Publications

Report Criteria
Instruments: Computing Cluster
  1. Lehr, B; Zurowski, G; Chhoeun, J; Kumar, K; Nolis, G; Shanahan, J; Kilpatrick, K; Rojas, K; Cabana, J; Kissel, D; Avdeev, M and Sullivan, E, Designing novel tunable Mn-based inorganic oxyfluoride pigments, Mater. Res. Bull. 174, Art. No. 112746 (2024) (from Computing Cluster) DOI
  2. Song, Z; Wang, T; Yang, H; Kan, WH; Chen, Y; Yu, Q; Wang, L; Zhang, Y; Dai, Y; Chen, H; Yin, W; Honda, T; Avdeev, M; Xu, H; Ma, J; Huang, Y and Luo, W, Promoting high-voltage stability through local lattice distortion of halide solid electrolytes, Nat. Commun. 15(1), Art. No. 1481 (2024) (from Computing Cluster) DOI
  3. André, RF; Rousse, G; Sassoye, C; Avdeev, M; Lassalle-Kaiser, B; Baptiste, B and Carenco, S, From Ce(OH)3 to Nanoscaled CeO2: Identification and Crystal Structure of a Cerium Oxyhydroxide Intermediate Phase, Chem. Mater. 35(13), 5040-5048 (2023) (from Computing Cluster, Echidna) DOI
  4. Ding, Y; He, B; Wang, D; Avdeev, M; Li, Y and Shi, S, A Software for Evaluating Ionic Conductivity of Inorganic–Polymer Composite Solid Electrolytes, Energy Material Advances 4, Art. No. 0041 (2023) (from Computing Cluster) DOI
  5. He, B; Gong, Z; Avdeev, M and Shi, S, FFMDFPA: A FAIRification Framework for Materials Data with No-Code Flexible Semi-Structured Parser and Application Programming Interfaces, Journal of Chemical Information and Modeling 63(16), 4986–4994 (2023) (from Computing Cluster) DOI
  6. Liu, Y; Ding, L; Yang, Z; Ge, X; Liu, D; Liu, W; Yu, T; Avdeev, M and Shi, S, Domain knowledge discovery from abstracts of scientific literature on Nickel-based single crystal superalloys, Science China Technological Sciences(66), 1815-1830 (2023) (from Computing Cluster) DOI
  7. Liu, Y; Wang, S; Yang, Z; Avdeev, M and Shi, S, Auto-MatRegressor: liberating machine learning alchemists, Sci. Bull. 68(12), 1259-1270 (2023) (from Computing Cluster) DOI
  8. Liu, Y; Yang, Z; Yu, Z; Liu, Z; Liu, D; Lin, H; Li, M; Ma, S; Avdeev, M and Shi, S, Generative artificial intelligence and its applications in materials science: Current situation and future perspectives, Journal of Materiomics 9(4), 798-816 (2023) (from Computing Cluster) DOI
  9. Liu, Y; Yang, Z; Zou, X; Ma, S; Liu, D; Avdeev, M and Shi, S, Data quantity governance for machine learning in materials science, National Science Review 10, Art. No. nwad125 (2023) (from Computing Cluster) DOI
  10. Morikawa, R; Murakami, T; Fujii, K; Avdeev, M; Ikeda, Y; Nambu, Y and Yashima, M, High proton conduction in Ba2LuAlO5 with highly oxygen-deficient layers, Communications Materials 4(1), Art. No. 42 (2023) (from Computing Cluster) DOI
  11. Sakuda, Y; Murakami, T; Avdeev, M; Fujii, K; Yasui, Y; Hester, JR; Hagihala, M; Ikeda, Y; Nambu, Y and Yashima, M, Dimer-Mediated Cooperative Mechanism of Ultrafast-Ion Conduction in Hexagonal Perovskite-Related Oxides, Chem. Mater. 35(22), 9774-9788 (2023) (from Computing Cluster, Echidna) DOI
  12. Wang, A; Wu, X; Zou, Z; Qiao, Y; Wang, D; Xing, L; Chen, Y; Lin, Y; Avdeev, M and Shi, S, The Origin of Solvent Deprotonation in LiI-added Aprotic Electrolyte for Li-O2 Batteries, Angew. Chem. Int. Ed. Engl. 62(14), e202217354 (2023) (from Computing Cluster) DOI
  13. Wang, D; Yu, J; Yin, X; Shao, S; Li, Q; Wang, Y; Avdeev, M; Chen, L and Shi, S, A customized strategy to design intercalation-type Li-free cathodes for all-solid-state batteries, National Science Review 10(3), nwad010 (2023) (from Computing Cluster) DOI
  14. Li, T; Nam, G; Liu, K; Wang, J-H; Zhao, B; Ding, Y; Soule, L; Avdeev, M; Luo, Z; Zhang, W; Yuan, T; Jing, P; Kim, MG; Song, Y and Liu, M, A niobium oxide with a shear structure and planar defects for high-power lithium ion batteries, Energy & Environmental Science 15, 254-264 (2022) (from Computing Cluster) DOI
