CSEC Publications 2021

CSEC Publications 2021

 

 

Title: Ionic Phases of Ammonia-Rich Hydrate at High Densities
Author(s): Xu, W; Robinson, VN; Zhang, X; Zhang, HC; Donnelly, ME; Dalladay-Simpson, P; Hermann, A; Liu, XD; Gregoryanz, E
Source: PHYSICAL REVIEW LETTERS  Volume: 126  Issue: 1  Article Number: 015702  DOI: 10.1103/PhysRevLett.126.015702   Published: JAN 6 2021  
Title: Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal
Author(s): Wang, Y; Wang, JJ; Hermann, A; Liu, C; Gao, H; Tosatti, E; Wang, HT; Xing, DY; Sun, J
Source: PHYSICAL REVIEW X  Volume: 11  Issue: 1  Article Number: 011006  DOI: 10.1103/PhysRevX.11.011006   Published: JAN 11 2021  
Title: Efficient photocatalytic hydrogen evolution over carbon supported antiperovskite cobalt zinc nitride
Author(s): Liu, SQ; Meng, XJ; Adimi, S; Guo, HC; Qi, WL; Attfield, JP; Yang, MH
Source: CHEMICAL ENGINEERING JOURNAL  Volume: 408  Article Number: 127307  DOI: 10.1016/j.cej.2020.127307   Early Access Date: JAN 2021   Published: MAR 15 2021  
Title: Phase stability and superconductivity of lead hydrides at high pressure
Author(s): Chen, BL; Conway, LJ; Sun, WG; Kuang, XY; Lu, C; Hermann, A
Source: PHYSICAL REVIEW B  Volume: 103  Issue: 3  Article Number: 035131  DOI: 10.1103/PhysRevB.103.035131   Published: JAN 19 2021  
Title: Mapping the cooperativity pathways in spin crossover complexes
Author(s): Reeves, MG; Tailleur, E; Wood, PA; Marchivie, M; Chastanet, G; Guionneau, P; Parsons, S
Source: CHEMICAL SCIENCE  Volume: 12  Issue: 3  Pages: 1007-1015  DOI: 10.1039/d0sc05819j   Published: JAN 21 2021  
Title: Preparation of iron(IV) nitridoferrate Ca4FeN4 through azide-mediated oxidation under high-pressure conditions
Author(s): Kloss, SD; Haffner, A; Manuel, P; Goto, M; Shimakawa, Y; Attfield, JP
Source: NATURE COMMUNICATIONS  Volume: 12  Issue: 1  Article Number: 571  DOI: 10.1038/s41467-020-20881-y   Published: JAN 25 2021  
Title: Suppression of isotopic polymorphism
Author(s): Funnell, NP; Allan, DR; Maloney, AGP; Smith, RI; Wilson, CJG; Parsons, S
Source: CRYSTENGCOMM  Volume: 23  Issue: 4  DOI: 10.1039/d0ce01636e   Published: JAN 28 2021  
Title: An experimental investigation of F, Cl and H2O mineral-melt partitioning in a reduced, model lunar system
Author(s): Potts, NJ; Bromiley, GD; Brooker, RA
Source: GEOCHIMICA ET COSMOCHIMICA ACTA  Volume: 294  Pages: 232-254  DOI: 10.1016/j.gca.2020.12.003   Published: FEB 1 2021  
Title: Titanium Nitride-Supported Platinum with Metal-Support Interaction for Boosting Photocatalytic H-2 Evolution of Indium Sulfide
Author(s): Liu, SQ; Qi, WL; Adimi, S; Guo, HC; Weng, B; Attfield, JP; Yang, MH
Source: ACS APPLIED MATERIALS & INTERFACES  Volume: 13  Issue: 6  Pages: 7238-7247  DOI: 10.1021/acsami.0c20919   Early Access Date: FEB 2021   Published: FEB 17 2021  
Title: Enhancing the Neel temperature in 3d/5d R2NiIrO6 double perovskites by reducing the R3+ ionic radii
Author(s): Kayser, P; Munoz, A; Martinez, JL; Fauth, F; Fernandez-Diaz, MT; Alonso, JA
Source: ACTA MATERIALIA  Volume: 207  Article Number: 116684  DOI: 10.1016/j.actamat.2021.116684   Early Access Date: FEB 2021   Published: APR 1 2021  
Title: Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping
Author(s): Michalchuk, AAL; Hemingway, J; Morrison, CA
Source: JOURNAL OF CHEMICAL PHYSICS  Volume: 154  Issue: 6  Article Number: 064105  DOI: 10.1063/5.0036927   Published: FEB 14 2021  
Title: Substitutional tuning of electronic phase separation in CaFe3O5
Author(s): Hong, KH; Solana-Madruga, E; Hakala, BV; Patino, MA; Manuel, P; Shimakawa, Y; Attfield, JP
Source: PHYSICAL REVIEW MATERIALS  Volume: 5  Issue: 2  Article Number: 024406  DOI: 10.1103/PhysRevMaterials.5.024406   Published: FEB 15 2021  
