CSEC Publications 2020

CSEC Publications 2020

Title: Shock-Wave Study of the Metallization of Alkali Halides up to 400 GPa
Author(s): Ball, OB; Diamond, MR; Ali, SJ; Jeanloz, R; Eggert, JH; Collins, GW; McWilliams, RS
Edited by: Lane JMD; Germann TC; Armstrong MR; Wixom R; Damm D; Zaug J
Source: SHOCK COMPRESSION OF CONDENSED MATTER - 2019  Book Series: AIP Conference Proceedings  Volume: 2272  Article Number: 100001  DOI: 10.1063/12.0001093   Published: 2020  
Title: Polymorph evolution during crystal growth studied by 3D electron diffraction
Author(s): Broadhurst, ET; Xu, HY; Clabbers, MTB; Lightowler, M; Nudelman, F; Zou, XD; Parsons, S
Source: IUCRJ  Volume: 7  Pages: 5-9  DOI: 10.1107/S2052252519016105   Part: 1  Published: JAN 2020  
Title: High-pressure polymorphism in pyridine
Author(s): Giordano, N; Beavers, CM; Campbell, BJ; Eigner, V; Gregoryanz, E; Marshall, WG; Pena-Alvarez, M; Teat, SJ; Vennari, CE; Parsons, S
Source: IUCRJ  Volume: 7  Pages: 58-70  DOI: 10.1107/S2052252519015616   Part: 1  Published: JAN 2020  
Title: Conversion of a Defect Pyrochlore into a Double Perovskite via High-Pressure, High-Temperature Reduction of Te6+
Author(s): Romero, FD; Patino, MA; Haruta, M; Kurata, H; Attfield, JP; Shimakawa, Y
Source: INORGANIC CHEMISTRY  Volume: 59  Issue: 1  Pages: 343-349  DOI: 10.1021/acs.inorgchem.9b02472   Published: JAN 6 2020  
Title: Disorder and magnetic excitations in CaCrxFe2-xO4
Author(s): Songvilay, M; Petit, S; Koza, M; Rols, S; Suard, E; Skumryev, V; Martin, C; Damay, F
Source: PHYSICAL REVIEW B  Volume: 101  Issue: 1  Article Number: 014407  DOI: 10.1103/PhysRevB.101.014407   Published: JAN 8 2020  
Title: Pressure and Temperature Effects on Low-Density Mg3Ca(CO3)(4) Huntite Carbonate
Author(s): Santamaria-Perez, D; Otero-de-la-Roza, A; Ruiz-Fuertes, J; Chulia-Jordan, R; Marqueno, T; MacLeod, S; Popescu, C
Source: JOURNAL OF PHYSICAL CHEMISTRY C  Volume: 124  Issue: 1  Pages: 1077-1087  DOI: 10.1021/acs.jpcc.9b08952   Published: JAN 9 2020  
Title: Quadrupole arrangements and the ground state of solid hydrogen
Author(s): van de Bund, S; Ackland, GJ
Source: PHYSICAL REVIEW B  Volume: 101  Issue: 1  Article Number: 014103  DOI: 10.1103/PhysRevB.101.014103   Published: JAN 10 2020  
Title: Structural study of the pressure-induced metal-insulator transition in LiV2O4
Author(s): Browne, AJ; Pace, EJ; Garbarino, G; Attfield, JP
Source: PHYSICAL REVIEW MATERIALS  Volume: 4  Issue: 1  Article Number: 015002  DOI: 10.1103/PhysRevMaterials.4.015002   Published: JAN 21 2020  
Title: Single-Crystal X-Ray Diffraction Study of Pressure and Temperature-Induced Spin Trapping in a Bistable Iron(II) Hofmann Framework
Author(s): Turner, GF; Campbell, F; Moggach, SA; Parsons, S; Goeta, AE; Munoz, MC; Real, JA
Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION  Volume: 59  Issue: 8  Pages: 3106-3111  DOI: 10.1002/anie.201914360   Early Access Date: JAN 2020   Published: FEB 17 2020  
Title: Orbital molecules in vanadium oxide spinels
Author(s): Browne, AJ; Attfield, JP
Source: PHYSICAL REVIEW B  Volume: 101  Issue: 2  Article Number: 024112  DOI: 10.1103/PhysRevB.101.024112   Published: JAN 27 2020  
Title: Experimental and simulation study of the high-pressure behavior of squalane and poly-alpha-olefins
Author(s): Prentice, IJ; Liu, XJ; Nerushev, OA; Balakrishnan, S; Pulham, CR; Camp, PJ
Source: JOURNAL OF CHEMICAL PHYSICS  Volume: 152  Issue: 7  Article Number: 074504  DOI: 10.1063/1.5139723   Published: FEB 21 2020  
Title: High-pressure developments for resonant X-ray scattering experiments at 116
Author(s): Povedano, I; Bombardi, A; Porter, DG; Burt, M; Green, S; Kamenev, KV
Source: JOURNAL OF SYNCHROTRON RADIATION  Volume: 27  Pages: 351-359  DOI: 10.1107/S1600577519016308   Part: 2  Published: MAR 2020  
Title: Borates or phosphates? That is the question
Author(s): Contreras-Garcia, J; Izquierdo-Ruiz, F; Marques, M; Manjon, FJ
Source: ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES  Volume: 76  Pages: 197-205  DOI: 10.1107/S2053273319016826   Part: 2  Published: MAR 2020  
Title: Zirconium nitride catalysts surpass platinum for oxygen reduction
Author(s): Yuan, Y; Wang, JH; Adimi, S; Shen, HJ; Thomas, T; Ma, RG; Attfield, JP; Yang, MH
