Works by Pickard, Chris J.

Results: 40

Machine Learning simulations reveal oxygen's phase diagram and thermal properties at conditions relevant to white dwarfs.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-61390-0

By:

Wang, Yunlong;
Shi, Jiuyang;
Liang, Zhixin;
Huang, Tianheng;
Wang, Junjie;
Ding, Chi;
Pickard, Chris J.;
Wang, Hui-Tian;
Xing, Dingyu;
Ni, Dongdong;
Sun, Jian

Publication type:

Article

Inorganic Double-Helix Structures of Unusually Simple Lithium-Phosphorus Species.

Published in:

Angewandte Chemie, 2012, v. 124, n. 33, p. 8455, doi. 10.1002/ange.201201843

By:

Ivanov, Alexander S.;
Morris, Andrew J.;
Bozhenko, Konstantin V.;
Pickard, Chris J.;
Boldyrev, Alexander I.

Publication type:

Article

Resolving the Different Silicon Clusters in Li12Si7 by 29Si and 6,7Li Solid-State NMR Spectroscopy.

Published in:

Angewandte Chemie, 2011, v. 123, n. 52, p. 12799, doi. 10.1002/ange.201105998

By:

Köster, Thomas K.-J.;
Salager, Elodie;
Morris, Andrew J.;
Key, Baris;
Seznec, Vincent;
Morcrette, Mathieu;
Pickard, Chris J.;
Grey, Clare P.

Publication type:

Article

Carbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure.

Published in:

Communications Chemistry, 2018, v. 1, n. 1, p. N.PAG, doi. 10.1038/s42004-018-0085-0

By:

Feng, Xiaolei;
Lu, Siyu;
Pickard, Chris J.;
Liu, Hanyu;
Redfern, Simon A. T.;
Ma, Yanming

Publication type:

Article

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

Published in:

Nature Chemistry, 2014, v. 6, n. 7, p. 644, doi. 10.1038/nchem.1925

By:

Zhu, Li;
Liu, Hanyu;
Pickard, Chris J.;
Zou, Guangtian;
Ma, Yanming

Publication type:

Article

Hierarchically Structured Allotropes of Phosphorus from Data‐Driven Exploration.

Published in:

Angewandte Chemie, 2020, v. 132, n. 37, p. 16014, doi. 10.1002/ange.202005031

By:

Deringer, Volker L.;
Pickard, Chris J.;
Proserpio, Davide M.

Publication type:

Article

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

Published in:

Angewandte Chemie, 2018, v. 130, n. 36, p. 11797, doi. 10.1002/ange.201805038

By:

Kearney, John S. C.;
Graužinytė, Miglė;
Smith, Dean;
Sneed, Daniel;
Childs, Christian;
Hinton, Jasmine;
Park, Changyong;
Smith, Jesse S.;
Kim, Eunja;
Fitch, Samuel D. S.;
Hector, Andrew L.;
Pickard, Chris J.;
Flores‐Livas, José A.;
Salamat, Ashkan

Publication type:

Article

Density Functional Theory Calculations of 95Mo NMR Parameters in Solid-State Compounds.

Published in:

ChemPhysChem, 2009, v. 10, n. 18, p. 3320, doi. 10.1002/cphc.200900586

By:

Cuny, Jérôme;
Furet, Eric;
Gautier, Régis;
Le Pollès, Laurent;
Pickard, Chris J.;
d'Espinose de Lacaillerie, Jean-Baptiste

Publication type:

Article

Inorganic Double-Helix Structures of Unusually Simple Lithium-Phosphorus Species.

Published in:

Angewandte Chemie International Edition, 2012, v. 51, n. 33, p. 8330, doi. 10.1002/anie.201201843

By:

Ivanov, Alexander S.;
Morris, Andrew J.;
Bozhenko, Konstantin V.;
Pickard, Chris J.;
Boldyrev, Alexander I.

Publication type:

Article

Resolving the Different Silicon Clusters in Li12Si7 by 29Si and 6,7Li Solid-State NMR Spectroscopy.