  15. Liu, Y; Ge, X; Yang, Z; Sun, S; Liu, D; Avdeev, M and Shi, S, An automatic descriptors recognizer customized for materials science literature, J. Power Sources 545, 231946 (2022) (from Computing Cluster) DOI
  16. Liu, Y; Zou, X; Ma, S; Avdeev, M and Shi, S, Feature Selection Method Reducing Correlations among Features by Embedding Domain Knowledge, Acta Mater. 238, 118195 (2022) (from Computing Cluster) DOI
  17. Petit, GA; Hong, Y; Djoko, KY; Whitten, AE; Furlong, EJ; McCoy, AJ; Gulbis, JM; Totsika, M; Martin, JL and Halili, MA, The suppressor of copper sensitivity protein C from Caulobacter crescentus is a trimeric disulfide isomerase that binds copper(I) with subpicomolar affinity, Acta Crystallogr. D 78(3), 337-352 (2022) (from Computing Cluster) DOI
  18. Shi, W; He, B; Pu, B; Ren, Y; Avdeev, M and Shi, S, Software for Evaluating Long-Range Electrostatic Interactions Based on the Ewald Summation and Its Application to Electrochemical Energy Storage Materials, J. Phys. Chem. A 126(31), 5222-5230 (2022) (from Computing Cluster) DOI
  19. Avdeev, M, Crystal Chemistry of NaSICONs: Ideal Framework, Distortion, and Connection to Properties, Chem. Mater. 33(19), 7620-7632 (2021) (from Computing Cluster) DOI
  20. Cotrim, CA; Jarrott, RJ; Whitten, AE; Choudhury, HG; Drew, D and Martin, JL, Heterologous expression and biochemical characterization of the human zinc transporter 1 (ZnT1) and its soluble C-terminal domain, Frontiers in Chemistry 9, Art. No. 667803 (2021) (from Computing Cluster) DOI
  21. He, B; Mi, P; Ye, A; Chi, S; Jiao, Y; Zhang, L; Pu, B; Zou, Z; Zhang, W; Avdeev, M; Adams, S; Zhao, J and Shi, S, A highly efficient and informative method to identify ion transport networks in fast ion conductors, Acta Mater. 203, 116490 (2021) (from Computing Cluster) DOI
  22. Subedi, P; Paxman, JJ; Wang, G; Hor, L; Hong, Y; Verderosa, AD; Whitten, AE; Panjikar, S; Santos-Martin, CF; Martin, JL; Totsika, M and Heras, B, Salmonella enterica BcfH Is a Trimeric Thioredoxin-Like Bifunctional Enzyme with Both Thiol Oxidase and Disulfide Isomerase Activities, Antioxid. Redox Signal. 35(1), 21-39 (2021) (from Computing Cluster) DOI
  23. Wang, A; Zou, Z; Wang, D; Liu, Y; Li, Y; Wu, J; Avdeev, M and Shi, S, Identifying Chemical Factors Affecting Reaction Kinetics in Li-air Battery via ab initio Calculations and Machine Learning, Energy Stor. Mater. 35, 595-601 (2021) (from Computing Cluster) DOI
  24. Zhao, Q; Avdeev, M; Chen, L and Shi, S, Machine learning prediction of activation energy in cubic Li-argyrodites with hierarchically encoding crystal structure-based (HECS) descriptors, Sci. Bull. 66(14), 1401-1408 (2021) (from Computing Cluster) DOI
  25. Zhao, Q; Zhang, L; He, B; Ye, A; Avdeev, M; Chen, L and Shi, S, Identifying descriptors for Li+ conduction in cubic Li-argyrodites via hierarchically encoding crystal structure and inferring causality, Energy Stor. Mater. 40, 386-393 (2021) (from Computing Cluster) DOI
  26. Zou, Z; Ma, N; Wang, A; Ran, Y; Song, T; He, B; Ye, A; Mi, P; Zhang, L; Zhou, H; Jiao, Y; Liu, J; Wang, D; Li, Y; Avdeev, M and Shi, S, Identifying Migration Channels and Bottlenecks in Monoclinic NASICON-Type Solid Electrolytes with Hierarchical Ion-Transport Algorithms, Adv. Funct. Mater. 31(49), 2107747 (2021) (from Computing Cluster) DOI
  27. He, B; Ye, A; Chi, S; Mi, P; Ran, Y; Zhang, L; Zou, X; Pu, B; Zhao, Q; Zou, Z; Wang, D; Zhang, W; Zhao, J; Avdeev, M and Shi, S , CAVD, towards better characterization of void space for ionic transport analysis, Scientific data 7(1), Art. No. 153 (2020) (from Computing Cluster) DOI
