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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
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
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
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
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
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
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, 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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

Found: 38

Hierarchically Structured Allotropes of Phosphorus from Data‐Driven Exploration.

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

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

Quantum structural fluxion in superconducting lanthanum polyhydride.

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

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

Structure of phase III of solid hydrogen.

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

Universal insertion of molecules in ionic compounds under pressure.

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

Density Functional Theory Calculations of <sup>95</sup>Mo NMR Parameters in Solid-State Compounds.

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

Resolving the Different Silicon Clusters in Li<sub>12</sub>Si<sub>7</sub> by <sup>29</sup>Si and <sup>6,7</sup>Li Solid-State NMR Spectroscopy.

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

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

Microscopic theory of colour in lutetium hydride.

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

Polyhydride CeH<sub>9</sub> with an atomic-like hydrogen clathrate structure.

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

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

Synthesis of sodium polyhydrides at high pressures.

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

Quantum simulation of low-temperature metallic liquid hydrogen.

Hierarchically Structured Allotropes of Phosphorus from Data‐Driven Exploration.

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

On the dynamical stability of copper-doped lead apatite.

Aluminium at terapascal pressures.

Highly compressed ammonia forms an ionic crystal.

High-pressure physics: Piling on the pressure.

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

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

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

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

Revealing and exploiting hierarchical material structure through complex atomic networks.

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

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

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

Resolving the Different Silicon Clusters in Li<sub>12</sub>Si<sub>7</sub> by <sup>29</sup>Si and <sup>6,7</sup>Li Solid-State NMR Spectroscopy.