Published in:

Angewandte Chemie International Edition, 2011, v. 50, n. 52, p. 12591, doi. 10.1002/anie.201105998

By:

Köster, Thomas K.-J.;
Salager, Elodie;
Morris, Andrew J.;
Key, Baris;
Seznec, Vincent;
Morcrette, Mathieu;
Pickard, Chris J.;
Grey, Clare P.

Publication type:

Article

Identifying aspirin polymorphs from combined DFT‐based crystal structure prediction and solid‐state NMR.

Published in:

Magnetic Resonance in Chemistry, 2020, v. 58, n. 11, p. 1018, doi. 10.1002/mrc.4987

By:

Mathew, Renny;
Uchman, Karolina A.;
Gkoura, Lydia;
Pickard, Chris J.;
Baias, Maria

Publication type:

Article

Quantum structural fluxion in superconducting lanthanum polyhydride.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-37295-1

By:

Wang, Hui;
Salzbrenner, Pascal T.;
Errea, Ion;
Peng, Feng;
Lu, Ziheng;
Liu, Hanyu;
Zhu, Li;
Pickard, Chris J.;
Yao, Yansun

Publication type:

Article

Hierarchically Structured Allotropes of Phosphorus from Data‐Driven Exploration.

Published in:

Angewandte Chemie International Edition, 2020, v. 59, n. 37, p. 15880, doi. 10.1002/anie.202005031

By:

Deringer, Volker L.;
Pickard, Chris J.;
Proserpio, Davide M.

Publication type:

Article

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

Published in:

Advanced Engineering Materials, 2015, v. 17, n. 2, p. 211, doi. 10.1002/adem.201400133

By:

Nicholls, Rebecca J.;
Ni, Na;
Lozano‐Perez, Sergio;
London, Andrew;
McComb, David W.;
Nellist, Peter D.;
Grovenor, Chris R.M.;
Pickard, Chris J.;
Yates, Jonathan R.

Publication type:

Article

Microscopic theory of colour in lutetium hydride.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-42983-z

By:

Kim, Sun-Woo;
Conway, Lewis J.;
Pickard, Chris J.;
Pascut, G. Lucian;
Monserrat, Bartomeu

Publication type:

Article

Search for ambient superconductivity in the Lu-N-H system.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-41005-2

By:

Ferreira, Pedro P.;
Conway, Lewis J.;
Cucciari, Alessio;
Di Cataldo, Simone;
Giannessi, Federico;
Kogler, Eva;
Eleno, Luiz T. F.;
Pickard, Chris J.;
Heil, Christoph;
Boeri, Lilia

Publication type:

Article

DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2279, doi. 10.1002/jcc.21028

By:

Cuny, Jerome;
Messaoudi, Sabri;
Alonzo, Veronique;
Furet, Eric;
Halet, Jean-François;
Le Fur, Eric;
Ashbrook, Sharon E.;
Pickard, Chris J.;
Gautier, Regis;
Le Polles, Laurent

Publication type:

Article

Aluminium at terapascal pressures.

Published in:

Nature Materials, 2010, v. 9, n. 8, p. 624, doi. 10.1038/nmat2796

By:

Pickard, Chris J.;
Needs, R. J.

Publication type:

Article

Highly compressed ammonia forms an ionic crystal.

Published in:

Nature Materials, 2008, v. 7, n. 10, p. 775, doi. 10.1038/nmat2261

By:

PICKARD, CHRIS J.;
NEEDS, R. J.

Publication type:

Article

Electrostatic force driven helium insertion into ammonia and water crystals under pressure.

Published in:

Communications Chemistry, 2019, v. 2, n. 1, p. N.PAG, doi. 10.1038/s42004-019-0204-6

By:

Bai, Yihong;
Liu, Zhen;
Botana, Jorge;
Yan, Dadong;
Lin, Hai-Qing;
Sun, Jian;
Pickard, Chris J.;
Needs, Richard J.;
Miao, Mao-Sheng

Publication type:

Article

Synthesis of sodium polyhydrides at high pressures.

