Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study (Englisch)
- Neue Suche nach: Noel, Yves
- Neue Suche nach: De La Pierre, Marco
- Neue Suche nach: Zicovich-Wilson, Claudio M.
- Neue Suche nach: Orlando, Roberto
- Neue Suche nach: Dovesi, Roberto
- Neue Suche nach: Noel, Yves
- Neue Suche nach: De La Pierre, Marco
- Neue Suche nach: Zicovich-Wilson, Claudio M.
- Neue Suche nach: Orlando, Roberto
- Neue Suche nach: Dovesi, Roberto
In:
PCCP. Physical Chemistry Chemical Physics - An International Journal
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16
, 26
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13390-13401
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2014
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ISSN:
- Aufsatz (Zeitschrift) / Print
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Titel:Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study
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Beteiligte:Noel, Yves ( Autor:in ) / De La Pierre, Marco ( Autor:in ) / Zicovich-Wilson, Claudio M. ( Autor:in ) / Orlando, Roberto ( Autor:in ) / Dovesi, Roberto ( Autor:in )
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Erschienen in:PCCP. Physical Chemistry Chemical Physics - An International Journal ; 16, 26 ; 13390-13401
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Verlag:
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Erscheinungsdatum:2014
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Format / Umfang:12 Seiten, 63 Quellen
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ISSN:
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Coden:
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DOI:
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Medientyp:Aufsatz (Zeitschrift)
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Format:Print
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Sprache:Englisch
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Schlagwörter:
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Datenquelle:
Inhaltsverzeichnis – Band 16, Ausgabe 26
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Outside front cover| 2014
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Inside front cover| 2014
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Contents list| 2014
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Ultrafast solvation dynamics and charge transfer reactions in room temperature ionic liquidsNagasawa, Yutaka / Miyasaka, Hiroshi et al. | 2014
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Low-temperature combustion chemistry of novel biofuels: resonance-stabilized QOOH in the oxidation of diethyl ketoneScheer, Adam M. / Welz, Oliver / Zádor, Judit / Osborn, David L. / Taatjes, Craig A. et al. | 2014
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Interactions between alkanes and aromatic molecules: a rotational study of pyridine–methaneGou, Qian / Spada, Lorenzo / Vallejo-López, Montserrat / Lesarri, Alberto / Cocinero, Emilio J. / Caminati, Walther et al. | 2014
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Competition between excited state proton and OH− transport via a short water wire: solvent effects open the gateBekçioğlu, Gül / Allolio, Christoph / Ekimova, Maria / Nibbering, Erik T. J. / Sebastiani, Daniel et al. | 2014
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Manipulating and probing enzymatic conformational fluctuations and enzyme–substrate interactions by single-molecule FRET-magnetic tweezers microscopyGuo, Qing / He, Yufan / Lu, H. Peter et al. | 2014
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Surfactant-assisted direct electron transfer between multi-copper oxidases and carbon nanotube-based porous electrodesOgawa, Yudai / Yoshino, Syuhei / Miyake, Takeo / Nishizawa, Matsuhiko et al. | 2014
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A Raman spectroscopic study of the carbon deposition mechanism on Ni/CGO electrodes during CO/CO2 electrolysisDuboviks, V. / Maher, R. C. / Kishimoto, M. / Cohen, L. F. / Brandon, N. P. / Offer, G. J. et al. | 2014
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Spontaneous dimer states of the Aβ21–30 decapeptideSmith, Micholas Dean / Srinivasa Rao, J. / Cruz, Lui et al. | 2014
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Spontaneous dimer states of the Ab21-30 decapeptideSmith, M. / SrinivasaRao, J. / Cruz, L. et al. | 2014
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Filament theory based WORM memory devices using aluminum/poly(9-vinylcarbazole)/aluminum structuresSuresh, Aswin / Krishnakumar, Govind / Namboothiry, Manoj A. G. et al. | 2014
