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Items: 1 to 50 of 133

1.

Data-driven learning and prediction of inorganic crystal structures.

Deringer VL, Proserpio DM, Csányi G, Pickard CJ.

Faraday Discuss. 2018 Jul 25. doi: 10.1039/c8fd00034d. [Epub ahead of print]

PMID:
30043006
2.

Helium-Iron Compounds at Terapascal Pressures.

Monserrat B, Martinez-Canales M, Needs RJ, Pickard CJ.

Phys Rev Lett. 2018 Jul 6;121(1):015301. doi: 10.1103/PhysRevLett.121.015301.

PMID:
30028166
3.

Pressure-Tuneable Visible-Range Band Gap in the Ionic Spinel Tin Nitride.

Kearney JSC, Graužinytė M, Smith D, Sneed D, Childs C, Hinton J, Park C, Smith JS, Kim E, Fitch SDS, Hector AL, Pickard CJ, Flores-Livas JA, Salamat A.

Angew Chem Int Ed Engl. 2018 Sep 3;57(36):11623-11628. doi: 10.1002/anie.201805038. Epub 2018 Aug 8.

PMID:
30022577
4.

Structure and Metallicity of Phase V of Hydrogen.

Monserrat B, Drummond ND, Dalladay-Simpson P, Howie RT, López Ríos P, Gregoryanz E, Pickard CJ, Needs RJ.

Phys Rev Lett. 2018 Jun 22;120(25):255701. doi: 10.1103/PhysRevLett.120.255701.

PMID:
29979086
5.

Covalency is Frustrating: La2Sn2O7 and the Nature of Bonding in Pyrochlores under High Pressure-Temperature Conditions.

Childs C, Lawler KV, Hector AL, Petitgirard S, Noked O, Smith JS, Daisenberger D, Bezacier L, Jura M, Pickard CJ, Salamat A.

Inorg Chem. 2018 Jul 2. doi: 10.1021/acs.inorgchem.8b01419. [Epub ahead of print]

PMID:
29963857
6.

Mapping uncharted territory in ice from zeolite networks to ice structures.

Engel EA, Anelli A, Ceriotti M, Pickard CJ, Needs RJ.

Nat Commun. 2018 Jun 5;9(1):2173. doi: 10.1038/s41467-018-04618-6.

7.

Data-Driven Learning of Total and Local Energies in Elemental Boron.

Deringer VL, Pickard CJ, Csányi G.

Phys Rev Lett. 2018 Apr 13;120(15):156001. doi: 10.1103/PhysRevLett.120.156001.

PMID:
29756876
8.

Strong coupling superconductivity in a quasiperiodic host-guest structure.

Brown P, Semeniuk K, Wang D, Monserrat B, Pickard CJ, Grosche FM.

Sci Adv. 2018 Apr 13;4(4):eaao4793. doi: 10.1126/sciadv.aao4793. eCollection 2018 Apr.

9.

Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity.

Peng F, Sun Y, Pickard CJ, Needs RJ, Wu Q, Ma Y.

Phys Rev Lett. 2017 Sep 8;119(10):107001. doi: 10.1103/PhysRevLett.119.107001. Epub 2017 Sep 8.

PMID:
28949166
10.

Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data.

Zilka M, Dudenko DV, Hughes CE, Williams PA, Sturniolo S, Franks WT, Pickard CJ, Yates JR, Harris KDM, Brown SP.

Phys Chem Chem Phys. 2017 Oct 4;19(38):25949-25960. doi: 10.1039/c7cp04186a.

11.

Polytypism in the ground state structure of the Lennard-Jonesium.

Pártay LB, Ortner C, Bartók AP, Pickard CJ, Csányi G.

Phys Chem Chem Phys. 2017 Jul 26;19(29):19369-19376. doi: 10.1039/c7cp02923c.

PMID:
28707687
12.

Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes.

Hart M, White ER, Chen J, McGilvery CM, Pickard CJ, Michaelides A, Sella A, Shaffer MSP, Salzmann CG.

Angew Chem Int Ed Engl. 2017 Jul 3;56(28):8144-8148. doi: 10.1002/anie.201703585. Epub 2017 Jun 12.

13.

Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach.

Stratford JM, Mayo M, Allan PK, Pecher O, Borkiewicz OJ, Wiaderek KM, Chapman KW, Pickard CJ, Morris AJ, Grey CP.

J Am Chem Soc. 2017 May 31;139(21):7273-7286. doi: 10.1021/jacs.7b01398. Epub 2017 May 16.

PMID:
28471174
14.

Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H.

Goto Y, Tassel C, Noda Y, Hernandez O, Pickard CJ, Green MA, Sakaebe H, Taguchi N, Uchimoto Y, Kobayashi Y, Kageyama H.

Inorg Chem. 2017 May 1;56(9):4840-4845. doi: 10.1021/acs.inorgchem.6b02834. Epub 2017 Apr 11.

PMID:
28398729
15.

Modelling the structure of Zr-rich Pb(Zr1-xTix)O3, x = 0.4 by a multiphase approach.