  28. Hu, P; Zou, Z; Sun, X; Wang, D; Ma, J; Kong, Q; Xiao, D; Gu, L; Zhou, X; Zhao, J; Dong, S; He, B; Avdeev, M; Shi, S; Cui, G and Chen, L, Uncovering the Potential of M1-Site-Activated NASICON Cathodes for Zn-Ion Batteries, Adv. Mater. 32, 14 (2020) (from Computing Cluster, Echidna) DOI
  29. Liu, B; Liu, J; Yang, J; Wang, D; Ye, C; Wang, D; Avdeev, M; Shi, S; Yang, J and Zhang, W, Ab initio thermodynamic optimization of Ni-rich Ni–Co–Mn oxide cathode coatings, J. Power Sources 450, 227693 (2020) (from Computing Cluster) DOI
  30. Liu, B; Wang, D; Avdeev, M; Shi, S; Yang, J and Zhang, W, High-Throughput Computational Screening of Li-Containing Fluorides for Battery Cathode Coatings, ACS Sustainable Chem. Eng. 8(2), 948-957 (2020) (from Computing Cluster) DOI
  31. Liu, Y; Wu, J-M; Avdeev, M and Shi, S-Q, Multi-Layer Feature Selection Incorporating Weighted Score-Based Expert Knowledge toward Modeling Materials with Targeted Properties, Advanced Theory and Simulations 3, 2 (2020) (from Computing Cluster) DOI
  32. Marzouki, R., Smida, Y.B., Sonni, M., Avdeev, M. and Zid, M.F., Synthesis, structure, electrical properties and Na+ migration pathways of Na2CoP1.5As0.5O7, J. Solid State Chem. (2020) (from Computing Cluster) DOI
  33. Wang, Z; Wang, D; Zou, Z; Song, T; Ni, D; Li, Z; Shao, X; Yin, W; Wang, Y; Luo, W; Wu, M; Avdeev, M; Xu, B; Shi, S; Ouyang, C and Chen, L, Efficient potential-tuning strategy through p-type doping for designing cathodes with ultrahigh energy density, National Science Review (2020) (from Computing Cluster) DOI
  34. Zhang, L; He, B; Zhao, Q; Zou, Z; Chi, S; Mi, P; Ye, A; Li, Y; Wang, D; Avdeev, M; Adams, S and Shi, S, A Database of Ionic Transport Characteristics for Over 29 000 Inorganic Compounds, Adv. Funct. Mater., Art. No. 2003087 (2020) (from Computing Cluster) DOI
  35. Furlong, EJ; Kurth, F; Premkumar, L; Whitten, AE and Martin, JL, Engineered variants provide new insight into the structural properties important for activity of the highly dynamic, trimeric protein disulfide isomerase ScsC from Proteus mirabilis, Acta Crystallogr. D 75(3), 296-307 (2019) (from Computing Cluster) DOI
  36. Marzouki, R., Smida, Y.B., Avdeev, M., Alghamdi, M.M. and Zid, M.F.,, Synthesis, structure and Na+ migration pathways of new Wylleite-type Na1.25Co2.187Al1.125(AsO4)3, Materials Research Express 6(12), 126313 (2019) (from Computing Cluster) DOI
  37. Maxim Avdeev, Chin-Wei Wang, Prabeer Barpanda, Kotaro Fujii, Masatomo Yashima, Polymorphism and Temperature-Induced Phase Transitions of Na2CoP2O7, Inorg. Chem. 58(24), 16823-16830 (2019) (from Computing Cluster, Echidna) DOI
  38. Paxman, JJ; Lo, AW; Sullivan, MJ; Panjikar, S; Kuiper, M; Whitten, AE; Wang, G; Luan, C-H; Moriel, DG; Tan, L; Peters, KM; Phan, M-D; Gee, CL; Ulett, GC; Schembri, MA and Heras, B, Unique structural features of a bacterial autotransporter adhesin suggest mechanisms for interaction with host macromolecules, Nat. Commun. 10(1), 1967 (2019) (from Computing Cluster) DOI
  39. Sale, M; Xia, Q; Avdeev, M and Ling, CD, Crystal and Magnetic Structures of Melilite-Type Ba 2 MnSi 2 O 7, Inorg. Chem. 58(7), 4164-4172 (2019) (from Computing Cluster, Echidna, Physical Properties Measurement System) DOI
  40. Walden, PM; Whitten, AE; Premkumar, L; Halili, MA; Heras, B; King, GJ and Martin, JL, The atypical thiol-disulfide exchange protein [alpha]-DsbA2 from Wolbachia pipientis is a homotrimeric disulfide isomerase, Acta Crystallogr. D 75(3), 283-295 (2019) (from Computing Cluster) DOI
  41. Auckett, JE; Duyker, SG; Izgorodina, EI; Hawes, CS; Turner, DR; Batten, SR and Peterson, VK, Anisotropic Thermal and Guest-Induced Responses of an Ultramicroporous Framework with Rigid Linkers, Chem.-Eur. J. 24(19), 4774-4779 (2018) (from Computing Cluster, Echidna) DOI