Title: Surface Functionalized Sensors for Humidity-Independent Gas Detection
Author(s): Qu, FD; Zhang, SD; Huang, CZ; Guo, XY; Zhu, Y; Thomas, T; Guo, HC; Attfield, JP; Yang, MH
Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION  Volume: 60  Issue: 12  Pages: 6561-6566  DOI: 10.1002/anie.202015856   Early Access Date: FEB 2021   Published: MAR 15 2021  
Title: Dynamic Covalent Properties of a Novel Indolo[3,2-b]carbazole Diradical
Author(s): Badia-Dominguez, I; Pena-Alvarez, M; Wang, DL; Guardiola, AP; Vida, Y; Gonzalez, SR; Navarrete, JLT; Jolin, VH; Garcia, JSC; Baonza, VG; Nash, R; Hartl, F; Li, HX; Delgado, MCR
Source: CHEMISTRY-A EUROPEAN JOURNAL  Volume: 27  Issue: 17  Pages: 5509-5520  DOI: 10.1002/chem.202005211   Early Access Date: FEB 2021   Published: MAR 22 2021  
Title: Hydrogen dances in the deep mantle
Author(s): Komabayashi, T
Source: NATURE GEOSCIENCE  Volume: 14  Issue: 3  Pages: 116-+  DOI: 10.1038/s41561-021-00704-5   Published: MAR 2021  
Title: High-Performance NaK2Li[Li3SiO4](4):Eu Green Phosphor for Backlighting Light-Emitting Diodes
Author(s): Fang, MH; Mariano, COM; Chen, KC; Lin, JC; Bao, Z; Mahlik, S; Lesniewski, T; Lu, KM; Lu, YR; Wu, YJ; Sheu, HS; Lee, JF; Hu, SF; Liu, RS; Attfield, JP
Source: CHEMISTRY OF MATERIALS  Volume: 33  Issue: 5  Pages: 1893-1899  DOI: 10.1021/acs.chemmater.1c00180   Early Access Date: MAR 2021   Published: MAR 9 2021  
Title: Anisotropy in thin film galfenol deposited on LiNbO3 as measured by MOKE
Author(s): Clark, C; Huxley, A; Czerski, D; Record, P
Source: JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS  Volume: 529  Article Number: 167799  DOI: 10.1016/j.jmmm.2021.167799   Early Access Date: MAR 2021   Published: JUL 1 2021  
Title: Interface engineering of mesoporous triphasic cobalt-copper phosphides as active electrocatalysts for overall water splitting
Author(s): Saad, A; Cheng, ZX; Shen, HJ; Guo, HC; Attfield, JP; Thomas, T; Yang, MH
Source: SUSTAINABLE ENERGY & FUELS  Volume: 5  Issue: 5  Pages: 1366-1373  DOI: 10.1039/d0se01745k   Published: MAR 7 2021  
Title: Complex magnetism in Ni3TeO6-type Co3TeO6 and high-pressure polymorphs of Mn3-xCoxTeO6 solid solutions
Author(s): Solana-Madruga, E; Aguilar-Maldonado, C; Ritter, C; Huve, M; Mentre, O; Attfield, JP; Arevalo-Lopez, AM
Source: CHEMICAL COMMUNICATIONS  Volume: 57  Issue: 20  Pages: 2511-2514  DOI: 10.1039/d0cc07487j   Published: MAR 11 2021  
Title: Structural flexibility in crystalline coordination polymers: a journey along the underlying free energy landscape
Author(s): Hobday, CL; Kieslich, G
Source: DALTON TRANSACTIONS  Volume: 50  Issue: 11  Pages: 3759-3768  DOI: 10.1039/d0dt04329j   Published: MAR 21 2021  
Title: X-ray Free Electron Laser-Induced Synthesis of epsilon-Iron Nitride at High Pressures
Author(s): Hwang, H; Kim, T; Cynn, H; Vogt, T; Husband, RJ; Appel, K; Baehtz, C; Ball, OB; Baron, MA; Briggs, R; Bykov, M; Bykova, E; Cerantola, V; Chantel, J; Coleman, AL; Dattlebaum, D; Dresselhaus-Marais, LE; Eggert, JH; Ehm, L; Evans, WJ; Fiquet, G; Frost, M; Glazyrin, K; Goncharov, AF; Jenei, Z; Kim, J; Konopkova, Z; Mainberger, J; Makita, M; Marquardt, H; McBride, EE; McHardy, JD; Merkel, S; Morard, G; O'Bannon, EF; Otzen, C; Pace, EJ; Pelka, A; Pepin, CM; Pigott, JS; Prakapenka, VB; Prescher, C; Redmer, R; Speziale, S; Spiekermann, G; Strohm, C; Sturtevant, BT; Velisavljevic, N; Wilke, M; Yoo, CS; Zastrau, U; Liermann, HP; McMahon, MI; McWilliams, RS; Lee, Y
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS  Volume: 12  Issue: 12  Pages: 3246-3252  DOI: 10.1021/acs.jpclett.1c00150   Early Access Date: MAR 2021   Published: APR 1 2021  
