Pubblicazioni Peer reviewed articles (46) Compression and information entropy of binary strings from the collision history of three hard balls Autori: Vedak, Matej; Ackland, Graeme J Pubblicato in: J.Phys communications, 2023, ISSN 2399-6528 Editore: iop DOI: 10.1088/2399-6528/acd2a3 H<sub>2</sub> Chemical Bond in a High-Pressure Crystalline Environment Autori: Miriam Marqués; Miriam Peña-Alvarez; Miguel Martínez-Canales; Graeme J. Ackland Pubblicato in: J Physical Chemistry C, 2023, ISSN 1932-7447 Editore: American Chemical Society DOI: 10.1021/acs.jpcc.3c02366 Pressure-Induced Synthesis and Properties of an H2S-H2Se-H2 Molecular Alloy. Autori: 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 Pubblicato in: Journal of Physical Chemistry Letters, Numero 12, 2021, Pagina/e 5738, ISSN 1948-7185 Editore: American Chemical Society DOI: 10.1021/acs.jpclett.1c01406 Detectability of core-level crossing and electronic topological transformations: The case of osmium Autori: Graeme Ackland; Gavin Woolman Pubblicato in: Physical Review B, Numero 106, 2022, Pagina/e 1081102, ISSN 2469-9950 Editore: APS DOI: 10.1103/physrevb.106.l081102 Raman signal from a hindered hydrogen rotor Autori: 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 Pubblicato in: Phys.Rev.B, Numero 102, 2020, Pagina/e 064102, ISSN 2469-9950 Editore: APS Enhancing the stability of the <i>ω</i> phase of zirconium alloys via local interlayer twists Autori: Hongjiang Li; Long Zhao; Hongxiang Zong; Xiangdong Ding; Turab Lookman; Jun Sun; Graeme J. Ackland Pubblicato in: Physical Review B., Numero 107, 2023, Pagina/e 184117, ISSN 2469-9950 Editore: APS DOI: 10.1103/physrevb.107.184117 The role of van der Waals and exchange interactions in high-pressure solid hydrogen Autori: Sam Azadi, Graeme J. Ackland Pubblicato in: Physical Chemistry Chemical Physics, Numero 19/32, 2017, Pagina/e 21829-21839, ISSN 1463-9076 Editore: Royal Society of Chemistry DOI: 10.1039/C7CP03729E Structural and electronic properties of the alkali metal incommensurate phases Autori: Gavin Woolman, Victor Naden Robinson, Miriam Marqués, Ingo Loa, Graeme J. Ackland, Andreas Hermann Pubblicato in: Physical Review Materials, Numero 2/5, 2018, ISSN 2475-9953 Editore: IoP DOI: 10.1103/physrevmaterials.2.053604 Quantum and isotope effects in lithium metal Autori: Graeme J. Ackland, Mihindra Dunuwille, Miguel Martinez-Canales, Ingo Loa, Rong Zhang, Stanislav Sinogeikin, Weizhao Cai, Shanti Deemyad Pubblicato in: Science, Numero 356/6344, 2017, Pagina/e 1254-1259, ISSN 0036-8075 Editore: American Association for the Advancement of Science DOI: 10.1126/science.aal4886 Infrared Peak Splitting from Phonon Localization in Solid Hydrogen Autori: Ioan B. Magdău, Graeme J. Ackland Pubblicato in: Physical Review Letters, Numero 118/14, 2017, ISSN 0031-9007 Editore: American Physical Society DOI: 10.1103/physrevlett.118.145701 Origin of the abnormal diffusion of transition metal atoms in rutile Autori: Linggang Zhu, Graeme Ackland, Qing-Miao Hu, Jian Zhou, Zhimei Sun Pubblicato in: Physical Review B, Numero 95/24, 2017, ISSN 2469-9950 Editore: APS DOI: 10.1103/physrevb.95.245201 Stacking Characteristics of Close Packed Materials Autori: Christian H. Loach, Graeme J. Ackland Pubblicato in: Physical Review Letters, Numero 119/20, 2017, ISSN 0031-9007 Editore: American Physical Society DOI: 10.1103/physrevlett.119.205701 Simple thermodynamic model for the hydrogen phase diagram Autori: Ioan B. Magdău, Miriam Marqués, Balint Borgulya, Graeme J. Ackland Pubblicato in: Physical Review B, Numero 95/9, 2017, ISSN 2469-9950 Editore: APS DOI: 10.1103/physrevb.95.094107 Formation of