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Items: 1 to 50 of 69

1.

Off-the-shelf DFT-DISPersion methods: Are they now "on-trend" for organic molecular crystals?

Geatches D, Rosbottom I, Marchese Robinson RL, Byrne P, Hasnip P, Probert MIJ, Jochym D, Maloney A, Roberts KJ.

J Chem Phys. 2019 Jul 28;151(4):044106. doi: 10.1063/1.5108829.

2.

Trigonal to Pentagonal Bipyramidal Coordination Switching in a Co(II) Single-Ion Magnet.

Hay MA, McMonagle CJ, Wilson C, Probert MR, Murrie M.

Inorg Chem. 2019 Aug 5;58(15):9691-9697. doi: 10.1021/acs.inorgchem.9b00515. Epub 2019 Jul 22.

PMID:
31328921
3.

Reducing the background of ultra-low-temperature X-ray diffraction data through new methods and advanced materials.

McMonagle CJ, Probert MR.

J Appl Crystallogr. 2019 Apr 1;52(Pt 2):445-450. doi: 10.1107/S1600576719003078. eCollection 2019 Apr 1.

4.

A framework for analysing nitrification inhibition: A case study on 3,4-dimethylpyrazole phosphate (DMPP).

Vilas MP, Verburg K, Thorburn PJ, Probert ME, Bonnett GD.

Sci Total Environ. 2019 Jul 1;672:846-854. doi: 10.1016/j.scitotenv.2019.03.462. Epub 2019 Apr 5.

PMID:
30978546
5.

A Glucuronoxylomannan Epitope Exhibits Serotype-Specific Accessibility and Redistributes towards the Capsule Surface during Titanization of the Fungal Pathogen Cryptococcus neoformans.

Probert M, Zhou X, Goodall M, Johnston SA, Bielska E, Ballou ER, May RC.

Infect Immun. 2019 Mar 25;87(4). pii: e00731-18. doi: 10.1128/IAI.00731-18. Print 2019 Apr.

6.

Structural and Synthetic Insights into Pyridine Homocouplings Mediated by a β-Diketiminato Magnesium Amide Complex.

Davin L, Clegg W, Kennedy AR, Probert MR, McLellan R, Hevia E.

Chemistry. 2018 Oct 1;24(55):14830-14835. doi: 10.1002/chem.201803297. Epub 2018 Sep 7.

PMID:
30051933
7.

Variation of M···H-C Interactions in Square-Planar Complexes of Nickel(II), Palladium(II), and Platinum(II) Probed by Luminescence Spectroscopy and X-ray Diffraction at Variable Pressure.

Poirier S, Lynn H, Reber C, Tailleur E, Marchivie M, Guionneau P, Probert MR.

Inorg Chem. 2018 Jul 2;57(13):7713-7723. doi: 10.1021/acs.inorgchem.8b00724. Epub 2018 Jun 12.

PMID:
29893549
8.

Quantum diffusion of H/D on Ni(111)-A partially adiabatic centroid MD study.

Hopkinson AR, Probert MIJ.

J Chem Phys. 2018 Mar 14;148(10):102339. doi: 10.1063/1.5004801.

PMID:
29544305
9.

CAPOW: a standalone program for the calculation of optimal weighting parameters for least-squares crystallographic refinements.

Johnson NT, Ott H, Probert MR.

J Appl Crystallogr. 2018 Feb 1;51(Pt 1):200-204. doi: 10.1107/S1600576717016600. eCollection 2018 Feb 1.

10.

DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution.

Womack JC, Anton L, Dziedzic J, Hasnip PJ, Probert MIJ, Skylaris CK.

J Chem Theory Comput. 2018 Mar 13;14(3):1412-1432. doi: 10.1021/acs.jctc.7b01274. Epub 2018 Mar 2.

11.

Utilising Sodium-Mediated Ferration for Regioselective Functionalisation of Fluoroarenes via C-H and C-F Bond Activations.

Maddock LCH, Nixon T, Kennedy AR, Probert MR, Clegg W, Hevia E.

Angew Chem Int Ed Engl. 2018 Jan 2;57(1):187-191. doi: 10.1002/anie.201709750. Epub 2017 Nov 30.

12.

Atomistic dynamics of sulfur-deficient high-symmetry grain boundaries in molybdenum disulfide.

Hong J, Wang Y, Wang A, Lv D, Jin C, Xu Z, Probert MIJ, Yuan J, Zhang Z.

Nanoscale. 2017 Jul 27;9(29):10312-10320. doi: 10.1039/c7nr02941a.

PMID:
28702611
13.