Title: High-Pressure Insertion of Dense H-2 into a Model Zeolite
Author(s): Xu, W; Liu, XD; Pena-Alvarez, M; Jiang, HC; Dalladay-Simpson, P; Coasne, B; Haines, J; Gregoryanz, E; Santoro, M
Source: JOURNAL OF PHYSICAL CHEMISTRY C  Volume: 125  Issue: 13  Pages: 7511-7517  DOI: 10.1021/acs.jpcc.1c02177   Early Access Date: MAR 2021   Published: APR 8 2021  
Title: Spin-phonon coupling in the incommensurate magnetic ordered phase of orthorhombic TmMnO3
Author(s): Araujo, BS; Arevalo-Lopez, AM; Santos, CC; Attfield, JP; Paschoal, CWA; Ayala, AP
Source: JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS  Volume: 154  Article Number: 110044  DOI: 10.1016/j.jpcs.2021.110044   Early Access Date: APR 2021   Published: JUL 2021  
Title: Co3Mo3N-An efficient multifunctional electrocatalyst
Author(s): Yuan, Y; Adimi, S; Thomas, T; Wang, JC; Guo, HC; Chen, J; Attfield, JP; DiSalvo, FJ; Yang, MH
Source: THE INNOVATION  Volume: 2  Issue: 2  Article Number: 100096  DOI: 10.1016/j.xinn.2021.100096   Early Access Date: APR 2021   Published: MAY 28 2021  
Title: Pressure-induced bcc-rhombohedral phase transition in vanadium metal
Author(s): Stevenson, MG; Pace, EJ; Storm, CV; Finnegan, SE; Garbarino, G; Wilson, CW; McGonegle, D; Macleod, SG; McMahon, MI
Source: PHYSICAL REVIEW B  Volume: 103  Issue: 13  Article Number: 134103  DOI: 10.1103/PhysRevB.103.134103   Published: APR 8 2021  
Title: The phase diagram of Ti-6Al-4V at high-pressures and high-temperatures
Author(s): MacLeod, SG; Errandonea, D; Cox, GA; Cynn, H; Daisenberger, D; Finnegan, SE; McMahon, MI; Munro, KA; Popescu, C; Storm, CV
Source: JOURNAL OF PHYSICS-CONDENSED MATTER  Volume: 33  Issue: 15  Article Number: 154001  DOI: 10.1088/1361-648X/abdffa   Published: APR 14 2021  
Title: High-pressure structural systematics in neodymium up to 302 GPa
Author(s): Finnegan, SE; Storm, CV; Pace, EJ; McMahon, MI; MacLeod, SG; Plekhanov, E; Bonini, N; Weber, C
Source: PHYSICAL REVIEW B  Volume: 103  Issue: 13  Article Number: 134117  DOI: 10.1103/PhysRevB.103.134117   Published: APR 21 2021  
Title: Cluster Spin Glass Formation in the Double Double Perovskite CaMnFeTaO6
Author(s): Kearins, P; Solana-Madruga, E; Ji, KL; Ritter, C; Attfield, JP
Source: JOURNAL OF PHYSICAL CHEMISTRY C  Volume: 125  Issue: 17  Special Issue: SI  Pages: 9550-9555  DOI: 10.1021/acs.jpcc.1c02172   Early Access Date: APR 2021   Published: MAY 6 2021  
Title: Determination of excited state molecular structures from time-resolved gas-phase X-ray scattering
Author(s): Yong, HW; Carrascosa, AM; Ma, LY; Stankus, B; Minitti, MP; Kirrander, A; Weber, PM
Source: FARADAY DISCUSSIONS  Volume: 228  Pages: 104-122  DOI: 10.1039/d0fd00118j   Published: MAY 1 2021  
Title: Mesoporous titanium niobium nitrides supported Pt nanoparticles for highly selective and sensitive formaldehyde sensing
Author(s): Huang, CZ; Adimi, S; Liu, DL; Guo, HC; Thomas, T; Attfield, JP; Ruan, SP; Qu, FD; Yang, MH
Source: JOURNAL OF MATERIALS CHEMISTRY A  Volume: 9  Issue: 35  Pages: 19840-19846  DOI: 10.1039/d1ta02433g   Early Access Date: MAY 2021   Published: SEP 21 2021  
Title: Novel experimental setup for megahertz X-ray diffraction in a diamond anvil cell at the High Energy Density instrument of the European X-ray Free-Electron Laser