Bogdanov A, Mysovsky A, Pickard CJ, Kimmel AV.

Phys Chem Chem Phys. 2016 Oct 12;18(40):28316-28324.

PMID:
27711610
16.

Report on the sixth blind test of organic crystal structure prediction methods.

Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA Jr, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CR.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447. Epub 2016 Aug 1.

17.

Synthesis of sodium polyhydrides at high pressures.

Struzhkin VV, Kim DY, Stavrou E, Muramatsu T, Mao HK, Pickard CJ, Needs RJ, Prakapenka VB, Goncharov AF.

Nat Commun. 2016 Jul 28;7:12267. doi: 10.1038/ncomms12267.

18.

Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure.

Dewaele A, Worth N, Pickard CJ, Needs RJ, Pascarelli S, Mathon O, Mezouar M, Irifune T.

Nat Chem. 2016 Aug;8(8):784-90. doi: 10.1038/nchem.2528. Epub 2016 May 30.

PMID:
27442284
19.

Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material.

Schusteritsch G, Uhrin M, Pickard CJ.

Nano Lett. 2016 May 11;16(5):2975-80. doi: 10.1021/acs.nanolett.5b05068. Epub 2016 Apr 25.

20.

Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite.

Moran RF, McKay D, Pickard CJ, Berry AJ, Griffin JM, Ashbrook SE.

Phys Chem Chem Phys. 2016 Apr 21;18(15):10173-81. doi: 10.1039/c6cp01529h. Epub 2016 Mar 29.

21.

Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system.

Errea I, Calandra M, Pickard CJ, Nelson JR, Needs RJ, Li Y, Liu H, Zhang Y, Ma Y, Mauri F.

Nature. 2016 Apr 7;532(7597):81-4. doi: 10.1038/nature17175. Epub 2016 Mar 28.

PMID:
27018657
22.

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
23.

Two Dimensional Ice from First Principles: Structures and Phase Transitions.

Chen J, Schusteritsch G, Pickard CJ, Salzmann CG, Michaelides A.

Phys Rev Lett. 2016 Jan 15;116(2):025501. doi: 10.1103/PhysRevLett.116.025501. Epub 2016 Jan 13.

PMID:
26824547
24.

Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation.

Cuny J, Xie Y, Pickard CJ, Hassanali AA.

J Chem Theory Comput. 2016 Feb 9;12(2):765-73. doi: 10.1021/acs.jctc.5b01006. Epub 2016 Jan 19.

PMID:
26730889
25.

Computational searches for iron oxides at high pressures.

Weerasinghe GL, Pickard CJ, Needs RJ.

J Phys Condens Matter. 2015 Nov 18;27(45):455501. doi: 10.1088/0953-8984/27/45/455501. Epub 2015 Oct 16.

PMID:
26471499
26.

Impact of ⁷⁷Te on the structure and Se NMR spectra of Se-rich Ge-Te-Se glasses: a combined experimental and computational investigation.

Bouëssel du Bourg L, Roiland C, le Pollès L, Deschamps M, Boussard-Plédel C, Bureau B, Pickard CJ, Furet E.

Phys Chem Chem Phys. 2015 Nov 21;17(43):29020-6. doi: 10.1039/c5cp04416b.

PMID:
26456891
27.

Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures.

Drummond ND, Monserrat B, Lloyd-Williams JH, López Ríos P, Pickard CJ, Needs RJ.

Nat Commun. 2015 Jul 28;6:7794. doi: 10.1038/ncomms8794.

28.

Evaluation of (95)Mo Nuclear Shielding and Chemical Shift of [Mo6X14](2-) Clusters in the Liquid Phase.

Nguyen TT, Jung J, Trivelli X, Trébosc J, Cordier S, Molard Y, Le Pollès L, Pickard CJ, Cuny J, Gautier R.

Inorg Chem. 2015 Aug 17;54(16):7673-83. doi: 10.1021/acs.inorgchem.5b00396. Epub 2015 Jul 24.

PMID:
26208250
29.

Experimental evidence of new tetragonal polymorphs of silicon formed through ultrafast laser-induced confined microexplosion.

Rapp L, Haberl B, Pickard CJ, Bradby JE, Gamaly EG, Williams JS, Rode AV.

Nat Commun. 2015 Jun 29;6:7555. doi: 10.1038/ncomms8555.

30.

Backbone NxH compounds at high pressures.

Goncharov AF, Holtgrewe N, Qian G, Hu C, Oganov AR, Somayazulu M, Stavrou E, Pickard CJ, Berlie A, Yen F, Mahmood M, Lobanov SS, Konôpková Z, Prakapenka VB.

J Chem Phys. 2015 Jun 7;142(21):214308. doi: 10.1063/1.4922051.

PMID:
26049497
31.

Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures.

Lyle MJ, Pickard CJ, Needs RJ.

Proc Natl Acad Sci U S A. 2015 Jun 2;112(22):6898-901. doi: 10.1073/pnas.1500604112. Epub 2015 May 19.

32.

High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor.