Published in:

Nature Communications, 2016, v. 7, n. 7, p. 12267, doi. 10.1038/ncomms12267

By:

Struzhkin, Viktor V.;
Kim, Duck Young;
Stavrou, Elissaios;
Muramatsu, Takaki;
Mao, Ho-kwang;
Pickard, Chris J.;
Needs, Richard J.;
Prakapenka, Vitali B.;
Goncharov, Alexander F.

Publication type:

Article

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

Published in:

Nature Communications, 2015, v. 6, n. 7, p. 7794, doi. 10.1038/ncomms8794

By:

Drummond, N. D.;
Monserrat, Bartomeu;
Lloyd-Williams, Jonathan H.;
Ríos, P. López;
Pickard, Chris J.;
Needs, R. J.

Publication type:

Article

Quantum simulation of low-temperature metallic liquid hydrogen.

Published in:

Nature Communications, 2013, v. 4, n. 6, p. 2064, doi. 10.1038/ncomms3064

By:

Chen, Ji;
Li, Xin-Zheng;
Zhang, Qianfan;
Probert, Matthew I. J.;
Pickard, Chris J.;
Needs, Richard J.;
Michaelides, Angelos;
Wang, Enge

Publication type:

Article

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

Published in:

Angewandte Chemie, 2017, v. 129, n. 28, p. 8256, doi. 10.1002/ange.201703585

By:

Hart, Martin;
White, Edward R.;
Chen, Ji;
McGilvery, Catriona M.;
Pickard, Chris J.;
Michaelides, Angelos;
Sella, Andrea;
Shaffer, Milo S. P.;
Salzmann, Christoph G.

Publication type:

Article

Universal insertion of molecules in ionic compounds under pressure.

Published in:

National Science Review, 2024, v. 11, n. 1, p. 1, doi. 10.1093/nsr/nwae016

By:

Peng, Feng;
Ma, Yanming;
Pickard, Chris J;
Liu, Hanyu;
Miao, Maosheng

Publication type:

Article

Coexistence of plastic and partially diffusive phases in a helium-methane compound.

Published in:

National Science Review, 2020, v. 7, n. 10, p. 1540, doi. 10.1093/nsr/nwaa064

By:

Gao, Hao;
Liu, Cong;
Hermann, Andreas;
Needs, Richard J;
Pickard, Chris J;
Wang, Hui-Tian;
Xing, Dingyu;
Sun, Jian

Publication type:

Article

Superionic iron oxide–hydroxide in Earth's deep mantle.

Published in:

Nature Geoscience, 2021, v. 14, n. 3, p. 174, doi. 10.1038/s41561-021-00696-2

By:

Hou, Mingqiang;
He, Yu;
Jang, Bo Gyu;
Sun, Shichuan;
Zhuang, Yukai;
Deng, Liwei;
Tang, Ruilian;
Chen, Jiuhua;
Ke, Feng;
Meng, Yue;
Prakapenka, Vitali B.;
Chen, Bin;
Shim, Ji Hoon;
Liu, Jin;
Kim, Duck Young;
Hu, Qingyang;
Pickard, Chris J.;
Needs, Richard J.;
Mao, Ho-Kwang

Publication type:

Article

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

Published in:

Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-04618-6

By:

Engel, Edgar A.;
Anelli, Andrea;
Ceriotti, Michele;
Pickard, Chris J.;
Needs, Richard J.

Publication type:

Article

On the dynamical stability of copper-doped lead apatite.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01206-9

By:

Kim, Sun-Woo;
Wang, Kang;
Chen, Siyu;
Conway, Lewis J.;
Pascut, G. Lucian;
Errea, Ion;
Pickard, Chris J.;
Monserrat, Bartomeu

Publication type:

Article

The Structure of (SCN) x: A Study Using Molecular and Solid-State Density Functional Theory Calculations.