Author(s): Liermann, HP; Konopkova, Z; Appel, K; Prescher, C; Schropp, A; Cerantola, V; Husband, RJ; McHardy, JD; McMahon, MI; McWilliams, RS; Pepin, CM; Mainberger, J; Roeper, M; Berghauser, A; Damker, H; Talkovski, P; Foese, M; Kujala, N; Ball, OB; Baron, MA; Briggs, R; Bykov, M; Bykova, E; Chantel, J; Coleman, AL; Cynn, H; Dattelbaum, D; Dresselhaus-Marais, LE; Eggert, JH; Ehm, L; Evans, WJ; Fiquet, G; Frost, M; Glazyrin, K; Goncharov, AF; Hwang, H; Jenei, Z; Kim, JY; Langenhorst, F; Lee, Y; Makita, M; Marquardt, H; McBride, EE; Merkel, S; Morard, G; O'Bannon, EF; Otzen, C; Pace, EJ; Pelka, A; Pigott, JS; Prakapenka, VB; Redmer, R; Sanchez-Valle, C; Schoelmerich, M; Speziale, S; Spiekermann, G; Sturtevant, BT; Toleikis, S; Velisavljevic, N; Wilke, M; Yoo, CS; Baehtz, C; Zastrau, U; Strohm, C
Source: JOURNAL OF SYNCHROTRON RADIATION  Volume: 28  Pages: 688-706  DOI: 10.1107/S1600577521002551   Part: 3  Published: MAY 2021  
Title: Dynamical ground state in the XY pyrochlore Yb2GaSbO7
Author(s): Sarte, PM; Cruz-Kan, K; Ortiz, BR; Hong, KH; Bordelon, MM; Reig-i-Plessis, D; Lee, M; Choi, ES; Stone, MB; Calder, S; Pajerowski, DM; Mangin-Thro, L; Qiu, Y; Attfield, JP; Wilson, SD; Stock, C; Zhou, HD; Hallas, AM; Paddison, JAM; Aczel, AA; Wiebe, CR
Source: NPJ QUANTUM MATERIALS  Volume: 6  Issue: 1  Article Number: 42  DOI: 10.1038/s41535-021-00343-4   Published: MAY 5 2021  
Title: High-temperature phase transitions in dense germanium
Author(s): Kelsall, LC; Pena-Alvarez, M; Martinez-Canales, M; Binns, J; Pickard, CJ; Dalladay-Simpson, P; Howie, RT; Gregoryanz, E
Source: JOURNAL OF CHEMICAL PHYSICS  Volume: 154  Issue: 17  Article Number: 174702  DOI: 10.1063/5.0047359   Published: MAY 7 2021  
Title: Rules of formation of H-C-N-O compounds at high pressure and the fates of planetary ices
Author(s): Conway, LJ; Pickard, CJ; Hermann, A
Source: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA  Volume: 118  Issue: 19  Article Number: e2026360118  DOI: 10.1073/pnas.2026360118   Published: MAY 11 2021  
Title: Ultrafast X-ray scattering offers a structural view of excited-state charge transfer
Author(s): Yong, HW; Xu, X; Ruddock, JM; Stankus, B; Carrascosa, AM; Zotev, N; Bellshaw, D; Du, WP; Goff, N; Chang, Y; Boutet, S; Carbajo, S; Koglin, JE; Liang, MN; Robinson, JS; Kirrander, A; Minitti, MP; Weber, PM
Source: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA  Volume: 118  Issue: 19  Article Number: e2021714118  DOI: 10.1073/pnas.2021714118   Published: MAY 11 2021  
Title: Field-Induced Modulated State in the Ferromagnet PrPtAl
Author(s): O'Neill, CD; Abdul-Jabbar, G; Wermeille, D; Bourges, P; Kruger, F; Huxley, AD
Source: PHYSICAL REVIEW LETTERS  Volume: 126  Issue: 19  Article Number: 197203  DOI: 10.1103/PhysRevLett.126.197203   Published: MAY 13 2021  
Title: Free electron to electride transition in dense liquid potassium
Author(s): Zong, HX; Robinson, VN; Hermann, A; Zhao, L; Scandolo, S; Ding, XD; Ackland, GJ
Source: NATURE PHYSICS  Volume: 17  Issue: 8  Pages: 955-+  DOI: 10.1038/s41567-021-01244-w   Early Access Date: MAY 2021   Published: AUG 2021  
Title: Synthesis of Weaire-Phelan Barium Polyhydride
Author(s): Pena-Alvarez, M; Binns, J; Martinez-Canales, M; Monserrat, B; Ackland, GJ; Dalladay-Simpson, P; Howie, RT; Pickard, CJ; Gregoryanz, E
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS  Volume: 12  Issue: 20  Pages: 4910-4916  DOI: 10.1021/acs.jpclett.1c00826   Early Access Date: MAY 2021   Published: MAY 27 2021  
Title: Ferrimagnetism and spin reorientation in the high-pressure double double perovskites CaMnCrSbO6 and CaMnFeSbO6
Author(s): Solana-Madruga, E; Kearins, PS; Alharbi, KN; Lennon, CT; Ritter, C; Attfield, JP
Source: PHYSICAL REVIEW MATERIALS  Volume: 5  Issue: 5  Article Number: 054412  DOI: 10.1103/PhysRevMaterials.5.054412   Published: MAY 21 2021  
Title: Structure and nature of ice XIX
Author(s): Salzmann, CG; Loveday, JS; Rosu-Finsen, A; Bull, CL
Source: NATURE COMMUNICATIONS  Volume: 12  Issue: 1  Article Number: 3162  DOI: 10.1038/s41467-021-23399-z   Published: MAY 26 2021  