  42. Furlong, EJ; Choudhury, HG; Kurth, F; Duff, AP; Whitten, AE and Martin, JL, Disulfide isomerase activity of the dynamic, trimeric Proteus mirabilis ScsC protein is primed by the tandem immunoglobulin-fold domain of ScsB, J. Biol. Chem. 293(16), 5793-5805 (2018) (from Computing Cluster, Quokka) DOI
  43. Li, M; Cortie, DL; Liu, J; Yu, D; Islam, SMKN; Zhao, L; Mitchell, DRG; Mole, RA; Cortie, MB; Dou, S and Wang, X, Ultra-high thermoelectric performance in graphene incorporated Cu2Se: Role of mismatching phonon modes, Nano Energy 53, 993-1002 (2018) (from Computing Cluster, Pelican) DOI
  44. Smith, RP; Whitten, AE; Paxman, JJ; Kahler, CM; Scanlon, MJ and Heras, B, Production, biophysical characterization and initial crystallization studies of the N- and C-terminal domains of DsbD, an essential enzyme in Neisseria meningitidis, Acta Crystallographica Section F: Structural Biology Communications 74(1), 31-38 (2018) (from Computing Cluster) DOI
  45. Furlong, EJ; Lo, AW; Kurth, F; Premkumar, L; Totsika, M; Achard, MES; Halili, MA; Heras, B; Whitten, AE; Choudhury, HG; Schembri, MA and Martin, JL, A shape-shifting redox foldase contributes to Proteus mirabilis copper resistance, Nat. Commun. 8, Art. No. 16065 (2017) (from Computing Cluster) DOI
  46. Kosova, NV; Rezepova, DO; Podgornova, OA; Slobodyuk, AB; Petrov, SA and Avdeev, M, A comparative study of structure, air sensitivity and electrochemistry of sodium iron pyrophosphates Na(2-x)Fe(1+x)/2P2O7 (x = 0; 0.44), Electrochemistry. Acta 235, 42-55 (2017) (from Computing Cluster) DOI
  47. Sale, M; Avdeev, M; Mohamed, Z; Ling, CD and Barpanda, P, Magnetic structure and properties of centrosymmetric twisted melilite K2CoP2O7 , Dalton Trans. 46(19), 6409-6416 (2017) (from Computing Cluster, Echidna, Physical Properties Measurement System) DOI
  48. Yu, DH; Avdeev, M; Sun, DH; Huston, LQ; Shiell, TB; Sun, QB; Lu, T; Gu, Q; Liu, H; Bradby, JE; Yie, N; Liu, Y; Wang, JY and McIntyre, GJ, Understanding the Unusual Response to High Pressure in KBe2BO3F2, Sci Rep 7(1), Art. No. 4027 (2017) (from Computing Cluster) DOI
  49. Ben Smida, Y; Guesmi, A; Georges, S; Avdeev, M and Zid, MF, Crystal structure and ionic conductivity of the new cobalt polyphosphate NaCo(PO3)3, J. Solid State Chem. 234, 15-21 (2016) (from Computing Cluster) DOI
  50. Ellis, TK; Kearley, GJ; Piltz, RO; Jayasooriya, UA and Stride, JA, Achirality in the low temperature structure and lattice modes of tris(acetylacetonate)iron(III), Dalton Trans. 45(19), 8278-8283 (2016) (from Computing Cluster, Koala) DOI
  51. Lee, S; Chevreau, H; Booth, N; Duyker, SG; Ogilvie, SH; Imperia, P and Peterson VK, Powder sample-positioning system for neutron scattering allowing gas delivery in top-loading cryofurnaces, J. Appl. Crystallogr. 49(2), 705-711 (2016) (from Computing Cluster, Echidna, Wombat) DOI
  52. Akers, PW; Nelson, ARJ; Williams, DE and McGillivray, DJ, Formation of hydrated layers in PMMA thin films in aqueous solution , Appl. Surf. Sci. 353, 829-834 (2015) (from Computing Cluster, Platypus, X-ray reflectometer) DOI
  53. Berlie, A; Kearley, GJ; Liu, Y; Yu, D; Mole, RA; Ling, CD and Withers, RL, Energy and temperature dependence of rigid unit modes in AlPO4-5, Phys. Chem. Chem. Phys. 17(33), 21547-21554 (2015) (from Computing Cluster, Pelican) DOI
  54. Chevreau, H; Duyker, SG and Peterson, VK, Using neutron powder diffraction and first-principles calculations to understand the working mechanisms of porous coordination polymer sorbents, Acta Crystallogr., Sect. B: Struct. Sci. 71(6), 648-660 (2015) (from Computing Cluster, Echidna, Wombat) DOI
  55. Chevreau, H; Liang, WB; Kearley, GJ; Duyker, SG; D'Alessandro, DM and Peterson, VK, Concentration-Dependent Binding of CO2 and CD4 in UiO-66(Zr), J. Phys. Chem. C 119(13), 6980–6987 (2015) (from Computing Cluster, Echidna) DOI