Source: NATURE MATERIALS  Volume: 19  Issue: 3  Pages: 282-+  DOI: 10.1038/s41563-019-0535-9   Published: MAR 2020  
Title: Intense Reactivity in Sulfur-Hydrogen Mixtures at High Pressure under X-ray Irradiation
Author(s): Pace, EJ; Coleman, AL; Husband, RJ; Hwang, H; Choi, J; Kim, T; Hwang, G; Chun, SH; Nam, D; Kim, S; Ball, OB; Liermann, HP; McMahon, MI; Lee, Y; McWilliams, RS
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS  Volume: 11  Issue: 5  Pages: 1828-1834  DOI: 10.1021/acs.jpclett.9b03797   Published: MAR 5 2020  
Title: Mechanical properties of tantalum carbide from high-pressure/high-temperature synthesis and first-principles calculations
Author(s): Sun, WG; Kuang, XY; Liang, H; Xia, XX; Zhang, ZG; Lu, C; Hermann, A
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS  Volume: 22  Issue: 9  Pages: 5018-5023  DOI: 10.1039/c9cp06819h   Published: MAR 7 2020  
Title: Compression experiments to 126 GPa and 2500 K and thermal equation of state of Fe3S: Implications for sulphur in the Earth's core
Author(s): Thompson, S; Komabayashi, T; Breton, H; Suehiro, S; Glazyrin, K; Pakhomova, A; Ohishi, Y
Source: EARTH AND PLANETARY SCIENCE LETTERS  Volume: 534  Article Number: 116080  DOI: 10.1016/j.epsl.2020.116080   Published: MAR 15 2020  
Title: Structures of solid hydrogen at 300 K
Author(s): Ackland, GJ; Loveday, JS
Source: PHYSICAL REVIEW B  Volume: 101  Issue: 9  Article Number: 094104  DOI: 10.1103/PhysRevB.101.094104   Published: MAR 18 2020  
Title: Pressure-induced inclusion of neon in the crystal structure of a molecular Cu-2(pacman) complex at 4.67 GPa
Author(s): Giordano, N; Beavers, CM; Kamenev, KV; Love, JB; Pankhurst, JR; Teat, SJ; Parsons, S
Source: CHEMICAL COMMUNICATIONS  Volume: 56  Issue: 23  Pages: 3449-3452  DOI: 10.1039/c9cc09884d   Published: MAR 21 2020  
Title: Spin-phonon coupling in monoclinic BiCrO3
Author(s): Araujo, BS; Arevalo-Lopez, AM; Santos, CC; Attfield, JP; Paschoal, CWA; Ayala, AP
Source: JOURNAL OF APPLIED PHYSICS  Volume: 127  Issue: 11  Article Number: 114102  DOI: 10.1063/1.5143347   Published: MAR 21 2020  
Title: Sequential Spin State Transition and Intermetallic Charge Transfer in PbCoO3
Author(s): Liu, ZH; Sakai, Y; Yang, JY; Li, WM; Liu, Y; Ye, XB; Qin, SJ; Chen, JM; Agrestini, S; Chen, K; Liao, SC; Haw, SC; Baudelet, F; Ishii, H; Nishikubo, T; Ishizaki, H; Yamamoto, T; Pan, Z; Fukuda, M; Ohashi, K; Matsuno, K; Machida, A; Watanuki, T; Kawaguchi, SI; Arevalo-Lopez, AM; Jin, CQ; Hu, ZW; Attfield, JP; Azuma, M; Long, YW
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY  Volume: 142  Issue: 12  Pages: 5731-5741  DOI: 10.1021/jacs.9b13508   Published: MAR 25 2020  
Title: Understanding the role of SilE in the production of metal nanoparticles by Morganella psychrotolerans using MicroScale Thermophoresis
Author(s): Pantidos, N; Horsfall, L
Source: NEW BIOTECHNOLOGY  Volume: 55  Pages: 1-4  DOI: 10.1016/j.nbt.2019.09.002   Published: MAR 25 2020  
Title: Mesoporous Ternary Nitrides of Earth-Abundant Metals as Oxygen Evolution Electrocatalyst
Author(s): Saad, A; Shen, HJ; Cheng, ZX; Arbi, R; Guo, BB; Hui, LS; Liang, KY; Liu, SQ; Attfield, JP; Turak, A; Wang, JC; Yang, MH
Source: NANO-MICRO LETTERS  Volume: 12  Issue: 1  Article Number: 79  DOI: 10.1007/s40820-020-0412-8   Published: MAR 26 2020  
Title: Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions
Author(s): Benjamin, H; Richardson, JG; Moggach, SA; Afanasjevs, S; Warren, L; Warren, MR; Allan, DR; Morrison, CA; Kamenev, KV; Robertson, N
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS  Volume: 22  Issue: 12  Pages: 6677-6689  DOI: 10.1039/c9cp06749c   Published: MAR 28 2020  
Title: Correlated N/O anion orders in melilite phosphors
Author(s): Kayser, P; Johnston, HE; Fang, MH; Keen, DA; Liu, RS; Attfield, JP
Source: JOURNAL OF SOLID STATE CHEMISTRY  Volume: 284  Article Number: 121198  DOI: 10.1016/j.jssc.2020.121198   Published: APR 2020  
Title: Site-selective doping of ordered charge states in magnetite
Author(s): Pachoud, E; Cumby, J; Perversi, G; Wright, JP; Attfield, JP
Source: NATURE COMMUNICATIONS  Volume: 11  Issue: 1  Article Number: 1671  DOI: 10.1038/s41467-020-15504-5   Published: APR 3 2020  