Title: Supporting nickel on vanadium nitride for comparable hydrogen evolution performance to platinum in alkaline solution
Author(s): Shen, HJ; Liang, SQ; Adimi, S; Guo, XY; Zhu, Y; Guo, HC; Thomas, T; Attfield, JP; Yang, MH
Source: JOURNAL OF MATERIALS CHEMISTRY A  Volume: 9  Issue: 35  Pages: 19669-19674  DOI: 10.1039/d1ta02760c   Early Access Date: MAY 2021   Published: SEP 21 2021  
Title: Ammonium fluoride's analogy to ice: Possibilities and limitations
Author(s): Conway, LJ; Brown, K; Loveday, JS; Hermann, A
Source: JOURNAL OF CHEMICAL PHYSICS  Volume: 154  Issue: 20  Article Number: 204501  DOI: 10.1063/5.0048516   Published: MAY 28 2021  
Title: Phase Relations of Earth's Core-Forming Materials
Author(s): Komabayashi, T
Source: CRYSTALS  Volume: 11  Issue: 6  Article Number: 581  DOI: 10.3390/cryst11060581   Published: JUN 2021  
Title: First principles study of dense and metallic nitric sulfur hydrides
Author(s): Li, XF; Lowe, A; Conway, L; Miao, MS; Hermann, A
Source: COMMUNICATIONS CHEMISTRY  Volume: 4  Issue: 1  Article Number: 83  DOI: 10.1038/s42004-021-00517-y   Published: JUN 4 2021  
Title: X-ray free electron laser heating of water and gold at high static pressure
Author(s): Husband, RJ; McWilliams, RS; Pace, EJ; Coleman, AL; Hwang, H; Choi, J; Kim, T; Hwang, GC; Ball, OB; Chun, SH; Nam, D; Kim, S; Cynn, H; Prakapenka, VB; Shim, SH; Toleikis, S; McMahon, MI; Lee, Y; Liermann, HP
Source: COMMUNICATIONS MATERIALS  Volume: 2  Issue: 1  Article Number: 61  DOI: 10.1038/s43246-021-00158-7   Published: JUN 10 2021  
Title: Absence of moment fragmentation in the mixed B-site pyrochlore Nd2GaSbO7
Author(s): Gomez, SJ; Sarte, PM; Zelensky, M; Hallas, AM; Gonzalez, BA; Hong, KH; Pace, EJ; Calder, S; Stone, MB; Su, Y; Feng, E; Le, MD; Stock, C; Attfield, JP; Wilson, SD; Wiebe, CR; Aczel, AA
Source: PHYSICAL REVIEW B  Volume: 103  Issue: 21  Article Number: 214419  DOI: 10.1103/PhysRevB.103.214419   Published: JUN 10 2021  
Title: Pressure-Induced Synthesis and Properties of an H2S-H2Se-H-2 Molecular Alloy
Author(s): Pena-Alvarez, M; Hu, HX; Marques, M; Cooke, PIC; Donnelly, ME; Binns, J; Gorelli, FA; Gregoryanz, E; Dalladay-Simpson, P; Ackland, GJ; Howie, RT
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS  Volume: 12  Issue: 24  Pages: 5738-5743  DOI: 10.1021/acs.jpclett.1c01406   Early Access Date: JUN 2021   Published: JUN 24 2021  
Title: Magnetic ordering in the Ising antiferromagnetic pyrochlore Nd2ScNbO7
Author(s): Mauws, C; Hiebert, N; Rutherford, ML; Zhou, HD; Huang, Q; Stone, MB; Butch, NP; Su, Y; Choi, ES; Yamani, Z; Wiebe, CR
Source: JOURNAL OF PHYSICS-CONDENSED MATTER  Volume: 33  Issue: 24  Article Number: 245802  DOI: 10.1088/1361-648X/abf594   Published: JUN 16 2021  
Title: Potential room-temperature multiferroicity in cupric oxide under high pressure
Author(s): Lafargue-Dit-Hauret, W; Braithwaite, D; Huxley, AD; Kimura, T; Saul, A; Rocquefelte, X
Source: PHYSICAL REVIEW B  Volume: 103  Issue: 21  Article Number: 214432  DOI: 10.1103/PhysRevB.103.214432   Published: JUN 21 2021  
Title: Behavior of rubidium at over eightfold static compression
Author(s): Storm, CV; McHardy, JD; Finnegan, SE; Pace, EJ; Stevenson, MG; Duff, MJ; MacLeod, SG; McMahon, MI
Source: PHYSICAL REVIEW B  Volume: 103  Issue: 22  Article Number: 224103  DOI: 10.1103/PhysRevB.103.224103   Published: JUN 21 2021  
Title: High-pressure reversibility in a plastically flexible coordination polymer crystal
Author(s): Liu, XJ; Michalchuk, AAL; Bhattacharya, B; Yasuda, N; Emmerling, F; Pulham, CR