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Enhanced piezoelectric and mechanical properties of AlN-modified BaTiO3 composite ceramicsXu, Dan / Wang, Lidong / Li, Weili / Wang, Wei / Hou, Yafei / Cao, Wenping / Feng, Yu / Fei, Weidong et al. | 2014
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Enhanced piezoelectric and mechanical properties of AIN-modified BaTiO3 composite ceramicsXu, Dan / Wang, Lidong / Li, Weili / Wang, Wei / Hou, Yafei / Cao, Wenping / Feng, Yu / Fei, Weidong et al. | 2014
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High energy conformers of M+(APE)(H2O)0–1Ar0–1 clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopyBrites, V. / Nicely, A. L. / Sieffert, N. / Gaigeot, M.-P. / Lisy, J. M. et al. | 2014
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Specific rotation of monosaccharides: a global property bringing local informationFrança, Bruno A. / da Silva, Clarissa O. et al. | 2014
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A study on the versatility of metallacycles in host–guest chemistry: Interactions in halide-centered hexanuclear copper(ii) pyrazolate complexesPonce-Vargas, Miguel / Muñoz-Castro, Alvaro et al. | 2014
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Complexes formed between DNA and poly(amido amine) dendrimers of different generations – modelling DNA wrapping and penetrationQamhieh, Khawla / Nylander, Tommy / Black, Camilla F. / Attard, George S. / Dias, Rita S. / Ainalem, Marie-Louise et al. | 2014
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The use of UV/ozone-treated MoS2 nanosheets for extended air stability in organic photovoltaic cellsLe, Quyet Van / Nguyen, Thang Phan / Jang, Ho Won / Kim, Soo Young et al. | 2014
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Time-resolved fluorescence spectroscopy study of excited state dynamics of alkyl- and benzo-substituted triphyrin(2.1.1)Iima, Yusuke / Kuzuhara, Daiki / Xue, Zhao-Li / Akimoto, Seiji / Yamada, Hiroko / Tominaga, Keisuke et al. | 2014
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Spectral evidence for hydrogen-induced reversible segregation of CO adsorbed on titania-supported rhodiumPanayotov, D. / Mihaylov, M. / Nihtianova, D. / Spassov, T. / Hadjiivanov, K. et al. | 2014
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Electron transfers in a TiO2-containing MOR zeolite: synthesis of the nanoassemblies and application using a probe chromophore moleculeLegrand, A. / Moissette, A. / Hureau, M. / Casale, S. / Massiani, P. / Vezin, H. / Mamede, A. S. / Batonneau-Gener, I. et al. | 2014
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Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional studyTsai, Charlie / Chan, Karen / Abild-Pedersen, Frank / Nørskov, Jens K. et al. | 2014
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Molecular mechanics of elastic and bendable caffeine co-crystalsChen, Chun-Teh / Ghosh, Soumyajit / Malla Reddy, C. / Buehler, Markus J. et al. | 2014
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Non-linear infrared spectroscopy of the water bending mode: direct experimental evidence of hydration shell reorganization?Chuntonov, Lev / Kumar, Revati / Kuroda, Daniel G. et al. | 2014
- 13182
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Nanostructure of an ionic liquid–glycerol mixtureMurphy, Thoma / Hayes, Robert / Imberti, Silvia / Warr, Gregory G. / Atkin, Rob et al. | 2014
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The anchoring effect on the spin transport properties and I–V characteristics of pentacene molecular devices suspended between nickel electrodesCaliskan, S. / Laref, A. et al. | 2014
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Hydrogen activation on Pt–Sn nanoalloys supported on mixed Sn–Ce oxide filmsNeitzel, Armin / Lykhach, Yaroslava / Skála, Tomáš / Tsud, Nataliya / Johánek, Viktor / Vorokhta, Mykhailo / Prince, Kevin C. / Matolín, Vladimír / Libuda, Jörg et al. | 2014
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Ozonolysis of methyl oleate monolayers at the air–water interface: oxidation kinetics, reaction products and atmospheric implicationsPfrang, Christian / Sebastiani, Federica / Lucas, Claire O. M. / King, Martin D. / Hoare, Ioan D. / Chang, Debby / Campbell, Richard A. et al. | 2014
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3D visualization of inhomogeneous multi-layered structure and Young's modulus of the solid electrolyte interphase (SEI) on silicon anodes for lithium ion batteriesZheng, Jieyun / Zheng, Hao / Wang, Rui / Ben, Liubin / Lu, Wei / Chen, Liwei / Chen, Liquan / Li, Hong et al. | 2014