Title: Plastic and Superionic Helium Ammonia Compounds under High Pressure and High Temperature
Author(s): Liu, C; Gao, H; Hermann, A; Wang, Y; Miao, MS; Pickard, CJ; Needs, RJ; Wang, HT; Xing, DY; Sun, J
Source: PHYSICAL REVIEW X  Volume: 10  Issue: 2  Article Number: 021007  DOI: 10.1103/PhysRevX.10.021007   Published: APR 9 2020  
Title: Structural Ordering in Liquid Gallium under Extreme Conditions
Author(s): Drewitt, JWE; Turci, F; Heinen, BJ; Macleod, SG; Qin, F; Kleppe, AK; Lord, OT
Source: PHYSICAL REVIEW LETTERS  Volume: 124  Issue: 14  Article Number: 145501  DOI: 10.1103/PhysRevLett.124.145501   Published: APR 9 2020  
Title: Viscosity measurement from microscale convection at high pressure and temperature
Author(s): Bartlett, HB; Gomez-Perez, N; Hermes, M; McWilliams, RS
Source: PHYSICAL REVIEW B  Volume: 101  Issue: 14  Article Number: 144202  DOI: 10.1103/PhysRevB.101.144202   Published: APR 13 2020  
Title: Excited Electronic States in Total Isotropic Scattering from Molecules
Author(s): Zotev, N; Carrascosa, AM; Simmermacher, M; Kirrander, A
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION  Volume: 16  Issue: 4  Pages: 2594-2605  DOI: 10.1021/acs.jctc.9b00670   Published: APR 14 2020  
Title: Controlling Spin Switching with Anionic Supramolecular Frameworks
Author(s): Pfrunder, MC; Whittaker, JJ; Parsons, S; Moubaraki, B; Murray, KS; Moggach, SA; Sharma, N; Micallef, AS; Clegg, J; McMurtrie, JC
Source: CHEMISTRY OF MATERIALS  Volume: 32  Issue: 7  Pages: 3229-3234  DOI: 10.1021/acs.chemmater.0c00375   Published: APR 14 2020  
Title: Pressure-induced amorphization and existence of molecular and polymeric amorphous forms in dense SO2
Author(s): Zhang, HC; Toth, O; Liu, XD; Bini, R; Gregoryanz, E; Dalladay-Simpson, P; De Panfilis, S; Santoro, M; Gorelli, FA; Martonak, R
Source: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA  Volume: 117  Issue: 16  Pages: 8736-8742  DOI: 10.1073/pnas.1917749117   Published: APR 21 2020  
Title: Nucleation mechanism for hcp -> bcc phase transformation in shock-compressed Zr
Author(s): Zong, HX; He, P; Ding, XD; Ackland, GJ
Source: PHYSICAL REVIEW B  Volume: 101  Issue: 14  Article Number: 144105  DOI: 10.1103/PhysRevB.101.144105   Published: APR 22 2020  
Title: Experimental corroboration of the thermoelectric performance of Bi(2)PdO(4)oxide and Pb-doped derivatives
Author(s): Kayser, P; Serrano-Sanchez, F; Dura, OJ; Fauth, F; Alonso, JA
Source: JOURNAL OF MATERIALS CHEMISTRY C  Volume: 8  Issue: 16  Pages: 5509-5516  DOI: 10.1039/d0tc00818d   Published: APR 28 2020  
Title: The Microstructure and Electronic Properties of Yttrium Oxide Doped With Cerium: A Theoretical Insight
Author(s): Ju, M; Wang, JJ; Huang, J; Zhang, CZ; Jin, YY; Sun, WG; Li, SC; Chen, YH
Source: FRONTIERS IN CHEMISTRY  Volume: 8  Article Number: 338  DOI: 10.3389/fchem.2020.00338   Published: APR 28 2020  
Title: Observation of the molecular response to light upon photoexcitation
Author(s): Yong, HW; Zotev, N; Ruddock, JM; Stankus, B; Simmermacher, M; Carrascosa, AM; Du, WP; Goff, N; Chang, Y; Bellshaw, D; Liang, MN; Carbajo, S; Koglin, JE; Robinson, JS; Boutet, S; Minitti, MP; Kirrander, A; Weber, PM
Source: NATURE COMMUNICATIONS  Volume: 11  Issue: 1  DOI: 10.1038/s41467-020-15680-4   Published: MAY 1 2020  
Title: Everything you always wanted to know about metallic hydrogen but were afraid to ask
Author(s): Gregoryanz, E; Ji, C; Dalladay-Simpson, P; Li, B; Howie, RT; Mao, HK
Source: MATTER AND RADIATION AT EXTREMES  Volume: 5  Issue: 3  Article Number: 038101  DOI: 10.1063/5.0002104   Published: MAY 2020  
Title: Plastic and superionic phases in ammonia-water mixtures at high pressures and temperatures
Author(s): Robinson, VN; Hermann, A
Source: JOURNAL OF PHYSICS-CONDENSED MATTER  Volume: 32  Issue: 18  Article Number: 184004  DOI: 10.1088/1361-648X/ab68f7   Published: MAY 1 2020  
Title: Structural Chemistry and Magnetic Properties of the Hexagonal Double Perovskite Ba2CoOsO6
Author(s): Kayser, P; Orlandi, F; Avdeev, M; Zhang, ZM; Kimpton, JM; Kennedy, BJ
Source: INORGANIC CHEMISTRY  Volume: 59  Issue: 9  Pages: 6613-6622  DOI: 10.1021/acs.inorgchem.0c00761   Published: MAY 4 2020  
Title: Complex Hydrogen Substructure in Semimetallic RuH4