Nitrogen Cycling from Increased Soil Organic Carbon Contributes Both Positively and Negatively to Ecosystem Services in Wheat Agro-Ecosystems.

Palmer J, Thorburn PJ, Biggs JS, Dominati EJ, Probert ME, Meier EA, Huth NI, Dodd M, Snow V, Larsen JR, Parton WJ.

Front Plant Sci. 2017 May 10;8:731. doi: 10.3389/fpls.2017.00731. eCollection 2017.

14.

Pressure induced enhancement of the magnetic ordering temperature in rhenium(IV) monomers.

Woodall CH, Craig GA, Prescimone A, Misek M, Cano J, Faus J, Probert MR, Parsons S, Moggach S, Martínez-Lillo J, Murrie M, Kamenev KV, Brechin EK.

Nat Commun. 2016 Dec 21;7:13870. doi: 10.1038/ncomms13870.

15.

Production of 17-O-demethyl-geldanamycin, a cytotoxic ansamycin polyketide, by Streptomyces hygroscopicus DEM20745.

Baksh A, Kepplinger B, Isah HA, Probert MR, Clegg W, Wills C, Goodfellow M, Errington J, Allenby N, Hall MJ.

Nat Prod Res. 2017 Aug;31(16):1895-1900. doi: 10.1080/14786419.2016.1263854. Epub 2016 Dec 14.

PMID:
27966376
16.

Remote Substituent Effects on the Structures and Stabilities of P═E π-Stabilized Diphosphatetrylenes (R2P)2E (E = Ge, Sn).

Izod K, Evans P, Waddell PG, Probert MR.

Inorg Chem. 2016 Oct 17;55(20):10510-10522. Epub 2016 Sep 30.

17.

Two-Dimensional Frameworks Based on Ag(I)-N Bond Formation: Single Crystal to Single Molecular Sheet Transformation.

Lamming G, El-Zubir O, Kolokotroni J, McGurk C, Waddell PG, Probert MR, Houlton A.

Inorg Chem. 2016 Oct 3;55(19):9644-9652. Epub 2016 Sep 15.

18.

Reproducibility in density functional theory calculations of solids.

Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S.

Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.

PMID:
27013736
19.

When two are better than one: bright phosphorescence from non-stereogenic dinuclear iridium(III) complexes.

Daniels RE, Culham S, Hunter M, Durrant MC, Probert MR, Clegg W, Williams JA, Kozhevnikov VN.

Dalton Trans. 2016 Apr 28;45(16):6949-62. doi: 10.1039/c6dt00881j.

PMID:
26983757
20.

A high-pressure crystallographic and magnetic study of Na5[Mn(l-tart)2]·12H2O (l-tart = l-tartrate).

Craig GA, Woodall CH, McKellar SC, Probert MR, Kamenev KV, Moggach SA, Brechin EK, Parsons S, Murrie M.

Dalton Trans. 2015 Nov 14;44(42):18324-8. doi: 10.1039/c5dt03320a. Epub 2015 Oct 8.

21.

Locating Gases in Porous Materials: Cryogenic Loading of Fuel-Related Gases Into a Sc-based Metal-Organic Framework under Extreme Pressures.

Sotelo J, Woodall CH, Allan DR, Gregoryanz E, Howie RT, Kamenev KV, Probert MR, Wright PA, Moggach SA.

Angew Chem Int Ed Engl. 2015 Nov 2;54(45):13332-6. doi: 10.1002/anie.201506250. Epub 2015 Sep 11.

PMID:
26358845
22.

Theoretical study of core-loss electron energy-loss spectroscopy at graphene nanoribbon edges.

Fujita N, Hasnip PJ, Probert MI, Yuan J.

J Phys Condens Matter. 2015 Aug 5;27(30):305301. doi: 10.1088/0953-8984/27/30/305301. Epub 2015 Jul 14.

PMID:
26173149
23.

Two alternative approaches to access mixed hydride-amido zinc complexes: synthetic, structural and solution implications.

Roberts AJ, Clegg W, Kennedy AR, Probert MR, Robertson SD, Hevia E.

Dalton Trans. 2015 May 7;44(17):8169-77. doi: 10.1039/c5dt00312a.

24.

Exploring atomic defects in molybdenum disulphide monolayers.

Hong J, Hu Z, Probert M, Li K, Lv D, Yang X, Gu L, Mao N, Feng Q, Xie L, Zhang J, Wu D, Zhang Z, Jin C, Ji W, Zhang X, Yuan J, Zhang Z.

Nat Commun. 2015 Feb 19;6:6293. doi: 10.1038/ncomms7293.

25.