Source: NATURE COMMUNICATIONS  Volume: 12  Issue: 1  Article Number: 3871  DOI: 10.1038/s41467-021-24165-x   Published: JUN 23 2021  
Title: Tuning the optical bandgap and piezoresistance in iridium-based molecular semiconductors through ligand modification
Author(s): Barker, SE; Benjamin, H; Morrison, CA; Afanasjevs, S; Nichol, GS; Moggach, S; Kamenev, K; Robertson, N
Source: MATERIALS ADVANCES  Volume: 2  Issue: 15  Pages: 5135-5143  DOI: 10.1039/d1ma00416f   Early Access Date: JUN 2021   Published: AUG 7 2021  
Title: Two-dimensional ferromagnetic spin-orbital excitations in honeycomb VI3
Author(s): Lane, H; Pachoud, E; Rodriguez-Rivera, JA; Songvilay, M; Xu, G; Gehring, PM; Attfield, JP; Ewings, RA; Stock, C
Source: PHYSICAL REVIEW B  Volume: 104  Issue: 2  Article Number: L020411  DOI: 10.1103/PhysRevB.104.L020411   Published: JUL 20 2021  
Title: High-Pressure Structural Evolution of Disordered Polymeric CS2
Author(s): Yan, JW; Toth, O; Xu, W; Liu, XD; Gregoryanz, E; Dalladay-Simpson, P; Qi, ZM; Xie, SY; Gorelli, F; Martonak, R; Santoro, M
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS  Volume: 12  Issue: 30  Pages: 7229-7235  DOI: 10.1021/acs.jpclett.1c01762   Early Access Date: JUL 2021   Published: AUG 5 2021  
Title: Mn3MnNb2O9: high-pressure triple perovskite with 1: 2 B-site order and modulated spins
Author(s): Solana-Madruga, E; Ritter, C; Aguilar-Maldonado, C; Mentre, O; Attfield, JP; Arevalo-Lopez, AM
Source: CHEMICAL COMMUNICATIONS  Volume: 57  Issue: 68  Pages: 8441-8444  DOI: 10.1039/d1cc02782d   Early Access Date: JUL 2021   Published: SEP 4 2021  
Title: Structural Markers of the Frenkel Line in the Proximity of Widom Lines
Author(s): Pruteanu, CG; Proctor, JE; Alderman, OLG; Loveday, JS
Source: JOURNAL OF PHYSICAL CHEMISTRY B  Volume: 125  Issue: 31  Pages: 8902-8906  DOI: 10.1021/acs.jpcb.1c04690   Early Access Date: JUL 2021   Published: AUG 12 2021  
Title: Formation and ordering of orbital molecules in AV(2)O(4) spinels
Author(s): Browne, AJ; Attfield, JP
Source: ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES  Meeting Abstract: MS-38-3  Volume: 77  Pages: C271-C271  Supplement: S  Published: AUG 2021  
Title: Crystal and magnetic structures of the high pressure RMnMnTaO6 double perovskites
Author(s): Ji, KL; Moyo, G; Attfield, JP
Source: ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES  Meeting Abstract: MS-61-3  Volume: 77  Pages: C404-C404  Supplement: S  Published: AUG 2021  
Title: Complex A-site magnetism in quadruple perovskite materials
Author(s): Patino, MA; Romero, FD; Goto, M; Saito, T; Orlandi, F; Manuel, P; Szabo, A; Attfield, P; Shimakawa, Y
Source: ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES  Meeting Abstract: MS-18a-2  Volume: 77  Pages: C151-C151  Supplement: S  Published: AUG 2021  
Title: P-V-T measurements of Fe3C to 117 GPa and 2100 K: Implications for stability of Fe3C phase at core conditions
Author(s): McGuire, C; Komabayashi, T; Thompson, S; Bromiley, G; Ishii, T; Greenberg, E; Prakapenka, VB
Source: AMERICAN MINERALOGIST  Volume: 106  Issue: 8  Pages: 1349-1359  DOI: 10.2138/am-2021-7581   Published: AUG 2021  
Title: DynDen: Assessing convergence of molecular dynamics simulations of interfaces
Author(s): Degiacomi, MT; Tian, SS; Greenwell, HC; Erastova, V
Source: COMPUTER PHYSICS COMMUNICATIONS  Volume: 269  Article Number: 108126  DOI: 10.1016/j.cpc.2021.108126   Early Access Date: AUG 2021   Published: DEC 2021  
Title: High pressure hydrogen and the Potts model on a triangular lattice
Author(s): Ehteshami, H; Ackland, GJ
Source: JOURNAL OF PHYSICS-CONDENSED MATTER  Volume: 33  Issue: 34  Article Number: 345402  DOI: 10.1088/1361-648X/ac093a   Published: AUG 25 2021  