Author(s): Binns, J; He, Y; Donnelly, ME; Pena-Alvarez, M; Wang, M; Kim, DY; Gregoryanz, E; Dalladay-Simpson, P; Howie, RT
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS  Volume: 11  Issue: 9  Pages: 3390-3395  DOI: 10.1021/acs.jpclett.0c00688   Published: MAY 7 2020  
Title: The Volumetric Source Function: Looking Inside van der Waals Interactions
Author(s): Tantardini, C; Michalchuk, AAL; Samtsevich, A; Rota, C; Kvashnin, AG
Source: SCIENTIFIC REPORTS  Volume: 10  Issue: 1  Article Number: 7816  DOI: 10.1038/s41598-020-64261-4   Published: MAY 8 2020  
Title: On single-crystal neutron-diffraction in DACs: quantitative structure refinement of light elements on SNAP and TOPAZ
Author(s): Massani, B; Loveday, JS; Molaison, JJ; dos Santos, AM; Wang, XP; Daemen, LL; Haberl, B; Boehler, R; Guthrie, M
Source: HIGH PRESSURE RESEARCH  Volume: 40  Issue: 3  Pages: 339-357  DOI: 10.1080/08957959.2020.1767100   Early Access Date: MAY 2020   Published: JUL 2 2020  
Title: High-pressure structural systematics in samarium up to 222 GPa
Author(s): Finnegan, SE; Pace, EJ; Storm, CV; McMahon, MI; MacLeod, SG; Liermann, HP; Glazyrin, K
Source: PHYSICAL REVIEW B  Volume: 101  Issue: 17  Article Number: 174109  DOI: 10.1103/PhysRevB.101.174109   Published: MAY 15 2020  
Title: Properties and phase diagram of(2)H-2
Author(s): Pace, EJ; Liu, XD; Dalladay-Simpson, P; Binns, J; Pena-Alvarez, M; Attfield, JP; Howie, RT; Gregoryanz, E
Source: PHYSICAL REVIEW B  Volume: 101  Issue: 17  Article Number: 174511  DOI: 10.1103/PhysRevB.101.174511   Published: MAY 18 2020  
Title: Thermomechanical response of thickly tamped targets and diamond anvil cells under pulsed hard x-ray irradiation
Author(s): Meza-Galvez, J; Gomez-Perez, N; Marshall, AS; Coleman, AL; Appel, K; Liermann, HP; McMahon, MI; Konopkova, Z; McWilliams, RS
Source: JOURNAL OF APPLIED PHYSICS  Volume: 127  Issue: 19  Article Number: 195902  DOI: 10.1063/1.5141360   Published: MAY 21 2020  
Title: Vanadium 3d charge and orbital states in V2OPO4 probed by x-ray absorption spectroscopy
Author(s): Murota, K; Pachoud, E; Attfield, JP; Glaum, R; Sutarto, R; Takubo, K; Khomskii, DI; Mizokawa, T
Source: PHYSICAL REVIEW B  Volume: 101  Issue: 24  Article Number: 245106  DOI: 10.1103/PhysRevB.101.245106   Published: JUN 1 2020  
Title: Localization effects on the vibron shifts in helium-hydrogen mixtures
Author(s): Ramsey, SB; Pena-Alvarez, M; Ackland, GJ
Source: PHYSICAL REVIEW B  Volume: 101  Issue: 21  Article Number: 214306  DOI: 10.1103/PhysRevB.101.214306   Published: JUN 4 2020  
Title: Evolution of cation and spin orders in the double-double-double perovskite series CaxMn2-xFeReO6
Author(s): McNally, GM; Arevalo-Lopez, AM; Guillou, F; Manuel, P; Attfield, JP
Source: PHYSICAL REVIEW MATERIALS  Volume: 4  Issue: 6  Article Number: 064408  DOI: 10.1103/PhysRevMaterials.4.064408   Published: JUN 9 2020  
Title: Alloxan under pressure-squeezing an extremely dense molecular crystal structure
Author(s): Funnell, NP; Bull, CL; Ridley, CJ; Parsons, S; Tellam, JP
Source: CHEMICAL COMMUNICATIONS  Volume: 56  Issue: 47  Pages: 6428-6431  DOI: 10.1039/d0cc02418j   Published: JUN 14 2020  
Title: Counterintuitive effects of isotopic doping on the phase diagram of H-2-HD-D-2 molecular alloy
Author(s): Liu, XD; Dalladay-Simpson, P; Howie, RT; Zhang, HC; Xu, W; Binns, J; Ackland, GJ; Mao, HK; Gregoryanz, E
Source: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA  Volume: 117  Issue: 24  Pages: 13374-13378  DOI: 10.1073/pnas.2001128117   Published: JUN 16 2020  
Title: Squeezing Oil into Water under Pressure: Inverting the Hydrophobic Effect
Author(s): Pruteanu, CG; Robinson, VN; Ansari, N; Hassanali, A; Scandolo, S; Loveday, JS
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS  Volume: 11  Issue: 12  Pages: 4826-4833  DOI: 10.1021/acs.jpclett.0c01410   Published: JUN 18 2020  
Title: Electronic origin of negative thermal expansion in V2OPO4
Author(s): Pachoud, E; Cumby, J; Wright, J; Raguz, B; Glaum, R; Attfield, JP
Source: CHEMICAL COMMUNICATIONS  Volume: 56  Issue: 48  Pages: 6523-6526  DOI: 10.1039/d0cc01920h   Published: JUN 18 2020  
Title: The synthetic microbiology caucus: are synthetic biology standards applicable in everyday research practice?