Errea I, Calandra M, Pickard CJ, Nelson J, Needs RJ, Li Y, Liu H, Zhang Y, Ma Y, Mauri F.

Phys Rev Lett. 2015 Apr 17;114(15):157004. Epub 2015 Apr 16.

PMID:
25933334
33.

Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces.

Nicholls RJ, Ni N, Lozano-Perez S, London A, McComb DW, Nellist PD, Grovenor CR, Pickard CJ, Yates JR.

Adv Eng Mater. 2015 Feb;17(2):211-215. Epub 2014 Jun 27.

34.

Metallic icosahedron phase of sodium at terapascal pressures.

Li Y, Wang Y, Pickard CJ, Needs RJ, Wang Y, Ma Y.

Phys Rev Lett. 2015 Mar 27;114(12):125501. Epub 2015 Mar 23.

PMID:
25860756
35.

Calcium peroxide from ambient to high pressures.

Nelson JR, Needs RJ, Pickard CJ.

Phys Chem Chem Phys. 2015 Mar 14;17(10):6889-95. doi: 10.1039/c4cp05644b.

PMID:
25673010
36.

Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple.

Monserrat B, Needs RJ, Pickard CJ.

J Chem Phys. 2014 Oct 7;141(13):134113. doi: 10.1063/1.4897261.

PMID:
25296790
37.

A combined ⁷⁷Se NMR and molecular dynamics contribution to the structural understanding of the chalcogenide glasses.

Sykina K, Bureau B, Le Pollès L, Roiland C, Deschamps M, Pickard CJ, Furet E.

Phys Chem Chem Phys. 2014 Sep 7;16(33):17975-82. doi: 10.1039/c4cp01486c.

PMID:
25050418
38.

High-pressure physics: Piling on the pressure.

Pickard CJ, Needs RJ.

Nature. 2014 Jul 17;511(7509):294-5. doi: 10.1038/511294a. No abstract available.

PMID:
25030158
39.

Reactions of xenon with iron and nickel are predicted in the Earth's inner core.

Zhu L, Liu H, Pickard CJ, Zou G, Ma Y.

Nat Chem. 2014 Jul;6(7):644-8. doi: 10.1038/nchem.1925. Epub 2014 Apr 20.

PMID:
24950336
40.

Citrate bridges between mineral platelets in bone.

Davies E, Müller KH, Wong WC, Pickard CJ, Reid DG, Skepper JN, Duer MJ.

Proc Natl Acad Sci U S A. 2014 Apr 8;111(14):E1354-63. doi: 10.1073/pnas.1315080111. Epub 2014 Mar 24.

41.

Superconducting graphene sheets in CaC6 enabled by phonon-mediated interband interactions.

Yang SL, Sobota JA, Howard CA, Pickard CJ, Hashimoto M, Lu DH, Mo SK, Kirchmann PS, Shen ZX.

Nat Commun. 2014 Mar 20;5:3493. doi: 10.1038/ncomms4493.

42.

Solid-state NMR/NQR and first-principles study of two niobium halide cluster compounds.

Perić B, Gautier R, Pickard CJ, Bosiočić M, Grbić MS, Požek M.

Solid State Nucl Magn Reson. 2014 May-Jun;59-60:20-30. doi: 10.1016/j.ssnmr.2014.02.001. Epub 2014 Feb 14.

43.

Electron-phonon coupling and the metallization of solid helium at terapascal pressures.

Monserrat B, Drummond ND, Pickard CJ, Needs RJ.

Phys Rev Lett. 2014 Feb 7;112(5):055504. Epub 2014 Feb 7.

PMID:
24580611
44.

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.

45.

High energy density mixed polymeric phase from carbon monoxide and nitrogen.

Raza Z, Pickard CJ, Pinilla C, Saitta AM.

Phys Rev Lett. 2013 Dec 6;111(23):235501. Epub 2013 Dec 4.

PMID:
24476291
46.

Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes.

Sneddon S, Dawson DM, Pickard CJ, Ashbrook SE.

Phys Chem Chem Phys. 2014 Feb 14;16(6):2660-73. doi: 10.1039/c3cp54123a.

PMID:
24382479
47.

Stable all-nitrogen metallic salt at terapascal pressures.

Sun J, Martinez-Canales M, Klug DD, Pickard CJ, Needs RJ.

Phys Rev Lett. 2013 Oct 25;111(17):175502. Epub 2013 Oct 24.

PMID:
24206503
48.

Oxygen K-edge electron energy loss spectra of hydrous and anhydrous compounds.

Winkler B, Avalos-Borja M, Milman V, Perlov A, Pickard CJ, Yates JR.

J Phys Condens Matter. 2013 Dec 4;25(48):485401. doi: 10.1088/0953-8984/25/48/485401. Epub 2013 Oct 30.

PMID:
24169642
49.

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
50.

Decomposition and Terapascal phases of water ice.

Pickard CJ, Martinez-Canales M, Needs RJ.

Phys Rev Lett. 2013 Jun 14;110(24):245701. Epub 2013 Jun 11.

PMID:
25165937

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