Hydrogen at Extreme Conditions: Applying Theory to Experiment for creation, verification and understanding

Publicaciones

Compression and information entropy of binary strings from the collision history of three hard balls

Autores: Vedak, Matej; Ackland, Graeme J
Publicado en: J.Phys communications, 2023, ISSN 2399-6528
Editor: iop
DOI: 10.1088/2399-6528/acd2a3

H<sub>2</sub> Chemical Bond in a High-Pressure Crystalline Environment

Autores: Miriam Marqués; Miriam Peña-Alvarez; Miguel Martínez-Canales; Graeme J. Ackland
Publicado en: J Physical Chemistry C, 2023, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.3c02366

Pressure-Induced Synthesis and Properties of an H2S-H2Se-H2 Molecular Alloy.

Autores: Miriam Peña-Alvarez; Huixin Hu; Miriam Marqués; Peter Cooke; Mary-Ellen Donnelly; Jack Binns; Federico A. Gorelli; Eugene Gregoryanz; Philip Dalladay-Simpson; Graeme J. Ackland; Ross T. Howie
Publicado en: Journal of Physical Chemistry Letters, Edición 12, 2021, Página(s) 5738, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.1c01406

Detectability of core-level crossing and electronic topological transformations: The case of osmium

Autores: Graeme Ackland; Gavin Woolman
Publicado en: Physical Review B, Edición 106, 2022, Página(s) 1081102, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.106.l081102

Raman signal from a hindered hydrogen rotor

Autores: Peter Cooke; Ioan B. Magdău; Ioan B. Magdău; Miriam Peña-Alvarez; Veronika Afonina; Philip Dalladay-Simpson; Xiao-Di Liu; Ross T. Howie; Eugene Gregoryanz; Eugene Gregoryanz; Graeme J. Ackland
Publicado en: Phys.Rev.B, Edición 102, 2020, Página(s) 064102, ISSN 2469-9950
Editor: APS

Enhancing the stability of the <i>ω</i> phase of zirconium alloys via local interlayer twists

Autores: Hongjiang Li; Long Zhao; Hongxiang Zong; Xiangdong Ding; Turab Lookman; Jun Sun; Graeme J. Ackland
Publicado en: Physical Review B., Edición 107, 2023, Página(s) 184117, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.107.184117

The role of van der Waals and exchange interactions in high-pressure solid hydrogen

Autores: Sam Azadi, Graeme J. Ackland
Publicado en: Physical Chemistry Chemical Physics, Edición 19/32, 2017, Página(s) 21829-21839, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/C7CP03729E

Structural and electronic properties of the alkali metal incommensurate phases

Autores: Gavin Woolman, Victor Naden Robinson, Miriam Marqués, Ingo Loa, Graeme J. Ackland, Andreas Hermann
Publicado en: Physical Review Materials, Edición 2/5, 2018, ISSN 2475-9953
Editor: IoP
DOI: 10.1103/physrevmaterials.2.053604

Quantum and isotope effects in lithium metal

Autores: Graeme J. Ackland, Mihindra Dunuwille, Miguel Martinez-Canales, Ingo Loa, Rong Zhang, Stanislav Sinogeikin, Weizhao Cai, Shanti Deemyad
Publicado en: Science, Edición 356/6344, 2017, Página(s) 1254-1259, ISSN 0036-8075
Editor: American Association for the Advancement of Science
DOI: 10.1126/science.aal4886

Infrared Peak Splitting from Phonon Localization in Solid Hydrogen

Autores: Ioan B. Magdău, Graeme J. Ackland
Publicado en: Physical Review Letters, Edición 118/14, 2017, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/physrevlett.118.145701

Origin of the abnormal diffusion of transition metal atoms in rutile

Autores: Linggang Zhu, Graeme Ackland, Qing-Miao Hu, Jian Zhou, Zhimei Sun
Publicado en: Physical Review B, Edición 95/24, 2017, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.95.245201

Stacking Characteristics of Close Packed Materials

Autores: Christian H. Loach, Graeme J. Ackland
Publicado en: Physical Review Letters, Edición 119/20, 2017, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/physrevlett.119.205701

Simple thermodynamic model for the hydrogen phase diagram

Autores: Ioan B. Magdău, Miriam Marqués, Balint Borgulya, Graeme J. Ackland
Publicado en: Physical Review B, Edición 95/9, 2017, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.95.094107