Author(s): Tas, H; Amara, A; Cueva, ME; Bongaerts, N; Calvo-Villamanan, A; Hamadache, S; Vavitsas, K
Source: MICROBIAL BIOTECHNOLOGY  Volume: 13  Issue: 5  Pages: 1304-1308  DOI: 10.1111/1751-7915.13612   Early Access Date: JUN 2020   Published: SEP 2020  
Title: Charge correlation in V2OPO4 probed by hard x-ray photoemission spectroscopy
Author(s): Murota, K; Pachoud, E; Attfield, JP; Glaum, R; Yasuda, T; Ootsuki, D; Takagi, Y; Yasui, A; Khomskii, DI; Mizokawa, T
Source: PHYSICAL REVIEW B  Volume: 101  Issue: 23  Article Number: 235159  DOI: 10.1103/PhysRevB.101.235159   Published: JUN 24 2020  
Title: Thermodynamics of the system Fe-Si-O under high pressure and temperature and its implications for Earth's core
Author(s): Komabayashi, T
Source: PHYSICS AND CHEMISTRY OF MINERALS  Volume: 47  Issue: 7  Article Number: 32  DOI: 10.1007/s00269-020-01102-w   Published: JUL 3 2020  
Title: A Chichibabin's Hydrocarbon-Based Molecular Cage: The Impact of Structural Rigidity on Dynamics, Stability, and Electronic Properties
Author(s): Ni, Y; Gordillo-Gamez, F; Alvarez, MP; Nan, ZH; Li, ZT; Wu, SF; Han, Y; Casado, J; Wu, JS
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY  Volume: 142  Issue: 29  Pages: 12730-12742  DOI: 10.1021/jacs.0c04876   Published: JUL 22 2020  
Title: Synthetic biology approaches towards the recycling of metals from the environment
Author(s): Capeness, MJ; Horsfall, LE
Source: BIOCHEMICAL SOCIETY TRANSACTIONS  Volume: 48  Issue: 4  Pages: 1367-1378  DOI: 10.1042/BST20190837   Published: AUG 2020  
Title: MrPIXEL: automated execution of Pixel calculations via the Mercury interface
Author(s): Reeves, MG; Wood, PA; Parsons, S
Source: JOURNAL OF APPLIED CRYSTALLOGRAPHY  Volume: 53  Pages: 1154-1162  DOI: 10.1107/S1600576720008444   Part: 4  Published: AUG 2020  
Title: Charge disproportionation and interchange transitions in twelve-layer BaFeO3
Author(s): Tan, ZH; Romero, FD; Saito, T; Goto, M; Patino, MA; Koedtruad, A; Kosugi, Y; Chen, WT; Chuang, YC; Sheu, HS; Attfield, JP; Shimakawa, Y
Source: PHYSICAL REVIEW B  Volume: 102  Issue: 5  Article Number: 054404  DOI: 10.1103/PhysRevB.102.054404   Published: AUG 3 2020  
Title: Raman signal from a hindered hydrogen rotor
Author(s): Cooke, PIC; Magdau, IB; Pena-Alvarez, M; Afonina, V; Dalladay-Simpson, P; Liu, XD; Howie, RT; Gregoryanz, E; Ackland, GJ
Source: PHYSICAL REVIEW B  Volume: 102  Issue: 6  Article Number: 064102  DOI: 10.1103/PhysRevB.102.064102   Published: AUG 5 2020  
Title: The high-pressure, high-temperature phase diagram of cerium
Author(s): Munro, KA; Daisenberger, D; MacLeod, SG; McGuire, S; Loa, I; Popescu, C; Botella, P; Errandonea, D; McMahon, MI
Source: JOURNAL OF PHYSICS-CONDENSED MATTER  Volume: 32  Issue: 33  Article Number: 335401  DOI: 10.1088/1361-648X/ab7f02   Published: AUG 5 2020  
Title: Synthesis of Superconducting Cobalt Trihydride
Author(s): Pena-Alvarez, M; Li, B; Kelsall, LC; Binns, J; Dalladay-Simpson, P; Hermann, A; Howie, RT; Gregoryanz, E
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS  Volume: 11  Issue: 15  Pages: 6420-6425  DOI: 10.1021/acs.jpclett.0c01807   Published: AUG 6 2020  
Title: Quantum chemical topology and natural bond orbital analysis of M-O covalency in M(OC6H5)(4)(M = Ti, Zr, Hf, Ce, Th, Pa, U, Np)
Author(s): Berryman, VEJ; Shephard, JJ; Ochiai, T; Price, AN; Arnold, PL; Parsons, S; Kaltsoyannis, N
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS  Volume: 22  Issue: 29  Pages: 16804-16812  DOI: 10.1039/d0cp02947e   Published: AUG 7 2020  
Title: A Surface-Oxide-Rich Activation Layer on Ni2Mo3N for a Rapid and Durable Oxygen Evolution Reaction
Author(s): Yuan, Y; Adimi, S; Guo, XY; Thomas, T; Zhu, Y; Guo, HC; Priyanga, GS; Yoo, P; Wang, JC; Chen, J; Liao, PL; Attfield, JP; Yang, MH
Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION  Volume: 59  Issue: 41  Pages: 18036-18041  DOI: 10.1002/anie.202008116   Early Access Date: AUG 2020   Published: OCT 5 2020  
Title: Absolute crystal and magnetic chiralities in the langasite compound Ba3NbFe3Si2O14 determined by polarized neutron and x-ray scattering