Published in:

Chemistry - A European Journal, 2009, v. 15, n. 11, p. 2687, doi. 10.1002/chem.200802075

By:

Früchtl, Herbert A.;
van Mourik, Tanja;
Pickard, Chris J.;
Woollins, J. Derek

Publication type:

Article

Prediction of Thermodynamically Stable Room‐Temperature Superconductors in Li─Na Hydrides Under High Pressure.

Published in:

Advanced Functional Materials, 2025, v. 35, n. 19, p. 1, doi. 10.1002/adfm.202418692

By:

An, Decheng;
Conway, Lewis. J.;
Duan, Defang;
Zhang, Zihan;
Jiang, Qiwen;
Song, Hao;
Huo, Zihao;
Pickard, Chris J.;
Cui, Tian

Publication type:

Article

From Slater to Mott physics by epitaxially engineering electronic correlations in oxide interfaces.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00563-z

By:

Lupo, Carla;
Sheridan, Evan;
Fertitta, Edoardo;
Dubbink, David;
Pickard, Chris J.;
Weber, Cedric

Publication type:

Article

Study of disorder in pulsed laser deposited double perovskite oxides by first-principle structure prediction.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00561-1

By:

Fertitta, Edoardo;
Das, Sujit;
Banerjee, Debalina;
Ebrahimi, Farbod;
Barraud, Clément;
Du, Kai;
Tian, He;
Pickard, Chris J.;
Weber, Cedric;
Ramesh, Ramamoorthy;
Littlewood, Peter;
Dubbink, David

Publication type:

Article

Revealing and exploiting hierarchical material structure through complex atomic networks.

Published in:

NPJ Computational Materials, 2017, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41524-017-0035-x

By:

Ahnert, Sebastian E.;
Grant, William P.;
Pickard, Chris J.

Publication type:

Article

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

Published in:

Angewandte Chemie International Edition, 2018, v. 57, n. 36, p. 11623, doi. 10.1002/anie.201805038

By:

Kearney, John S. C.;
Graužinytė, Miglė;
Smith, Dean;
Sneed, Daniel;
Childs, Christian;
Hinton, Jasmine;
Park, Changyong;
Smith, Jesse S.;
Kim, Eunja;
Fitch, Samuel D. S.;
Hector, Andrew L.;
Pickard, Chris J.;
Flores‐Livas, José A.;
Salamat, Ashkan

Publication type:

Article

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

Published in:

Angewandte Chemie International Edition, 2017, v. 56, n. 28, p. 8144, doi. 10.1002/anie.201703585

By:

Hart, Martin;
White, Edward R.;
Chen, Ji;
McGilvery, Catriona M.;
Pickard, Chris J.;
Michaelides, Angelos;
Sella, Andrea;
Shaffer, Milo S. P.;
Salzmann, Christoph G.

Publication type:

Article

High-pressure physics: Piling on the pressure.

Published in:

Nature, 2014, v. 511, n. 7509, p. 294, doi. 10.1038/511294a

By:

Pickard, Chris J.;
Needs, Richard J.

Publication type:

Article

Polyhydride CeH9 with an atomic-like hydrogen clathrate structure.

Published in:

Nature Communications, 2019, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41467-019-11330-6

By:

Li, Xin;
Huang, Xiaoli;
Zhou, Di;
Xie, Hui;
Zhuang, Quan;
Huang, Yanping;
Zhou, Qiang;
Liu, Bingbing;
Cui, Tian;
Duan, Defang;
Pickard, Chris J.

Publication type:

Article

Structure of phase III of solid hydrogen.

Published in:

Nature Physics, 2007, v. 3, n. 7, p. 473, doi. 10.1038/nphys625

By:

Pickard, Chris J.;
Needs, Richard J.

Publication type:

Article

The role of the interlayer state in the electronic structure of superconducting graphite intercalated compounds.

Published in:

2005

By:

Csányi, Gábor;
Littlewood, P. B.;
Nevidomskyy, Andriy H.;
Pickard, Chris J.;
Simons, B. D.

Publication type:

Letter