  56. Rao, RP; Gu, W; Sharma, N; Peterson, VK; Avdeev, M and Adams, S, In Situ Neutron Diffraction Monitoring of Li7La3Zr2O12 Formation: Toward a Rational Synthesis of Garnet Solid Electrolytes, Chem. Mater. 27(8), 2903-2910 (2015) (from Computing Cluster, Echidna, Wombat) DOI
  57. Barpanda, P; Liu, G; Avdeev, M and Yamada, A, t-Na2(VO)P2O7: A 3.8 V Pyrophosphate Insertion Material for Sodium-Ion Batteries, ChemElectroChem 1(9), 1488–1491 (2014) (from Computing Cluster) DOI
  58. Haverkate, LA; Zbiri, M; Johnson, MR; Deme, B; Mulder, FM and Kearley, GJ, Conformation, Defects, and Dynamics of a Discotic Liquid Crystal and Their Influence on Charge Transport, J. Phys. Chem. B 115(47), 13809-13816 (2014) (from Computing Cluster) DOI
  59. Jugović, D; Milović, M; Ivanovski, VN; Avdeev, M; Dominko, R; Jokić, B and Uskoković, D, Structural study of monoclinic Li2FeSiO4 by X-ray diffraction and Mössbauer spectroscopy, J. Power Sources 265, 75-80 (2014) (from Computing Cluster) DOI
  60. Kearley, GJ; Gray, V; Riley, DP; Kirstein, O; Kutteh, R and Kisi, EH, Inelastic Neutron Scattering and Density Functional Theory- Molecular Dynamics Study of Si Dynamics in Ti3SiC2, J. Am. Ceram. Soc. 97(3), 916-922 (2014) (from Computing Cluster) DOI
  61. Kutteh, R and Avdeev, M, Initial Assessment of an Empirical Potential as a Portable Tool for Rapid Investigation of Li+ Diffusion in Li+-Battery Cathode Materials, J. Phys. Chem. C 118(21), 11203-11214 (2014) (from Computing Cluster) DOI
  62. McCormick, LJ; Duyker, SG; Thornton, AW; Hawes, CS; Hill, MR; Peterson, VK; Batten, SR and Turner, DR, Ultramicroporous MOF with High Concentration of Vacant CuII Sites, Chem. Mater. 26(15), 4640-4646 (2014) (from Computing Cluster, Wombat) DOI
  63. Rath, EM; Duff, AP; Håkansson, AP; Knott, RB and Church, WB, Small-angle X-ray scattering of BAMLET at pH 12: A complex of α-lactalbumin and oleic acid, Proteins 82(7), 1400-1408 (2014) (from Computing Cluster, NDF - Biodeuteration, Small-Angle X-ray Scattering) DOI
  64. Shoko, E; Kearley, GJ; Peterson, VK; Mutka, H; Koza, MM; Yamaura, J; Hiroi, Z and Thorogood, GJ, Novel rattling of K atoms in aluminium-doped defect pyrochlore tungstate, J. Phys.: Condens. Matter 26(30), 5401-5401 (2014) (from Computing Cluster) DOI
  65. Shoko, E; Okamoto, Y; Kearley, GJ; Peterson, VK and Thorogood, GJ, Novel K rattling: A new route to thermoelectric materials?, J. Appl. Phys. 115(3), Art. No. 33703 (2014) (from Computing Cluster) DOI
  66. Shoko, E; Peterson, VK and Kearley, GJ, Temperature dependence of alkali-metal rattling dynamics in the beta-pyrochlores, AOs2O6 (A = K, Rb, Cs), from MD simulation, J. Phys.: Condens. Matter 26(23), Art. No. 35401 (2014) (from Computing Cluster) DOI
  67. Shoko, E; Peterson, VK and Kearley, GJ, Toward a mechanism of rattler coupling in the beta-pyrochlores AOs2O6 (A = K, Rb, Cs), J. Mater. Sci. 49(15), 5468-5480 (2014) (from Computing Cluster) DOI
  68. Barpanda, P; Liu, G; Ling, CD; Tamaru, M; Avdeev, M; Chung, S-C; Yamada, Y and Yamada, A, Na2FeP2O7: A Safe Cathode for Rechargeable Sodium-ion Batteries, Chem. Mater. 25(17), 3480-3487 (2013) (from Computing Cluster) DOI
  69. Barpanda, P; Ye, T; Avdeev, M; Chung, S-C and Yamada, A, A new polymorph of Na2MnP2O7 as a 3.6 V cathode material for sodium-ion batteries, Journal of Materials Chemistry A 1(13), 4194-4197 (2013) (from Computing Cluster) DOI
  70. Duyker, SG; Peterson, VK; Kearley, GJ; Ramirez-Cuesta, AJ and Kepert, CJ, Negative Thermal Expansion in LnCo(CN)6 (Ln=La, Pr, Sm, Ho, Lu, Y): Mechanisms and Compositional Trends, Angew. Chem. Int. Ed. Engl. 52(20), 5266–5270 (2013) (from Computing Cluster, Wombat) DOI