Author(s): Qureshi, N; Bombardi, A; Picozzi, S; Barone, P; Lelievre-Berna, E; Xu, X; Stock, C; McMorrow, DF; Hearmon, A; Fabrizi, F; Radaelli, PG; Cheong, SW; Chapon, LC
Source: PHYSICAL REVIEW B  Volume: 102  Issue: 5  Article Number: 054417  DOI: 10.1103/PhysRevB.102.054417   Published: AUG 12 2020  
Title: Experimental and theoretical confirmation of an orthorhombic phase transition in niobium at high pressure and temperature
Author(s): Errandonea, D; Burakovsky, L; Preston, DL; MacLeod, SG; Santamaria-Perez, D; Chen, SP; Cynn, H; Simak, SI; McMahon, MI; Proctor, JE; Mezouar, M
Source: COMMUNICATIONS MATERIALS  Volume: 1  Issue: 1  Article Number: 60  DOI: 10.1038/s43246-020-00058-2   Published: AUG 13 2020  
Title: Quantitative Rotational to Librational Transition in Dense H-2 and D-2
Author(s): Pena-Alvarez, M; Afonina, V; Dalladay-Simpson, P; Liu, XD; Howie, RT; Cooke, PIC; Magdau, IB; Ackland, GJ; Gregoryanz, E
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS  Volume: 11  Issue: 16  Pages: 6626-6631  DOI: 10.1021/acs.jpclett.0c01736   Published: AUG 20 2020  
Title: Putting the Squeeze on Molecule-Based Magnets: Exploiting Pressure to Develop Magneto-Structural Correlations in Paramagnetic Coordination Compounds
Author(s): Etcheverry-Berrios, A; Parsons, S; Kamenev, KV; Probert, MR; Moggach, SA; Murrie, M; Brechin, EK
Source: MAGNETOCHEMISTRY  Volume: 6  Issue: 3  Article Number: 32  DOI: 10.3390/magnetochemistry6030032   Published: SEP 2020  
Title: Extreme Energetic Materials at Ultrahigh Pressures
Author(s): Mao, HK; Ji, C; Li, B; Liu, G; Gregoryanz, E
Source: ENGINEERING  Volume: 6  Issue: 9  Special Issue: SI  Pages: 976-980  DOI: 10.1016/j.eng.2020.07.010   Published: SEP 2020  
Title: Magnetic fluctuations and the spin-orbit interaction in Mott insulating CoO
Author(s): Sarte, PM; Wilson, SD; Attfield, JP; Stock, C
Source: JOURNAL OF PHYSICS-CONDENSED MATTER  Volume: 32  Issue: 37  Article Number: 374011  DOI: 10.1088/1361-648X/ab8498   Published: SEP 2 2020  
Title: Phase Stability of Natural Ni0.75Mg0.22Ca0.03CO3 Gaspeite Mineral at High Pressure and Temperature
Author(s): Chulia-Jordan, R; Santamaria-Perez, D; Otero-de-la-Roza, A; Ruiz-Fuertes, J; Marqueno, T; Gomis, O; MacLeod, S; Popescu, C
Source: JOURNAL OF PHYSICAL CHEMISTRY C  Volume: 124  Issue: 36  Pages: 19781-19792  DOI: 10.1021/acs.jpcc.0c04509   Published: SEP 10 2020  
Title: Structural phase transitions in yttrium up to 183 GPa
Author(s): Pace, EJ; Finnegan, SE; Storm, CV; Stevenson, M; McMahon, MI; MacLeod, SG; Plekhanov, E; Bonini, N; Weber, C
Source: PHYSICAL REVIEW B  Volume: 102  Issue: 9  Article Number: 094104  DOI: 10.1103/PhysRevB.102.094104   Published: SEP 16 2020  
Title: Efficient Luminescence from CsPbBr3 Nanoparticles Embedded in Cs4PbBr6
Author(s): Bao, Z; Tseng, YJ; You, WW; Zheng, W; Chen, XY; Mahlik, S; Lazarowska, A; Lesniewski, T; Grinberg, M; Ma, CG; Sun, WH; Zhou, WZ; Liu, RS; Attfield, JP
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS  Volume: 11  Issue: 18  Pages: 7637-7642  DOI: 10.1021/acs.jpclett.0c02321   Published: SEP 17 2020  
Title: YRuO3: A quantum weak ferromagnet
Author(s): Ji, KL; Paul, A; Solana-Madruga, E; Arevalo-Lopez, AM; Waghmare, UV; Attfield, JP
Source: PHYSICAL REVIEW MATERIALS  Volume: 4  Issue: 9  Article Number: 091402  DOI: 10.1103/PhysRevMaterials.4.091402   Published: SEP 21 2020  
Title: Studies of the 4d and 5d 6H perovskites Ba3BM2O9, B = Ti, Zn, Y; M = Ru, Os, and cubic BaB1/3Ru2/3O3 polymorphs stabilised under high pressure
Author(s): Injac, S; Solana-Madruga, E; Avdeev, M; Brand, HEA; Attfield, JP; Kennedy, BJ
Source: DALTON TRANSACTIONS  Volume: 49  Issue: 35  Pages: 12222-12233  DOI: 10.1039/d0dt02349c   Published: SEP 21 2020  
Title: Composition dependence of the superconducting properties of UTe2
Author(s): Cairns, LP; Stevens, CR; O'Neill, CD; Huxley, A
Source: JOURNAL OF PHYSICS-CONDENSED MATTER  Volume: 32  Issue: 41  Article Number: 415602  DOI: 10.1088/1361-648X/ab9c5d   Published: SEP 30 2020  
Title: Coexistence of plastic and partially diffusive phases in a helium-methane compound