H 2 -rich iodine-hydrogen compounds at high pressure Autori: Jack Binns, Philip Dalladay-Simpson, Mengnan Wang, Graeme J. Ackland, Eugene Gregoryanz, Ross T. Howie Pubblicato in: Physical Review B, Numero 97/2, 2018, ISSN 2469-9950 Editore: APS DOI: 10.1103/physrevb.97.024111 monteswitch : A package for evaluating solid–solid free energy differences via lattice-switch Monte Carlo Autori: T.L. Underwood, G.J. Ackland Pubblicato in: Computer Physics Communications, Numero 215, 2017, Pagina/e 204-222, ISSN 0010-4655 Editore: Elsevier BV DOI: 10.1016/j.cpc.2017.02.011 Charge density wave in hydrogen at high pressure Autori: Ioan B. Magdău, Graeme J. Ackland Pubblicato in: Journal of Physics: Conference Series, Numero 950, 2017, Pagina/e 042058, ISSN 1742-6588 Editore: Institute of Physics DOI: 10.1088/1742-6596/950/4/042058 Theory of high pressure hydrogen, made simple Autori: Ioan B Magdău, Floris Balm, Graeme J Ackland Pubblicato in: Journal of Physics: Conference Series, Numero 950, 2017, Pagina/e 042059, ISSN 1742-6588 Editore: Institute of Physics DOI: 10.1088/1742-6596/950/4/042059 When immiscible becomes miscible—Methane in water at high pressures Autori: Ciprian G. Pruteanu, Graeme J. Ackland, Wilson C. K. Poon, John S. Loveday Pubblicato in: Science Advances, Numero 3/8, 2017, Pagina/e e1700240, ISSN 2375-2548 Editore: AAAS DOI: 10.1126/sciadv.1700240 Synthesis and stability of hydrogen selenide compounds at high pressure Autori: Edward J. Pace, Jack Binns, Miriam Peña Alvarez, Philip Dalladay-Simpson, Eugene Gregoryanz, Ross T. Howie Pubblicato in: The Journal of Chemical Physics, Numero 147/18, 2017, Pagina/e 184303, ISSN 0021-9606 Editore: American Institute of Physics DOI: 10.1063/1.5004242 Breaking Bonds and Forming Nanographene Diradicals with Pressure Autori: 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 Pubblicato in: Angewandte Chemie International Edition, Numero 56/51, 2017, Pagina/e 16212-16217, ISSN 1433-7851 Editore: John Wiley & Sons Ltd. DOI: 10.1002/anie.201708740 Mechanochemistry in [6]Cycloparaphenylene: A Combined Raman Spectroscopy and Density Functional Theory Study Autori: Lili Qiu, Miriam Peña-Alvarez, Valentín G. Baonza, Mercedes Taravillo, Juan Casado, Miklos Kertesz Pubblicato in: ChemPhysChem, 2018, ISSN 1439-4235 Editore: John Wiley & Sons Ltd. DOI: 10.1002/cphc.201800319 High pressure synthesis and stability of cobalt hydrides Autori: Mengnan Wang, Jack Binns, Mary-Ellen Donnelly, Miriam Peña-Alvarez, Philip Dalladay-Simpson, Ross T. Howie Pubblicato in: The Journal of Chemical Physics, Numero 148/14, 2018, Pagina/e 144310, ISSN 0021-9606 Editore: American Institute of Physics DOI: 10.1063/1.5026535 High-Pressure Chemistry and the Mechanochemical Polymerization of [5]-Cyclo- p -phenylene Autori: 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 Pubblicato in: Chemistry - A European Journal, Numero 23/65, 2017, Pagina/e 16593-16604, ISSN 0947-6539 Editore: John Wiley & Sons Ltd. DOI: 10.1002/chem.201703435 Structures of lithium-zinc compounds at high pressures Autori: Philip Dalladay-Simpson, Jack Binns, Mengnan Wang, Miriam Peña-Alvarez, Edward J. Pace, Eugene Gregoryanz, Xiao-Jia Chen, Ross Howie Pubblicato in: The Journal of Chemical Physics, Numero 149/2, 2018, Pagina/e 024306, ISSN 0021-9606 Editore: American Institute of Physics DOI: 10.1063/1.5035454 Hydrogenation Induced Carrier Mobility Polarity Reversal in Monolayer AlN Autori: Lijia Tong, Junjie He, Zheng Chen, Bin Wang, Hongxiang Zong, Graeme J. Ackland Pubblicato in: physica status solidi (RRL) - Rapid Research Letters, Numero 11/12, 2017, Pagina/e 1700260, ISSN 1862-6254 Editore: Wiley - VCH Verlag GmbH & CO. KGaA DOI: 10.1002/pssr.201700260 Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning Autori: Hongxiang Zong, Ghanshyam Pilania, Xiangdong Ding, Graeme J. Ackland, Turab Lookman Pubblicato in: npj Computational Materials, Numero 4/1, 2018, ISSN 2057-3960 Editore: Nature DOI: 10.1038/s41524-018-0103-x Icosahedral ( H 2 ) 13 supermolecule Autori: Graeme J. Ackland, Jack Binns, Ross Howie, Miguel Martinez-Canales Pubblicato in: Physical Review Materials, Numero 2/9, 2018, ISSN 2475-9953 Editore: American Physical Society DOI: 10.1103/physrevmaterials.2.093601 No experimental Fermi surface measurements have been reported or made on low-temperature martensitic lithium Autori: Miguel Martinez-Canales, Ingo Loa, Graeme J. Ackland Pubblicato in: Proceedings of the National Academy of Sciences, Numero 114/42, 2017, Pagina/e E8809-E8809, ISSN 0027-8424 Editore: National Academy of Sciences DOI: 10.1073/pnas.1713529114 Reactivity of Hydrogen-Helium and Hydrogen-Nitrogen Mixtures at High Pressures Autori: Robin Turnbull, Mary-Ellen Donnelly, Mengnan Wang, Miriam Peña-Alvarez, Cheng Ji, Philip Dalladay-Simpson, Ho-kwang Mao, Eugene Gregoryanz, Ross T. Howie Pubblicato in: Physical Review Letters, Numero 121/19, 2018, ISSN 0031-9007 Editore: American Physical Society DOI: 10.1103/physrevlett.121.195702 Unusually complex phase of dense nitrogen at extreme conditions Autori: Robin Turnbull, Michael Hanfland, Jack Binns, Miguel Martinez-Canales, Mungo Frost, Miriam Marqués, Ross T. Howie, Eugene Gregoryanz Pubblicato in: Nature Communications, Numero 9/1, 2018, ISSN 2041-1723 Editore: Nature Publishing Group DOI: 10.1038/s41467-018-07074-4 MIST: A simple and efficient molecular dynamics abstraction library for integrator development Autori: Iain Bethune, Ralf Banisch, Elena Breitmoser, Antonia B.K. Collis, Gordon Gibb, Gianpaolo Gobbo, Charles Matthews, Graeme J. Ackland, Benedict J. Leimkuhler Pubblicato in: Computer Physics Communications, Numero 236, 2019, Pagina/e 224-236, ISSN 0010-4655 Editore: 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 Autori: Hongxiang Zong, Yufei Luo, Xiangdong Ding, Turab Lookman, Graeme J. Ackland Pubblicato in: Acta Materialia, Numero 162, 2019, Pagina/e 126-135, ISSN 1359-6454 Editore: Elsevier BV DOI: 10.1016/j.actamat.2018.09.067 Structure and Metallicity of Phase V of Hydrogen Autori: Bartomeu Monserrat, Neil D. Drummond, Philip Dalladay-Simpson, Ross T. Howie, Pablo López Ríos, Eugene Gregoryanz, Chris J. Pickard, Richard J. Needs Pubblicato in: Physical Review Letters, Numero 120/25, 2018, ISSN 0031-9007 Editore: American Physical Society DOI: 10.1103/physrevlett.120.255701 Intensity of Raman modes as a temperature gauge in fluid hydrogen and deuterium Autori: Miriam Peña-Alvarez, Philip Dalladay-Simpson, Xiao-Di Liu, Veronika Afonina, Hui-Chao Zhang, Ross T. Howie, Eugene Gregoryanz Pubblicato in: Journal of Applied Physics, Numero 125/2, 2019, Pagina/e 025901, ISSN 0021-8979 Editore: American Institute of Physics DOI: 10.1063/1.5070113 Band gap closure, incommensurability and molecular dissociation of dense chlorine Autori: Philip Dalladay-Simpson, Jack Binns, Miriam Peña-Alvarez, Mary-Ellen Donnelly, Eran Greenberg, Vitali Prakapenka, Xiao-Jia Chen, Eugene Gregoryanz, Ross T. Howie Pubblicato in: Nature Communications, Numero 10/1, 2019, ISSN 2041-1723 Editore: 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 Autori: Martin Bäker, Joachim Rösler, Tatiana Hentrich, Graeme Ackland Pubblicato in: Modelling and Simulation in Materials Science and Engineering, Numero 26/1, 2018, Pagina/e 015005, ISSN 0965-0393 Editore: Institute of Physics Publishing DOI: 10.1088/1361-651x/aa9759 Direct Reaction between Copper and Nitrogen at High Pressures and Temperatures Autori: Jack Binns, Mary-Ellen Donnelly, Miriam Peña-Alvarez, Mengnan Wang, Eugene Gregoryanz, Andreas Hermann, Philip Dalladay-Simpson, Ross T. Howie Pubblicato in: The Journal of Physical Chemistry Letters, Numero 10/5, 2019, Pagina/e 1109-1114, ISSN 1948-7185 Editore: American Chemical Society DOI: 10.1021/acs.jpclett.9b00070 Appraisal of the realistic accuracy of molecular dynamics of high-pressure hydrogen Autori: Graeme J. Ackland, Ioan B. Magd��u Pubblicato in: Cogent Physics, Numero 2/1, 2015, ISSN 2331-1940 Editore: Taylor and Francis DOI: 10.1080/23311940.2015.1049477 On the chain-melted phase of matter Autori: Victor Naden Robinson, Hongxiang Zong, Graeme J. Ackland, Gavin Woolman, Andreas Hermann Pubblicato in: Proceedings of the National Academy of Sciences, Numero 116/21, 2019, Pagina/e 10297-10302, ISSN 0027-8424 Editore: National Academy of Sciences DOI: 10.1073/pnas.1900985116 Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides Autori: Miriam Peña-Alvarez; Jack Binns; Miriam Marqués; Mikhail A. Kuzovnikov; Philip Dalladay-Simpson; Chris J. Pickard; Graeme J. Ackland; Eugene Gregoryanz; Ross T. Howie Pubblicato in: The journal of physical chemistry letters, Numero 13, 2022, Pagina/e 8447, ISSN 1948-7185 Editore: American Chemical Society DOI: 10.1021/acs.jpclett.2c02157 Krypton and the Fundamental Flaw of the Lennard-Jones Potential Autori: Ciprian G. Pruteanu; John S. Loveday; Graeme J. Ackland; John E. Proctor Pubblicato in: J Phys Chem Letters, 2023, ISSN 1948-7185 Editore: American Chemical Society DOI: 10.1021/acs.jpclett.2c02004 Structures of solid hydrogen at 300 K Autori: Graeme J. Ackland; John Loveday Pubblicato in: Physical Review B ,, Numero 101, 2020, Pagina/e 094104, ISSN 2469-9950 Editore: APS DOI: 10.1103/physrevb.101.094104 Quantitative Rotational to Librational Transition in Dense H2 and D2. Autori: 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 Pubblicato in: Journal Chemical Physics Letters, Numero 7, 2019, ISSN 1948-7185 Editore: American Chemical Society DOI: 10.1021/acs.jpclett.0c01736 Properties and phase diagram of (H 2 S)2 H 2 Autori: Edward J. Pace; Xiao-Di Liu; Philip Dalladay-Simpson; Jack Binns; Miriam Peña-Alvarez; J. Paul Attfield; Ross T. Howie; Eugene Gregoryanz; Eugene Gregoryanz Pubblicato in: Phys Rev B, Numero 101, 2020, Pagina/e 174511, ISSN 2469-9950 Editore: APS DOI: 10.1103/physrevb.101.174511 Phase behavior of the quantum Lennard-Jones solid. Autori: Heather Wiebe; Tom L. Underwood; Graeme J. Ackland Pubblicato in: The Journal of Chemical Physics, Numero 153, 2020, Pagina/e 074502, ISSN 1932-7455 Editore: ACS DOI: 10.1063/5.0017973 Synthesis of Weaire-Phelan Barium Polyhydride. Autori: 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 Pubblicato in: Journal of Physical Chemistry Letters, Numero 12, 2020, Pagina/e 4910-4916, ISSN 1948-7185 Editore: American Chemical Society DOI: 10.1021/acs.jpclett.1c00826 Other (2) Non-existence of the s-f transition in structures of solid gadolinium at pressure Autori: Li, Qingchen; Ehteshami, Hossein; Munro, Keith; McMahon, Malcolm I; Ackland, Graeme J. Pubblicato in: Numero 1, 2021 Editore: arXiV DOI: 10.48550/arxiv.2007.10728 The raman signal of a hindered rotor Autori: 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. Pubblicato in: Numero 3, 2020 Editore: arXiV DOI: 10.48550/arxiv.2004.04449 È in corso la ricerca di dati su OpenAIRE... Si è verificato un errore durante la ricerca dei dati su OpenAIRE Nessun risultato disponibile