  71. Lock, N; Christensen, M; Wu, Y; Peterson, VK; Thomsen, MK; Piltz, RO; Ramirez-Cuesta, AJ; McIntyre, GJ; Noren, K; Kutteh, R; Kepert, CJ; Kearley, GJ and Iversen, BB, Scrutinizing negative thermal expansion in MOF-5 by scattering techniques and ab initio calculations, Dalton Trans. 42(6), 1996-2007 (2013) (from Computing Cluster, Echidna, Koala) DOI
  72. Nelson, A, Towards a detailed resolution smearing kernel for time-of-flight neutron reflectometers, J. Appl. Crystallogr. 46(5), 1338-1346 (2013) (from Computing Cluster, Platypus) DOI
  73. Peterson, VK; Corr, CS; Boswell, RW; Izaola, Z and Kearley, GJ, Superfast Proton Diffusion Achieved in a Plasma-Polymerized Fuel-Cell Membrane, J. Phys. Chem. C 117(9), 4351-4357 (2013) (from Computing Cluster) DOI
  74. Shoko, E; Peterson, VK and Kearley, GJ, Molecular dynamics evidence for alkali-metal rattling in the beta-pyrochlores, AOs2O6 (A = K, Rb, Cs), J. Phys.: Condens. Matter 25(47), 75404-75404 (2013) (from Computing Cluster) DOI
  75. White, CE; Kearley, GJ; Provis, JL and Riley, DP, Structure of kaolinite and influence of stacking faults: Reconciling theory and experiment using inelastic neutron scattering analysis, J. Chem. Phys 138(19), 94501-94501 (2013) (from Computing Cluster) DOI
  76. Yashima, M; Fumi, U; Nakano, H; Omoto, K and Hester, JR, Crystal Structure, Optical Properties, and Electronic Structure of Calcium Strontium Tungsten Oxynitrides CaxSr1–xWO2N, J. Phys. Chem. C 117(36), 18529–18539 (2013) (from Computing Cluster, Echidna) DOI
  77. Avdeev, M; Sale, M; Adams, S and Rao, RP, Screening of the alkali-metal ion containing materials from the Inorganic Crystal Structure Database (ICSD) for high ionic conductivity pathways using the bond valence method, Solid State Ionics 225, 43-46 (2012) (from Computing Cluster) DOI
  78. Brant, WR; Schmid, S; Kuhn, A; Hester, J; Avdeev, M; Sale, M and Gu, Q, Rapid Lithium Insertion and Location of Mobile Lithium in the Defect Perovskite Li0.18Sr0.66Ti0.5Nb0.5O3, ChemPhysChem 13(9), 2293-2296 (2012) (from Computing Cluster, Echidna) DOI
  79. Danilkin, SA; Avdeev, M; Sale, M and Sakuma, T , Neutron scattering study of ionic diffusion in Cu-Se superionic compounds, Solid State Ionics 225, 190-193 (2012) (from Computing Cluster, Echidna) DOI
  80. Haverkate, LA; Zbiri, M; Johnson, MR; Deme, B; de Groot, HJM; Lefeber, F; Kotlewski, A; Picken, SJ; Mulder, FM and Kearley, GJ, On the Morphology of a Discotic Liquid Crystalline Charge Transfer Complex, J. Phys. Chem. B 116(43), 13098-13105 (2012) (from Computing Cluster) DOI
  81. Kearley, GJ; Stare, J; Kutteh, R; Daemen, LL; Hartl, MA and Eckert, J, Methyl Dynamics Flattens Barrier to Proton Transfer in Crystalline Tetraacetylethane, J. Phys. Chem. A 116(9), 2283-2291 (2012) (from Computing Cluster) DOI
  82. Lauw, Y; Horne, MD; Rodopoulos, T; Lockett, V; Akgun, B; Hamilton, WA and Nelson, ARJ, Structure of [C4mpyr][NTf2] Room-Temperature Ionic Liquid at Charged Gold Interfaces, Langmuir 28(19), 7374-738 (2012) (from Computing Cluster, Platypus, X-ray reflectometer) DOI
  83. Miiller, W; Auckett, J; Avdeev, M and Ling, CD, Coexistence of spin glass and antiferromagnetic orders in Ba3Fe2.15W0.85O8.72, J. Phys.: Condens. Matter 24(20), Art. No. 206004 (2012) (from Computing Cluster, Echidna, Koala) DOI
  84. Miiller, W; Avdeev, M; Zhou, Q; Kennedy, BJ; Sharma, N; Kutteh, R; Kearley, GJ; Schmid, S; Knight, KS; Blanchard, PER and Ling, CD, Giant Magnetoelastic Effect at the Opening of a Spin-Gap in Ba3BiIr2O9, J. Am. Chem. Soc. 134(6), 3265-3270 (2012) (from Computing Cluster, Echidna) DOI
  85. Miiller, W; Kearley, G and Ling, C, Ab initio parametrized polarizable force field for rutile-type SnO2, Theor. Chem. Acc. 131(5), Art. No. 1216 (2012) (from Computing Cluster) DOI