Title: Two-state model for critical points and the negative slope of the melting curve
Author(s): Ackland, GJ; Zong, HX; Robinson, VN; Scandolo, S; Hermann, A
Source: PHYSICAL REVIEW B  Volume: 104  Issue: 5  Article Number: 054120  DOI: 10.1103/PhysRevB.104.054120   Published: AUG 30 2021  
Title: Superionicity, disorder, and bandgap closure in dense hydrogen chloride
Author(s): Binns, J; Hermann, A; Pena-Alvarez, M; Donnelly, ME; Wang, MN; Kawaguchi, SI; Gregoryanz, E; Howie, RT; Dalladay-Simpson, P
Source: SCIENCE ADVANCES  Volume: 7  Issue: 36  Article Number: eabi9507  DOI: 10.1126/sciadv.abi9507   Published: SEP 2021  
Title: Metastable antiphase boundary ordering in CaFe2O4
Author(s): Lane, H; Rodriguez, EE; Walker, HC; Niedermayer, C; Stuhr, U; Bewley, RI; Voneshen, DJ; Green, MA; Rodriguez-Rivera, JA; Fouquet, P; Cheong, SW; Attfield, JP; Ewings, RA; Stock, C
Source: PHYSICAL REVIEW B  Volume: 104  Issue: 10  Article Number: 104404  DOI: 10.1103/PhysRevB.104.104404   Published: SEP 2 2021  
Title: Double Double to Double Perovskite Transformations in Quaternary Manganese Oxides
Author(s): Ji, KL; Alharbi, KN; Solana-Madruga, E; Moyo, GT; Ritter, C; Attfield, JP
Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION  Volume: 60  Issue: 41  Pages: 22248-22252  DOI: 10.1002/anie.202108586   Early Access Date: SEP 2021   Published: OCT 4 2021  
Title: Preparation of Bulk-Phase Nitride Perovskite LaReN3 and Topotactic Reduction to LaNiO2-Type LaReN2
Author(s): Kloss, SD; Weidemann, ML; Attfield, JP
Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION  Volume: 60  Issue: 41  Pages: 22260-22264  DOI: 10.1002/anie.202108759   Early Access Date: SEP 2021   Published: OCT 4 2021  
Title: Low-dimensional magnetism in calcium nitridonickelate(ii) Ca2NiN2
Author(s): Kloss, SD; Attfield, JP
Source: CHEMICAL COMMUNICATIONS  Volume: 57  Issue: 80  Pages: 10427-10430  DOI: 10.1039/d1cc04001d   Early Access Date: SEP 2021   Published: OCT 7 2021  
Title: Mesoporous Ti0.5Cr0.5N for trace H2S detection with excellent long-term stability
Author(s): Huang, CZ; Liu, DL; Wang, DT; Guo, HC; Thomas, T; Attfield, JP; Qu, FD; Ruan, SP; Yang, MH
Source: JOURNAL OF HAZARDOUS MATERIALS  Volume: 423  Article Number: 127193  DOI: 10.1016/j.jhazmat.2021.127193   Early Access Date: SEP 2021   Part: B  Published: FEB 5 2022  
Title: Anomalous thermophysical properties and electride transition in fcc potassium
Author(s): Zhao, L; Zong, HX; Ding, XD; Sun, J; Ackland, GJ
Source: PHYSICAL REVIEW B  Volume: 104  Issue: 10  Article Number: 104107  DOI: 10.1103/PhysRevB.104.104107   Published: SEP 27 2021  
Title: Accurate H-atom parameters for the two polymorphs of L-histidine at 5, 105 and 295
Author(s): Novelli, G; McMonagle, CJ; Kleemiss, F; Probert, M; Puschmann, H; Grabowsky, S; Maynard-Casely, HE; McIntyre, GJ; Parsons, S
Source: ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS  Volume: 77  Pages: 785-800  DOI: 10.1107/S205252062100740X   Part: 5  Published: OCT 2021  
Title: Predicting the impact sensitivity of a polymorphic high explosive: the curious case of FOX-7
Author(s): Michalchuk, AAL; Rudic, S; Pulham, CR; Morrison, CA
Source: CHEMICAL COMMUNICATIONS  Volume: 57  Issue: 85  Pages: 11213-11216  DOI: 10.1039/d1cc03906g   Early Access Date: OCT 2021   Published: OCT 26 2021  
Title: Nonexistence of the s-f volume-collapse transition in solid gadolinium at pressure
Author(s): Li, QC; Ehteshami, H; Munro, K; Marques, M; McMahon, MI; MacLeod, SG; Ackland, GJ
Source: PHYSICAL REVIEW B  Volume: 104  Issue: 14  Article Number: 144108  DOI: 10.1103/PhysRevB.104.144108   Published: OCT 18 2021  