Author(s): Gao, H; Liu, C; Hermann, A; Needs, RJ; Pickard, CJ; Wang, HT; Xing, DY; Sun, J
Source: NATIONAL SCIENCE REVIEW  Volume: 7  Issue: 10  Pages: 1540-1547  DOI: 10.1093/nsr/nwaa064   Published: OCT 2020  
Title: Subtle Structural Changes in LaFeO(3)at High Pressure
Author(s): Capone, M; Ridley, CJ; Funnell, NP; Guthrie, M; Bull, CL
Source: PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS  Volume: 258  Issue: 2  Article Number: 2000413  DOI: 10.1002/pssb.202000413   Early Access Date: OCT 2020   Published: FEB 2021  
Title: Understanding high pressure molecular hydrogen with a hierarchical machine-learned potential
Author(s): Zong, HX; Wiebe, H; Ackland, GJ
Source: NATURE COMMUNICATIONS  Volume: 11  Issue: 1  Article Number: 5014  DOI: 10.1038/s41467-020-18788-9   Published: OCT 6 2020  
Title: Magnetic ground state of La2LiMoO6: A comparison with other Mo5+ double perovskites
Author(s): Dragomir, M; Aczel, AA; Wiebe, CR; Lussier, JA; Dube, P; Greedan, JE
Source: PHYSICAL REVIEW MATERIALS  Volume: 4  Issue: 10  Article Number: 104406  DOI: 10.1103/PhysRevMaterials.4.104406   Published: OCT 12 2020  
Title: h-ErMnO3 absorbance, reflectivity, and emissivity in the terahertz to mid-infrared from 2 to 1700 K: Carrier screening, Frohlich resonance, small polarons, and bipolarons
Author(s): Massa, NE; del Campo, L; Holldack, K; Canizares, A; Phuoc, VT; Kayser, P; Alonso, JA
Source: PHYSICAL REVIEW B  Volume: 102  Issue: 13  Article Number: 134305  DOI: 10.1103/PhysRevB.102.134305   Published: OCT 12 2020  
Title: Changes of Fermi surface topology due to the rhombohedral distortion in SnTe
Author(s): O'Neill, CD; Clark, OJ; Keen, HDJ; Mazzola, F; Markovic, I; Sokolov, DA; Malekos, A; King, PDC; Hermann, A; Huxley, AD
Source: PHYSICAL REVIEW B  Volume: 102  Issue: 15  Article Number: 155132  DOI: 10.1103/PhysRevB.102.155132   Published: OCT 21 2020  
Title: Electrochemical deposition of a semiconducting gold dithiolene complex with NIR absorption
Author(s): Benjamin, H; Muller, ML; Afanasjevs, S; Kamenev, KV; Robertson, N
Source: DALTON TRANSACTIONS  Volume: 49  Issue: 39  Pages: 13786-13796  DOI: 10.1039/d0dt02174a   Published: OCT 21 2020  
Title: Recoverable high-energy compounds by reacting methane and nitrogen under high pressure
Author(s): Peng, F; Ma, YM; Hermann, A; Miao, MS
Source: PHYSICAL REVIEW MATERIALS  Volume: 4  Issue: 10  Article Number: 103610  DOI: 10.1103/PhysRevMaterials.4.103610   Published: OCT 22 2020  
Title: Unconventional magnetism in the high pressure 'all transition metal' double perovskite Mn2NiReO6
Author(s): Solana-Madruga, E; Alharbi, KN; Herz, M; Manuel, P; Attfield, JP
Source: CHEMICAL COMMUNICATIONS  Volume: 56  Issue: 83  Pages: 12574-12577  DOI: 10.1039/d0cc04756b   Published: OCT 25 2020  
Title: Second group of high-pressure high-temperature lanthanide polyhydride superconductors
Author(s): Sun, WG; Kuang, XY; Keen, HDJ; Lu, C; Hermann, A
Source: PHYSICAL REVIEW B  Volume: 102  Issue: 14  Article Number: 144524  DOI: 10.1103/PhysRevB.102.144524   Published: OCT 27 2020  
Title: The effect of permeability on the flow past permeable disks at low Reynolds numbers
Author(s): Cummins, C; Viola, IM; Mastropaolo, E; Nakayama, N
Source: PHYSICS OF FLUIDS  Volume: 32  Issue: 11  Article Number: 119901  DOI: 10.1063/5.0029189   Published: NOV 1 2020  
Title: Tuning of Structure Evolution and Electronic Properties through Palladium-Doped Boron Clusters: PdB16 as a Motif for Boron-Based Nanotubes
Author(s): Sun, WG; Kang, DL; Chen, BL; Kuang, XY; Ding, KW; Lu, C
Source: JOURNAL OF PHYSICAL CHEMISTRY A  Volume: 124  Issue: 44  Special Issue: SI  Pages: 9187-9193  DOI: 10.1021/acs.jpca.0c05197   Published: NOV 5 2020  
Title: Effects of uniaxial pressure on the spin ice Ho2Ti2O7
Author(s): Edberg, R; Bakke, IMB; Kondo, H; Sandberg, LO; Haubro, ML; Guthrie, M; Holmes, AT; Engqvist, J; Wildes, A; Matsuhira, K; Lefmann, K; Deen, PP; Mito, M; Henelius, P
Source: PHYSICAL REVIEW B  Volume: 102  Issue: 18  Article Number: 184408  DOI: 10.1103/PhysRevB.102.184408   Published: NOV 9 2020  
