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Publications
Report Criteria
Instruments: Computing Cluster
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Avdeev, M, Crystal Chemistry of NaSICONs: Ideal Framework, Distortion, and Connection to Properties,
Chem. Mater.
33
(19), 7620-7632 (2021) (
from Computing Cluster
)
DOI
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
)
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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