Title: Isotopic dependence of the frequency of optical vibrations in molybdenum monohydride
Author(s): Kuzovnikov, MA; Antonov, VE; Hansen, T; Ivanov, AS; Kolesnikov, AI; Kulakov, VI; Muzalevsky, VD; Savvin, S; Tkacz, M
Source: JOURNAL OF ALLOYS AND COMPOUNDS  Volume: 893  Article Number: 162299  DOI: 10.1016/j.jallcom.2021.162299   Early Access Date: OCT 2021   Published: FEB 10 2022  
Title: A Merry Dance Across the pi-Cloud: Tracking the Transformation of a 2,7-Substituted Dihydropyrene Through a Thermally Stimulated Single-Crystal-to-Single-Crystal Reaction
Author(s): Roemer, M; Gillespie, AA; Turner, GF; Flematti, GR; Hobday, CL; Sobolev, AN; Wild, DA; Nealon, GL; Piggott, MJ; Moggach, SA; Koutsantonis, GA
Source: CRYSTAL GROWTH & DESIGN  Volume: 21  Issue: 11  Pages: 6558-6566  DOI: 10.1021/acs.cgd.1c01013   Early Access Date: OCT 2021   Published: NOV 3 2021  
Title: Revealing the early stages of carbamazepine crystallization by cryoTEM and 3D electron diffraction
Author(s): Broadhurst, ET; Xu, H; Parsons, S; Nudelman, F
Source: IUCRJ  Volume: 8  Pages: 860-866  DOI: 10.1107/S2052252521010101   Part: 6  Published: NOV 2021  
Title: Slow oxidation of magnetite nanoparticles elucidates the limits of the Verwey transition
Author(s): Kim, T; Sim, S; Lim, S; Patino, MA; Hong, J; Lee, J; Hyeon, T; Shimakawa, Y; Lee, S; Attfield, JP; Park, JG
Source: NATURE COMMUNICATIONS  Volume: 12  Issue: 1  Article Number: 6356  DOI: 10.1038/s41467-021-26566-4   Published: NOV 4 2021  
Title: In-situ abiogenic methane synthesis from diamond and graphite under geologically relevant conditions
Author(s): Pena-Alyarez, M; Brovarone, AV; Donnelly, ME; Wang, MN; Dalladay-Simpson, P; Howie, R; Gregoryanz, E
Source: NATURE COMMUNICATIONS  Volume: 12  Issue: 1  Article Number: 6387  DOI: 10.1038/s41467-021-26664-3   Published: NOV 4 2021  
Title: Structural and vibrational properties of methane up to 71 GPa
Author(s): Bykov, M; Bykova, E; Pickard, CJ; Martinez-Canales, M; Glazyrin, K; Smith, JS; Goncharov, AF
Source: PHYSICAL REVIEW B  Volume: 104  Issue: 17  Article Number: 184105  DOI: 10.1103/PhysRevB.104.184105   Published: NOV 8 2021  
Title: Perspectives on the Influence of Crystal Size and Morphology on the Properties of Porous Framework Materials
Author(s): Hobday, CL; Krause, S; Rogge, SMJ; Evans, JD; Bunzen, H
Source: FRONTIERS IN CHEMISTRY  Volume: 9  Article Number: 772059  DOI: 10.3389/fchem.2021.772059   Published: NOV 11 2021  
Title: Frenkel Line in Nitrogen Terminates at the Triple Point
Author(s): Pruteanu, CG; Kirsz, M; Ackland, GJ
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS  Volume: 12  Issue: 47  Pages: 11609-11615  DOI: 10.1021/acs.jpclett.1c03206   Published: DEC 2 2021  
Title: Three-wall piston-cylinder type pressure cell for muon-spin rotation/relaxation experiments
Author(s): Khasanov, R; Urquhart, R; Elender, M; Kamenev, K
Source: HIGH PRESSURE RESEARCH  DOI: 10.1080/08957959.2021.2013835   Early Access Date: DEC 2021   
Title: Multi-k spin ordering in CaFe3Ti4O12 stabilized by spin-orbit coupling and further-neighbor exchange
Author(s): Patino, MA; Romero, FD; Goto, M; Saito, T; Orlandi, F; Manuel, P; Szabo, A; Kayser, P; Hong, KH; Alharbi, KN; Attfield, JP; Shimakawa, Y
Source: PHYSICAL REVIEW RESEARCH  Volume: 3  Issue: 4  Article Number: 043208  DOI: 10.1103/PhysRevResearch.3.043208   Published: DEC 22 2021  
Title: Ternary Mg-Nb-H polyhydrides under high pressure
Author(s): Dou, XL; Kuang, XY; Sun, WG; Jiang, G; Lu, C; Hermann, A
Source: PHYSICAL REVIEW B  Volume: 104  Issue: 22  Article Number: 224510  DOI: 10.1103/PhysRevB.104.224510   Published: DEC 29 2021  
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