Title: Configurational Entropy Driven High-Pressure Behaviour of a Flexible Metal-Organic Framework
Author(s): Vervoorts, P; Keupp, J; Schneemann, A; Hobday, CL; Daisenberger, D; Fischer, RA; Schmid, R; Kieslich, G
Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION  Volume: 60  Issue: 2  Pages: 787-793  DOI: 10.1002/anie.202011004   Early Access Date: NOV 2020   Published: JAN 11 2021  
Title: Selective and Continuous Electrosynthesis of Hydrogen Peroxide on Nitrogen-doped Carbon Supported Nickel
Author(s): Shen, HJ; Pan, LH; Thomas, T; Wang, JC; Guo, XY; Zhu, Y; Luo, K; Du, SY; Guo, HC; Hutchings, GJ; Attfield, JP; Yang, MH
Source: CELL REPORTS PHYSICAL SCIENCE  Volume: 1  Issue: 11  Article Number: 100255  DOI: 10.1016/j.xcrp.2020.100255   Published: NOV 18 2020  
Title: Metastable and localized Ising magnetism in alpha-CoV2O6 magnetization plateaus
Author(s): Edwards, L; Lane, H; Wallington, F; Arevalo-Lopez, AM; Songvilay, M; Pachoud, E; Niedermayer, C; Tucker, G; Manuel, P; Paulsen, C; Lhotel, E; Attfield, JP; Giblin, SR; Stock, C
Source: PHYSICAL REVIEW B  Volume: 102  Issue: 19  Article Number: 195136  DOI: 10.1103/PhysRevB.102.195136   Published: NOV 20 2020  
Title: Role of particle size and surface functionalisation on the flexibility behaviour of switchable metal-organic framework DUT-8(Ni)
Author(s): Thompson, MJ; Hobday, CL; Senkovska, I; Bon, V; Ehrling, S; Maliuta, M; Kaskel, S; Duren, T
Source: JOURNAL OF MATERIALS CHEMISTRY A  Volume: 8  Issue: 43  Pages: 22703-22711  DOI: 10.1039/d0ta07775e   Published: NOV 21 2020  
Title: High-pressure sapphire capillary cell for synchrotron single-crystal X-ray diffraction measurements to 1500 bar
Author(s): McMonagle, CJ; Allan, DR; Warren, MR; Kamenev, KV; Turner, GF; Moggach, SA
Source: JOURNAL OF APPLIED CRYSTALLOGRAPHY  Volume: 53  Pages: 1519-1523  DOI: 10.1107/S1600576720013710   Part: 6  Published: DEC 1 2020  
Title: FeNi3-FeNi3N - a high-performance catalyst for overall water splitting
Author(s): Liang, SQ; Jing, MZ; Thomas, T; Liu, J; Guo, HC; Attfield, JP; Saad, A; Shen, HJ; Yang, MH
Source: SUSTAINABLE ENERGY & FUELS  Volume: 4  Issue: 12  Pages: 6245-6250  DOI: 10.1039/d0se01491e   Published: DEC 1 2020  
Title: Effect of High Pressure on the Crystal Structures of Polymorphs of L-Histidine
Author(s): Novelli, G; Maynard-Casely, HE; McIntyre, GJ; Warren, MR; Parsons, S
Source: CRYSTAL GROWTH & DESIGN  Volume: 20  Issue: 12  Pages: 7788-7804  DOI: 10.1021/acs.cgd.0c01085   Published: DEC 2 2020  
Title: Nuclear spin coupling crossover in dense molecular hydrogen
Author(s): Meier, T; Laniel, D; Pena-Alvarez, M; Trybel, F; Khandarkhaeva, S; Krupp, A; Jacobs, J; Dubrovinskaia, N; Dubrovinsky, L
Source: NATURE COMMUNICATIONS  Volume: 11  Issue: 1  Article Number: 6334  DOI: 10.1038/s41467-020-19927-y   Published: DEC 10 2020  
Title: Van Vleck excitons in Ca2RuO4
Author(s): Sarte, PM; Stock, C; Ortiz, BR; Hong, KH; Wilson, SD
Source: PHYSICAL REVIEW B  Volume: 102  Issue: 24  Article Number: 245119  DOI: 10.1103/PhysRevB.102.245119   Published: DEC 14 2020  
Title: Pressure-induced phase separation of miscible liquids: 1: 1 n-pentane/iso-pentane
Author(s): Liu, X; Pulham, CR
Source: CRYSTENGCOMM  Volume: 22  Issue: 47  Pages: 8251-8255  DOI: 10.1039/d0ce01335h   Published: DEC 21 2020  
Title: High-Pressure Neutron Powder Diffraction Study of epsilon-CL-20: A Gentler Way to Study Energetic Materials
Author(s): Konar, S; Hunter, S; Morrison, CA; Coster, PL; Maynard-Casely, HE; Richardson, JG; Marshall, WG; Kleppe, A; Parker, SF; Pulham, CR
Source: JOURNAL OF PHYSICAL CHEMISTRY C  Volume: 124  Issue: 51  Pages: 27985-27995  DOI: 10.1021/acs.jpcc.0c09967   Published: DEC 24 2020  
Title: Kitaev interactions in the Co honeycomb antiferromagnets Na3Co2SbO6 and Na2Co2TeO6
Author(s): Songvilay, M; Robert, J; Petit, S; Rodriguez-Rivera, JA; Ratcliff, WD; Damay, F; Baledent, V; Jimenez-Ruiz, M; Lejay, P; Pachoud, E; Hadj-Azzem, A; Simonet, V; Stock, C
Source: PHYSICAL REVIEW B  Volume: 102  Issue: 22  Article Number: 224429  DOI: 10.1103/PhysRevB.102.224429   Published: DEC 24 2020