Mechanisms and rates of proton transfer to coordinated carboxydithioates: studies on [Ni(S2CR){PhP(CH2CH2PPh2)2}](+) (R = Me, Et, Bu(n) or Ph).

Alwaaly A, Clegg W, Henderson RA, Probert MR, Waddell PG.

Dalton Trans. 2015 Feb 21;44(7):3307-17. doi: 10.1039/c4dt03543g.

PMID:
25597301
26.

Impact of a rigid backbone on the structure of an agostically-stabilised dialkylstannylene: isolation of an unusual bridged stannyl-stannylene.

Izod K, Dixon CM, Harrington RW, Probert MR.

Chem Commun (Camb). 2015 Jan 14;51(4):679-81. doi: 10.1039/c4cc08740b.

PMID:
25415830
27.

A magnetostructural investigation of an abrupt spin transition for 1-phenyl-3-trifluoromethyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl.

Constantinides CP, Berezin AA, Zissimou GA, Manoli M, Leitus GM, Bendikov M, Probert MR, Rawson JM, Koutentis PA.

J Am Chem Soc. 2014 Aug 27;136(34):11906-9. doi: 10.1021/ja5063746. Epub 2014 Aug 15.

PMID:
25093450
28.

Preparation and properties of a calcium(II)-based molecular chain decorated with manganese(II) butterfly-like complexes.

Benniston AC, Melnic S, Turta C, Arauzo AB, Bartolomé J, Bartolomé E, Harrington RW, Probert MR.

Dalton Trans. 2014 Sep 21;43(35):13349-57. doi: 10.1039/c4dt01518e.

PMID:
25078125
29.

Ditopic bis-terdentate cyclometallating ligands and their highly luminescent dinuclear iridium(III) complexes.

Lanoë PH, Tong CM, Harrington RW, Probert MR, Clegg W, Williams JA, Kozhevnikov VN.

Chem Commun (Camb). 2014 Jul 4;50(52):6831-4. doi: 10.1039/c4cc01808g.

PMID:
24715146
30.

Structure of organic solids at low temperature and high pressure.

Lee R, Howard JA, Probert MR, Steed JW.

Chem Soc Rev. 2014 Jul 7;43(13):4300-11. doi: 10.1039/c4cs00046c. Epub 2014 Apr 1.

PMID:
24686464
31.

Cutting-edge techniques used for the structural investigation of single crystals.

Howard JA, Probert MR.

Science. 2014 Mar 7;343(6175):1098-102. doi: 10.1126/science.1247252. Erratum in: Science. 2014 Mar 21;343(6177):1313.

PMID:
24604193
32.

The Effect of Cobalt-Sublattice Disorder on Spin Polarisation in Co₂FexMn1-xSi Heusler Alloys.

Hasnip PJ, Loach CH, Smith JH, Probert MIJ, Gilks D, Sizeland J, Lari L, Sagar J, Yoshida K, Oogane M, Hirohata A, Lazarov VK.

Materials (Basel). 2014 Feb 25;7(3):1473-1482. doi: 10.3390/ma7031473.

33.

Density functional theory in the solid state.

Hasnip PJ, Refson K, Probert MI, Yates JR, Clark SJ, Pickard CJ.

Philos Trans A Math Phys Eng Sci. 2014 Feb 10;372(2011):20130270. doi: 10.1098/rsta.2013.0270. Print 2014 Mar 13.

34.

Quantum simulation of low-temperature metallic liquid hydrogen.

Chen J, Li XZ, Zhang Q, Probert MI, Pickard CJ, Needs RJ, Michaelides A, Wang E.

Nat Commun. 2013;4:2064. doi: 10.1038/ncomms3064.

PMID:
23807128
35.

The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.

Edkins RM, Probert MR, Fucke K, Robertson CM, Howard JA, Beeby A.

Phys Chem Chem Phys. 2013 May 28;15(20):7848-53. doi: 10.1039/c3cp50757b. Epub 2013 Apr 22.

PMID:
23604137
36.

Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures.

Li XZ, Walker B, Probert MI, Pickard CJ, Needs RJ, Michaelides A.

J Phys Condens Matter. 2013 Feb 27;25(8):085402. doi: 10.1088/0953-8984/25/8/085402. Epub 2013 Jan 30.

PMID:
23360786
37.

Syntheses and electronic structure of bimetallic complexes containing a flexible redox-active bridging ligand.

Lindsay S, Lo SK, Maguire OR, Bill E, Probert MR, Sproules S, Hess CR.

Inorg Chem. 2013 Jan 18;52(2):898-909. doi: 10.1021/ic302087f. Epub 2012 Dec 26.

PMID:
23268594
38.