  86. Ng, MCC; Harper, JB; Stampfl, APJ; Kearley, GJ; Rols, S and Stride, JA, Central-Atom Size Effects on the Methyl Torsions of Group XIV Tetratolyls, Chem.-Eur. J. 18(41), 13018-13024 (2012) (from Computing Cluster, Taipan) DOI
  87. Sale, M and Avdeev, M, 3DBVSMAPPER: a program for automatically generating bond-valence sum landscapes, J. Appl. Crystallogr. 45, 1054-1056 (2012) (from Computing Cluster) DOI
  88. Wakeham, D; Niga, P; Ridings, C; Andersson, G; Nelson, A; Warr, GG; Baldelli, S; Rutland, MW and Atkin, R , Surface structure of a "non-amphiphilic" protic ionic liquid, Phys. Chem. Chem. Phys. 14(15), 5106-5114 (2012) (from Computing Cluster, X-ray reflectometer) DOI
  89. Bartkowiak, M; Kearley, GJ; Yethiraj, M and Mulders, AM, Symmetry of ferroelectric phase of SrTi18O3 determined by ab initio calculations, Phys. Rev. B 83(6), Art. No. 064102 (2011) (from Computing Cluster) DOI
  90. Chan, WK; Haverkate, LA; Borghols, WJH; Wagemaker, M; Picken, SJ; van Eck, ERH; Kentgens, APM; Johnson, MR; Kearley, GJ and Mulder, FM, Direct View on Nanoionic Proton Mobility, Adv. Funct. Mater. 21(8), 1364-1374 (2011) (from Computing Cluster) DOI
  91. Kirstein, O; Zhang, JF; Kisi, EH and Riley, DP, Ab Initio Phonon Dispersion Curves Used to Check Experimentally Determined Elastic Constants of the MAX Phase Ti3SiC2, Adv. Mater. Res. 275, 135-138 (2011) (from Computing Cluster) DOI
  92. Miiller, W; Avdeev, M; Zhou, Q; Studer, AJ; Kennedy, BJ; Kearley, GJ and Ling, CD, Spin-gap opening accompanied by a strong magnetoelastic response in the S=1 magnetic dimer system Ba3BiRu2O9, Phys. Rev. B 84(22), Art. No. 220406 (2011) (from Computing Cluster, Wombat) DOI
  93. Peterson, VK; Shoko, E and Kearley, GJ, The effect of host relaxation and dynamics on guest molecule dynamics in H2/tetrahydrofuran-hydrate, Faraday Discuss. 151, 37-46 (2011) (from Computing Cluster) DOI
  94. Sam G. Duyker, Lanthanoid coordination framework materials : thermal expansion, host-guest and electrochemical properties, Thesis submitted in fulfilment of the degree of Doctor of Philosophy, School of Chemistry, The University of Sydney, 2011. (from Computing Cluster, Echidna, Koala, Wombat)
  95. White, CE; Provis, JL; Kearley, GJ; Riley, DP and van Deventer, JSJ, Density functional modelling of silicate and aluminosilicate dimerisation solution chemistry, Dalton Trans. 40(6), 1348-1355 (2011) (from Computing Cluster) DOI
  96. Danilkin, SA; Yethiraj, M and Kearley, GJ, Phonon Dispersion in Superionic Copper Selenide: Observation of Soft Phonon Modes in Superionic Phase Transition, J. Phys. Soc. Jpn. 79, Supplement A, 25-28 (2010) (from Computing Cluster, Taipan) DOI
  97. Kutteh, R, Rigid body dynamics approach to Stokesian dynamics simulations of nonspherical particles, J. Chem. Phys 132(17), Art. No. 174107 (2010) (from Computing Cluster) DOI
  98. Ling, CD; Avdeev, M; Kharton, VV; Yaremchenko, AA; Macquart, RB and Hoelzel, M, Structures, Phase Transitions, Hydration, and Ionic Conductivity of Ba4Ta2O9, Chem. Mater. 22(2), 532-540 (2010) (from Computing Cluster, Echidna) DOI
  99. Peterson, VK; Corr, C; Kearley, GJ; Boswell, R and Izaola, Z, High Water Diffusivity in Low Hydration Plasma-Polymerised Proton Exchange Membranes, Mater. Sci. Forum 654-656, 2871-2874 (2010) (from Computing Cluster) DOI
  100. Peterson, VK; Kearley, GJ; Wu, Y; Ramirez-Cuesta, AJ; Kemner, E and Kepert, CJ, Local Vibrational Mechanism for Negative Thermal Expansion: A Combined Neutron Scattering and First-Principles Study, Angew. Chem. Int. Ed. Engl. 49(3), 585-588 (2010) (from Computing Cluster, Echidna) DOI