Formation of H 2 -rich iodine-hydrogen compounds at high pressure

Autores: Jack Binns, Philip Dalladay-Simpson, Mengnan Wang, Graeme J. Ackland, Eugene Gregoryanz, Ross T. Howie
Publicado en: Physical Review B, Edición 97/2, 2018, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.97.024111

monteswitch : A package for evaluating solid–solid free energy differences via lattice-switch Monte Carlo

Autores: T.L. Underwood, G.J. Ackland
Publicado en: Computer Physics Communications, Edición 215, 2017, Página(s) 204-222, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2017.02.011

Charge density wave in hydrogen at high pressure

Autores: Ioan B. Magdău, Graeme J. Ackland
Publicado en: Journal of Physics: Conference Series, Edición 950, 2017, Página(s) 042058, ISSN 1742-6588
Editor: Institute of Physics
DOI: 10.1088/1742-6596/950/4/042058

Theory of high pressure hydrogen, made simple

Autores: Ioan B Magdău, Floris Balm, Graeme J Ackland
Publicado en: Journal of Physics: Conference Series, Edición 950, 2017, Página(s) 042059, ISSN 1742-6588
Editor: Institute of Physics
DOI: 10.1088/1742-6596/950/4/042059

When immiscible becomes miscible—Methane in water at high pressures

Autores: Ciprian G. Pruteanu, Graeme J. Ackland, Wilson C. K. Poon, John S. Loveday
Publicado en: Science Advances, Edición 3/8, 2017, Página(s) e1700240, ISSN 2375-2548
Editor: AAAS
DOI: 10.1126/sciadv.1700240

Synthesis and stability of hydrogen selenide compounds at high pressure

Autores: Edward J. Pace, Jack Binns, Miriam Peña Alvarez, Philip Dalladay-Simpson, Eugene Gregoryanz, Ross T. Howie
Publicado en: The Journal of Chemical Physics, Edición 147/18, 2017, Página(s) 184303, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5004242

Breaking Bonds and Forming Nanographene Diradicals with Pressure

Autores: Maude Desroches, Paula Mayorga Burrezo, Joël Boismenu-Lavoie, Miriam Peña Álvarez, Carlos J. Gómez-García, Jon M. Matxain, David Casanova, Jean-François Morin, Juan Casado
Publicado en: Angewandte Chemie International Edition, Edición 56/51, 2017, Página(s) 16212-16217, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/anie.201708740

Mechanochemistry in [6]Cycloparaphenylene: A Combined Raman Spectroscopy and Density Functional Theory Study

Autores: Lili Qiu, Miriam Peña-Alvarez, Valentín G. Baonza, Mercedes Taravillo, Juan Casado, Miklos Kertesz
Publicado en: ChemPhysChem, 2018, ISSN 1439-4235
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/cphc.201800319

High pressure synthesis and stability of cobalt hydrides

Autores: Mengnan Wang, Jack Binns, Mary-Ellen Donnelly, Miriam Peña-Alvarez, Philip Dalladay-Simpson, Ross T. Howie
Publicado en: The Journal of Chemical Physics, Edición 148/14, 2018, Página(s) 144310, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5026535

High-Pressure Chemistry and the Mechanochemical Polymerization of [5]-Cyclo- p -phenylene

Autores: Lili Qiu, Miriam Peña-Alvarez, Mercedes Taravillo, Paul J. Evans, Evan R. Darzi, Ramesh Jasti, P. Mayorga Burrezo, Juan T. López Navarrete, Valentín G. Baonza, Juan Casado, Miklos Kertesz
Publicado en: Chemistry - A European Journal, Edición 23/65, 2017, Página(s) 16593-16604, ISSN 0947-6539
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201703435

Structures of lithium-zinc compounds at high pressures

Autores: Philip Dalladay-Simpson, Jack Binns, Mengnan Wang, Miriam Peña-Alvarez, Edward J. Pace, Eugene Gregoryanz, Xiao-Jia Chen, Ross Howie
Publicado en: The Journal of Chemical Physics, Edición 149/2, 2018, Página(s) 024306, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5035454

Hydrogenation Induced Carrier Mobility Polarity Reversal in Monolayer AlN

Autores: Lijia Tong, Junjie He, Zheng Chen, Bin Wang, Hongxiang Zong, Graeme J. Ackland
Publicado en: physica status solidi (RRL) - Rapid Research Letters, Edición 11/12, 2017, Página(s) 1700260, ISSN 1862-6254
Editor: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/pssr.201700260

Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning

Autores: Hongxiang Zong, Ghanshyam Pilania, Xiangdong Ding, Graeme J. Ackland, Turab Lookman
Publicado en: npj Computational Materials, Edición 4/1, 2018, ISSN 2057-3960
Editor: Nature
DOI: 10.1038/s41524-018-0103-x

Icosahedral ( H 2 ) 13 supermolecule

Autores: Graeme J. Ackland, Jack Binns, Ross Howie, Miguel Martinez-Canales
Publicado en: Physical Review Materials, Edición 2/9, 2018, ISSN 2475-9953
Editor: American Physical Society
DOI: 10.1103/physrevmaterials.2.093601

No experimental Fermi surface measurements have been reported or made on low-temperature martensitic lithium

Autores: Miguel Martinez-Canales, Ingo Loa, Graeme J. Ackland
Publicado en: Proceedings of the National Academy of Sciences, Edición 114/42, 2017, Página(s) E8809-E8809, ISSN 0027-8424
Editor: National Academy of Sciences
DOI: 10.1073/pnas.1713529114

Reactivity of Hydrogen-Helium and Hydrogen-Nitrogen Mixtures at High Pressures

Autores: Robin Turnbull, Mary-Ellen Donnelly, Mengnan Wang, Miriam Peña-Alvarez, Cheng Ji, Philip Dalladay-Simpson, Ho-kwang Mao, Eugene Gregoryanz, Ross T. Howie
Publicado en: Physical Review Letters, Edición 121/19, 2018, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/physrevlett.121.195702

Unusually complex phase of dense nitrogen at extreme conditions

Autores: Robin Turnbull, Michael Hanfland, Jack Binns, Miguel Martinez-Canales, Mungo Frost, Miriam Marqués, Ross T. Howie, Eugene Gregoryanz
Publicado en: Nature Communications, Edición 9/1, 2018, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-018-07074-4

MIST: A simple and efficient molecular dynamics abstraction library for integrator development

Autores: Iain Bethune, Ralf Banisch, Elena Breitmoser, Antonia B.K. Collis, Gordon Gibb, Gianpaolo Gobbo, Charles Matthews, Graeme J. Ackland, Benedict J. Leimkuhler
Publicado en: Computer Physics Communications, Edición 236, 2019, Página(s) 224-236, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2018.10.006

hcp → ω phase transition mechanisms in shocked zirconium: A machine learning based atomic simulation study

Autores: Hongxiang Zong, Yufei Luo, Xiangdong Ding, Turab Lookman, Graeme J. Ackland
Publicado en: Acta Materialia, Edición 162, 2019, Página(s) 126-135, ISSN 1359-6454
Editor: Elsevier BV
DOI: 10.1016/j.actamat.2018.09.067

Structure and Metallicity of Phase V of Hydrogen

Autores: Bartomeu Monserrat, Neil D. Drummond, Philip Dalladay-Simpson, Ross T. Howie, Pablo López Ríos, Eugene Gregoryanz, Chris J. Pickard, Richard J. Needs
Publicado en: Physical Review Letters, Edición 120/25, 2018, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/physrevlett.120.255701

Intensity of Raman modes as a temperature gauge in fluid hydrogen and deuterium

Autores: Miriam Peña-Alvarez, Philip Dalladay-Simpson, Xiao-Di Liu, Veronika Afonina, Hui-Chao Zhang, Ross T. Howie, Eugene Gregoryanz
Publicado en: Journal of Applied Physics, Edición 125/2, 2019, Página(s) 025901, ISSN 0021-8979
Editor: American Institute of Physics
DOI: 10.1063/1.5070113

Band gap closure, incommensurability and molecular dissociation of dense chlorine

Autores: Philip Dalladay-Simpson, Jack Binns, Miriam Peña-Alvarez, Mary-Ellen Donnelly, Eran Greenberg, Vitali Prakapenka, Xiao-Jia Chen, Eugene Gregoryanz, Ross T. Howie
Publicado en: Nature Communications, Edición 10/1, 2019, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-019-09108-x

Influence of transition group elements on the stability of the δ - and η -phase in nickelbase alloys

Autores: Martin Bäker, Joachim Rösler, Tatiana Hentrich, Graeme Ackland
Publicado en: Modelling and Simulation in Materials Science and Engineering, Edición 26/1, 2018, Página(s) 015005, ISSN 0965-0393
Editor: Institute of Physics Publishing
DOI: 10.1088/1361-651x/aa9759