Negative linear compressibility of a metal-organic framework.

Li W, Probert MR, Kosa M, Bennett TD, Thirumurugan A, Burwood RP, Parinello M, Howard JA, Cheetham AK.

J Am Chem Soc. 2012 Jul 25;134(29):11940-3. doi: 10.1021/ja305196u. Epub 2012 Jul 10.

PMID:
22758218
39.

Unexpected low-temperature behaviour of piroxicam monohydrate.

Fucke K, Edwards AJ, Probert MR, Tallentire SE, Howard JA, Steed JW.

Chemphyschem. 2013 Mar 18;14(4):675-9. doi: 10.1002/cphc.201200316. Epub 2012 Jun 14. No abstract available.

PMID:
22700372
40.

The relative stabilities of cyclic dicationic derivatives of diphosphanes with three (3P) or four (4P) linked phosphorus atoms.

Bashforth R, Boyall AJ, Coffer PK, Dillon KB, Goeta AE, Howard JA, Kenwright AM, Probert MR, Shepherd HJ, Thompson AL.

Dalton Trans. 2012 Jan 28;41(4):1165-72. doi: 10.1039/c1dt11549a. Epub 2011 Nov 24.

PMID:
22116299
41.

Atomistic molecular dynamics simulations of shock compressed quartz.

Farrow MR, Probert MI.

J Chem Phys. 2011 Jul 28;135(4):044508. doi: 10.1063/1.3615526.

PMID:
21806139
42.

A dynamic disorder-linked reversible phase transition in a new chloroform solvate of cis-dichloridobis(triethylphosphane)platinum(II).

Dillon KB, Howard JA, Monks PK, Probert MR, Shepherd HJ.

Acta Crystallogr C. 2011 Apr;67(Pt 4):m111-4. doi: 10.1107/S0108270111008353. Epub 2011 Mar 10.

PMID:
21467610
43.

Stereochemically inactive lone pairs in phosphorus(III) compounds: the characterisation of some derivatives with the 2,5-(CF3)2C6H3 (Ar) substituent and their complexation behaviour towards Pt(II) species.

Capel VL, Dillon KB, Goeta AE, Howard JA, Monks PK, Probert MR, Shepherd HJ, Zorina NV.

Dalton Trans. 2011 Feb 28;40(8):1808-16. doi: 10.1039/c0dt01313g. Epub 2011 Jan 20.

PMID:
21249260
44.

Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces.

Li XZ, Probert MI, Alavi A, Michaelides A.

Phys Rev Lett. 2010 Feb 12;104(6):066102. Epub 2010 Feb 11.

PMID:
20366833
45.

An ab initio study of xenon retention in α-quartz.

Probert MI.

J Phys Condens Matter. 2010 Jan 20;22(2):025501. doi: 10.1088/0953-8984/22/2/025501. Epub 2009 Dec 10.

PMID:
21386255
46.

Metamagnetism in a pi-stacked bis-dithiazolyl radical.

Winter SM, Cvrkalj K, Dube PA, Robertson CM, Probert MR, Howard JA, Oakley RT.

Chem Commun (Camb). 2009 Dec 21;(47):7306-8. doi: 10.1039/b917213k. Epub 2009 Nov 2.

PMID:
20024210
47.

Progression of phase behavior for a sequence of model core-softened potentials.

Quigley D, Probert MI.

Phys Rev E Stat Nonlin Soft Matter Phys. 2005 Dec;72(6 Pt 1):061202. Epub 2005 Dec 13.

PMID:
16485938
48.

Phase behavior of a three-dimensional core-softened model system.

Quigley D, Probert MI.

Phys Rev E Stat Nonlin Soft Matter Phys. 2005 Jun;71(6 Pt 2):065701. Epub 2005 Jun 21.

PMID:
16089813
49.

The first proton-conducting metallic ion-radical salts.

Akutsu-Sato A, Akutsu H, Turner SS, Day P, Probert MR, Howard JA, Akutagawa T, Takeda S, Nakamura T, Mori T.

Angew Chem Int Ed Engl. 2004 Dec 27;44(2):292-5. No abstract available.

PMID:
15614900
50.

Mechanistic studies on the formal aza-Diels-Alder reactions of N-aryl imines: evidence for the non-concertedness under Lewis-acid catalysed conditions.

Hermitage S, Howard JA, Jay D, Pritchard RG, Probert MR, Whiting A.

Org Biomol Chem. 2004 Sep 7;2(17):2451-60. Epub 2004 Aug 9. Erratum in: Org Biomol Chem. 2004 Oct 7;2(19):2884.

PMID:
15326525

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