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Thermodynamics of 4,4prime-stilbenedicarboxylic acid monolayer self-assembly at the nonanoic acid-graphite interfaceSong, W. / Martsinovich, N. / Heckl, W. M. / Lackinger, M. et al. | 2014
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Thermodynamics of 4,4′-stilbenedicarboxylic acid monolayer self-assembly at the nonanoic acid–graphite interfaceSong, W. / Martsinovich, N. / Heckl, W. M. / Lackinger, M. et al. | 2014
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Significance of β-dehydrogenation in ethanol electro-oxidation on platinum doped with Ru, Rh, Pd, Os and IrSheng, Tian / Lin, Wen-Feng / Hardacre, Christopher / Hu, P. et al. | 2014
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Significance of b-dehydrogenation in ethanol electro-oxidation on platinum doped with Ru, Rh, Pd, Os and IrSheng, T. / Lin, W. F. / Hardacre, C. / Hu, P. et al. | 2014
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Correlation of intercalation potential with d-electron configurations for cathode compounds of lithium-ion batteriesChen, Zhenlian / Zhang, Caixia / Zhang, Zhiyong / Li, Jun et al. | 2014
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Are all polar molecules hydrophilic? Hydration numbers of nitro compounds and nitriles in aqueous solutionSagawa, Naoya / Shikata, Toshiyuki et al. | 2014
- 13271
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Molecular dynamics simulations of the structure of the graphene–ionic liquid/alkali salt mixtures interfaceMéndez-Morales, Trinidad / Carrete, Jesú / Pérez-Rodríguez, Martín / Cabeza, Óscar / Gallego, Luis J. / Lynden-Bell, Ruth M. / Varela, Luis M. et al. | 2014
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Sorting particles with nanoscale thermophoretic devices: how efficient is it?Lervik, Ander / Bresme, Fernando et al. | 2014
- 13287
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All for one and one for all: accommodating an extra electron in C60Klaiman, Shachar / Gromov, Evgeniy V. / Cederbaum, Lorenz S. et al. | 2014
- 13294
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Modeling of photoactive conjugated donor–acceptor copolymers: the effect of the exact HF exchange in DFT functionals on geometries and gap energies of oligomer and periodic modelsNiskanen, M. / Hukka, T. I. et al. | 2014
- 13306
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Template-assisted nano-patterning of magnetic core–shell particles in gradient fieldsXue, Xiaozheng / Furlani, Edward P. et al. | 2014
- 13318
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Dissociation rates of H2 on a Ni(100) surface: the role of the physisorbed stateWang, Wenji / Zhao, Yi et al. | 2014
- 13329
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Electronic and structural study of Pt-modified Au vicinal surfaces: a model system for Pt–Au catalystsPrieto, Mauricio J. / Carbonio, Emilia A. / Fatayer, Shadi / Landers, Richard / Siervo, Abner de et al. | 2014
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Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydrationWiddifield, Cory M. / Moudrakovski, Igor / Bryce, David L. et al. | 2014
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Isolation of the CH3&z.rad; rotor in a thermally stable inert matrix: first characterization of the gradual transition from classical to quantum behaviour at low temperaturesBuscarino, G. / Alessi, A. / Agnello, S. / Boizot, B. / Gelardi, F. M. / Boscaino, R. et al. | 2014
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Effect of enzymatic orientation through the use of syringaldazine molecules on multiple multi-copper oxidase enzymesUlyanova, Yevgenia / Babanova, Sofia / Pinchon, Erica / Matanovic, Ivana / Singhal, Sameer / Atanassov, Plamen et al. | 2014
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Organic soluble and uniform film forming oligoethylene glycol substituted BODIPY small molecules with improved hole mobilitySingh, Saumya / Venugopalan, Vijay / Krishnamoorthy, Kothandam et al. | 2014
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Electronic and magnetic properties of honeycomb transition metal monolayers: first-principles insightsLi, Xinru / Dai, Ying / Ma, Yandong / Huang, Baibiao et al. | 2014
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Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT studyNoël, Yve / De La Pierre, Marco / Zicovich-Wilson, Claudio M. / Orlando, Roberto / Dovesi, Roberto et al. | 2014