  101. Zbiri, M; Johnson, MR; Haverkate, L; Mulder, FM and Kearley, GJ, Molecular Modelling of Ground- and Excited-States Vibrations in Organic Conducting Devices: Hexakis(n-hexyloxy)triphenylene (HAT(6)) as Case Study, Aus. J. Chem. 63(3), 388-395 (2010) (from Computing Cluster) DOI
  102. Zbiri, M; Johnson, MR; Kearley, GJ and Mulder, FM, Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT(6), Theor. Chem. Acc. 125(3-6), 445-451 (2010) (from Computing Cluster) DOI
  103. Fontaine-Vive, F; Merzel, F; Johnson, MR and Kearley, GJ, Collagen and component polypeptides: Low frequency and amide vibrations, J. Chem. Phys 355(2-3), 141-148 (2009) (from Computing Cluster) DOI
  104. Juarez-Arellano, EA; Friedrich, A; Wilson, DJ; Wiehl, L; Morgenroth, W; Winkler, B; Avdeev, M; Macquart, RB and Ling, CD, Single-crystal structure of HoBaCo4 O7 at ambient conditions, at low temperature, and at high pressure, Phys. Rev. B 79(6), Art. No. 064109 (2009) (from Computing Cluster) DOI
  105. Ling, CD; Avdeev, M; Kutteh, R; Kharton, VV; Yaremchenko, AA; Fialkova, S; Sharma, N; Macquart, RB; Hoelzel, M and Gutmann, M, Structures, Phase Transitions, Hydration, and Ionic Conductivity of Ba4Nb2O9, Chem. Mater. 21(16), 3853-3864 (2009) (from Computing Cluster, Echidna) DOI
  106. Ling, CD; Rowda, B; Avdeev, M and Pullar, R, Structures, phase transitions and microwave dielectric properties of the 6H perovskites Ba3BSb2O9, B = Mg, Ca, Sr, Ba, J. Solid State Chem. 182(3), 479-483 (2009) (from Computing Cluster, Echidna) DOI
  107. Noren, L; Withers, RL; Goossens, DJ; Elcombe, M and Kearley, GJ, Coupled Li1+/Nb5+ and O2-/F- ordering on the Na and Cl sites of the average NaCl structure of Li4NbO4F, J. Solid State Chem. 182(5), 1109-1114 (2009) (from Computing Cluster) DOI
  108. Peterson, VK and Whitten, AE, Hydration Processes in Tricalcium Silicate: Application of the Boundary Nucleation Model to Quasielastic Neutron Scattering Data, J. Phys. Chem. C 113(6), 2347-2351 (2009) (from Computing Cluster) DOI
  109. Sharma, N; Macquart, RB; Christensen, M; Avdeev, M; Chen, YS and Ling, CD, Structure and crystal chemistry of fluorite-related Bi38Mo7O78 from single crystal X-ray diffraction and ab initio calculations, J. Solid State Chem. 182(6), 1312-1318 (2009) (from Computing Cluster) DOI
  110. Thorogood, GJ; Kennedy, BJ; Peterson, VK; Elcombe, MM; Kearley, GJ; Hanna, JV and Luca, V, Anomalous lattice parameter increase in alkali earth aluminium substituted tungsten defect pyrochlores, J. Solid State Chem. 182(3), 457-464 (2009) (from Computing Cluster, Wombat) DOI
  111. Van Eijck, L; Best, AS; Long, S; Fernandez-Alonso, F; MacFarlane, D; Forsyth, M and Kearley, GJ, Localized Relaxational Dynamics of Succinonitrile, J. Phys. Chem. C 113(33), 15007-15013 (2009) (from Computing Cluster) DOI
  112. White, CE; Provis, JL; Riley, DP; Kearley, GJ and van Deventer, JSJ, What Is the Structure of Kaolinite? Reconciling Theory and Experiment, J. Phys. Chem. B 113(19), 6756-6765 (2009) (from Computing Cluster) DOI
  113. Yakovlev, S; Avdeev, M and Mezouar, M, High-pressure structural behavior and equation of state of NaZnF3, J. Solid State Chem. 182(6), 1545-1549 (2009) (from Computing Cluster) DOI
  114. Rowda, B; Avdeev, M; Lee, PL; Henry, PF and Ling, CD, Structures of 6H perovskites Ba3CaSb2O9 and Ba3SrSb2O9 determined by synchrotron X-ray diffraction, neutron powder diffraction and ab initio calculations, Acta Crystallogr., Sect. B: Struct. Sci. 64, 154-159 (2008) (from Computing Cluster) DOI
  115. Saines, PJ; Spencer, JR; Kennedy, BJ and Avdeev, M, Structures and crystal chemistry of the double perovskites Ba(2)LnB'O-6 (Ln = lanthanide B' = Nb5+ and Ta5+): Part I. Investigation of Ba(2)LnTaO(6) using synchrotron X-ray and neutron powder diffraction, J. Solid State Chem. 180(11), 2991-3000 (2007) (from Computing Cluster) DOI