Direct Reaction between Copper and Nitrogen at High Pressures and Temperatures

Autores: Jack Binns, Mary-Ellen Donnelly, Miriam Peña-Alvarez, Mengnan Wang, Eugene Gregoryanz, Andreas Hermann, Philip Dalladay-Simpson, Ross T. Howie
Publicado en: The Journal of Physical Chemistry Letters, Edición 10/5, 2019, Página(s) 1109-1114, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.9b00070

Appraisal of the realistic accuracy of molecular dynamics of high-pressure hydrogen

Autores: Graeme J. Ackland, Ioan B. Magd��u
Publicado en: Cogent Physics, Edición 2/1, 2015, ISSN 2331-1940
Editor: Taylor and Francis
DOI: 10.1080/23311940.2015.1049477

On the chain-melted phase of matter

Autores: Victor Naden Robinson, Hongxiang Zong, Graeme J. Ackland, Gavin Woolman, Andreas Hermann
Publicado en: Proceedings of the National Academy of Sciences, Edición 116/21, 2019, Página(s) 10297-10302, ISSN 0027-8424
Editor: National Academy of Sciences
DOI: 10.1073/pnas.1900985116

Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides

Autores: Miriam Peña-Alvarez; Jack Binns; Miriam Marqués; Mikhail A. Kuzovnikov; Philip Dalladay-Simpson; Chris J. Pickard; Graeme J. Ackland; Eugene Gregoryanz; Ross T. Howie
Publicado en: The journal of physical chemistry letters, Edición 13, 2022, Página(s) 8447, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.2c02157

Krypton and the Fundamental Flaw of the Lennard-Jones Potential

Autores: Ciprian G. Pruteanu; John S. Loveday; Graeme J. Ackland; John E. Proctor
Publicado en: J Phys Chem Letters, 2023, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.2c02004

Structures of solid hydrogen at 300 K

Autores: Graeme J. Ackland; John Loveday
Publicado en: Physical Review B ,, Edición 101, 2020, Página(s) 094104, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.101.094104

Quantitative Rotational to Librational Transition in Dense H2 and D2.

Autores: Miriam Peña-Alvarez; Veronika Afonina; Philip Dalladay-Simpson; Xiao-Di Liu; Ross T. Howie; Peter Cooke; Ioan B. Magdău; Graeme J. Ackland; Eugene Gregoryanz; Eugene Gregoryanz
Publicado en: Journal Chemical Physics Letters, Edición 7, 2019, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.0c01736

Properties and phase diagram of (H 2 S)2 H 2

Autores: Edward J. Pace; Xiao-Di Liu; Philip Dalladay-Simpson; Jack Binns; Miriam Peña-Alvarez; J. Paul Attfield; Ross T. Howie; Eugene Gregoryanz; Eugene Gregoryanz
Publicado en: Phys Rev B, Edición 101, 2020, Página(s) 174511, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.101.174511

Phase behavior of the quantum Lennard-Jones solid.

Autores: Heather Wiebe; Tom L. Underwood; Graeme J. Ackland
Publicado en: The Journal of Chemical Physics, Edición 153, 2020, Página(s) 074502, ISSN 1932-7455
Editor: ACS
DOI: 10.1063/5.0017973

Synthesis of Weaire-Phelan Barium Polyhydride.

Autores: Miriam Peña-Alvarez; Jack Binns; Miguel Martinez-Canales; Bartomeu Monserrat; Graeme J. Ackland; Philip Dalladay-Simpson; Ross T. Howie; Chris J. Pickard; Chris J. Pickard; Eugene Gregoryanz
Publicado en: Journal of Physical Chemistry Letters, Edición 12, 2020, Página(s) 4910-4916, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.1c00826

Non-existence of the s-f transition in structures of solid gadolinium at pressure

Autores: Li, Qingchen; Ehteshami, Hossein; Munro, Keith; McMahon, Malcolm I; Ackland, Graeme J.
Publicado en: Edición 1, 2021
Editor: arXiV
DOI: 10.48550/arxiv.2007.10728

The raman signal of a hindered rotor

Autores: Cooke, Peter I. C.; Magdǎu, Ioan B.; Peña-Alvarez, Miriam; Afonina, Veronika; Dalladay-Simpson, Philip; Liu, Xiao-Di; Howie, Ross T.; Gregoryanz, Eugene; Ackland, Graeme J.
Publicado en: Edición 3, 2020
Editor: arXiV
DOI: 10.48550/arxiv.2004.04449

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