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Synthesis of free-standing, curved Si nanowires through mechanical failure of a catalyst during metal assisted chemical etchingLai, Chang Quan / Choi, W. K. et al. | 2014
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The nanocomposite of polyaniline and nitrogen-doped layered HTiNbO5 with excellent visible-light photocatalytic performanceLiu, Chao / Wu, Liang / Chen, Jing / Liang, Ji-yuan / Li, Chang-shun / Ji, Hong-mei / Hou, Wen-hua et al. | 2014
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Single molecule confocal fluorescence lifetime correlation spectroscopy for accurate nanoparticle size determinationChon, Bonghwan / Briggman, Kimberly / Hwang, Jeeseong et al. | 2014
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Aqueous Fe2S2 cluster: structure, magnetic coupling, and hydration behaviour from Hubbard U density functional theoryTerranova, Umberto / de Leeuw, Nora H. et al. | 2014
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Improved H2S gas sensing properties of ZnO nanorods decorated by a several nm ZnS thin layerQi, Gaocan / Zhang, Li / Yuan, Zhihao et al. | 2014
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Controlled synthesis, photoluminescence, and the quantum cutting mechanism of Eu3+ doped NaYbF4 nanotubesWang, Xiangfu / Liu, Chun-sheng / Yu, Tonghui / Yan, Xiaohong et al. | 2014
- 13447
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Aqueous solutions of tetraalkylammonium halides: ion hydration, dynamics and ion–ion interactions in light of steric effectsBhowmik, Debsindhu / Malikova, Natalie / Mériguet, Guillaume / Bernard, Olivier / Teixeira, José / Turq, Pierre et al. | 2014
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Probing the microenvironment of unimicelles constituted of amphiphilic hyperbranched polyethyleneimine using 1-methyl-8-oxyquinolinium betainePicco, Agustín S. / Silbestri, Gustavo F. / Falcone, R. Darío / Azzaroni, Omar / Ceolín, Marcelo / Correa, N. Mariano et al. | 2014
- 13465
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Why the photocatalytic activity of Mo-doped BiVO4 is enhanced: a comprehensive density functional studyDing, Kaining / Chen, Bin / Fang, Zhenxing / Zhang, Yongfan / Chen, Zhongfang et al. | 2014
- 13477
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Defect-induced semiconductor to metal transition in graphene monoxideWoo, Jungwook / Yun, Kyung-Han / Cho, Sung Beom / Chung, Yong-Chae et al. | 2014
- 13483
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Photoconversion of 6,13-α-diketopentacene in the crystalline phaseMasuo, Sadahiro / Tanaka, Katsuki / Oe, Mariko / Yamada, Hiroko et al. | 2014
- 13483
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Photoconversion of 6,13-a-diketopentacene in the crystalline phaseMasuo, S. / Tanaka, K. / Oe, M. / Yamada, H. et al. | 2014
- 13489
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Molecular dynamics study of the effect of alkyl chain length on melting points of [CnMIM][PF6] ionic liquidsZhang, Yong / Maginn, Edward J. et al. | 2014
- 13500
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New ab initio potential energy surfaces for the ro-vibrational excitation of OH(X2P) by HeKalugina, Y. / Lique, F. / Marinakis, S. et al. | 2014
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New ab initio potential energy surfaces for the ro-vibrational excitation of OH(X2Π) by HeKalugina, Yulia / Lique, Françoi / Marinakis, Saranto et al. | 2014
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The effect of nitrogen doping on mercury oxidation/chemical adsorption on the CuCo2O4(110) surface: a molecular-level descriptionMei, Zhijian / Fan, Maohong / Zhang, Ruiqing / Shen, Zhemin / Wang, Wenhua et al. | 2014
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Iron near absorption edge X-ray spectroscopy at aqueous-membrane interfacesWang, Wenjie / Kuzmenko, Ivan / Vaknin, David et al. | 2014
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The local structure of PdxCe1−xO2−x−δ solid solutionsGulyaev, R. V. / Kardash, T. Yu. / Malykhin, S. E. / Stonkus, O. A. / Ivanova, A. S. / Boronin, A. I. et al. | 2014
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The local structure of PdxCe1-xO2-x-d solid solutionsGulyaev, R. V. / Kardash, T. Y. / Malykhin, S. E. / Stonkus, O. A. / Ivanova, A. S. / Boronin, A. I. et al. | 2014
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Back cover| 2014