckay, David; Macgregor, Stuart A.; Jourdan, Laure; Rosair, Georgina M.; Welch, Alan J.

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Research Directions