Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy (Englisch)
- Neue Suche nach: Scarbath-Evers, Laura Katharina
- Neue Suche nach: Scarbath-Evers, Laura Katharina
- Neue Suche nach: Jähnigen, Sascha
- Neue Suche nach: Elgabarty, Hossam
- Neue Suche nach: Song, Chen
- Neue Suche nach: Narikawa, Rei
- Neue Suche nach: Matysik, Jörg
- Neue Suche nach: Sebastiani, Daniel
In:
Physical chemistry, chemical physics
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19
, 21
; 13882-13894
;
2017
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ISSN:
- Aufsatz (Zeitschrift) / Print
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Titel:Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy
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Beteiligte:Scarbath-Evers, Laura Katharina ( Autor:in ) / Jähnigen, Sascha / Elgabarty, Hossam / Song, Chen / Narikawa, Rei / Matysik, Jörg / Sebastiani, Daniel
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Erschienen in:Physical chemistry, chemical physics ; 19, 21 ; 13882-13894
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Verlag:
- Neue Suche nach: The Royal Soc. of Chemistry
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Erscheinungsort:Cambridge
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Erscheinungsdatum:2017
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ISSN:
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ZDBID:
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DOI:
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Medientyp:Aufsatz (Zeitschrift)
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Format:Print
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Sprache:Englisch
- Neue Suche nach: 35.10
- Weitere Informationen zu Basisklassifikation
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Schlagwörter:
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Klassifikation:
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Datenquelle:
Inhaltsverzeichnis – Band 19, Ausgabe 21
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Front cover| 2017
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Contents list| 2017
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Unscrambling micro-solvation of –COOH and –NH groups in neat dimethyl sulfoxide: insights from 1H-NMR spectroscopy and computational studiesTakis, Panteleimon G. / Papavasileiou, Konstantinos D. / Peristeras, Loukas D. / Boulougouris, Georgios C. / Melissas, Vasilios S. / Troganis, Anastassios N. et al. | 2017
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Time-resolved measurements of product formation in the low-temperature (550–675 K) oxidation of neopentane: a probe to investigate chain-branching mechanismEskola, Arkke J. / Antonov, Ivan O. / Sheps, Leonid / Savee, John D. / Osborn, David L. / Taatjes, Craig A. et al. | 2017
- 13731
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Time-resolved measurements of product formation in the low-temperature (550-675 K) oxidation of neopentane: a probe to investigate chain-branching mechanismElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01366cEskola, Arkke J et al. | 2017
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- 13746
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Adapting BODIPYs to singlet oxygen production on silica nanoparticlesElectronic supplementary information (ESI) available: Experimental procedures, 1H NMR and 13C NMR spectra, DSL results, FTIR spectra, pictures of NP in powder and in suspension, photophysical data of fluorescent NPs, calculations of the number of dye molecules and their intermolecular distance in the silica nanoparticle. See DOI: 10.1039/c7cp01333gEpelde-Elezcano, Nerea et al. | 2017
- 13756
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A van der Waals DFT study of chain length dependence of alkanethiol adsorption on Au(111): physisorption vs. chemisorptionMete, Ersen / Yortanlı, Merve / Danışman, Mehmet Fatih et al. | 2017
- 13767
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Microstructure degradation of Ni/CGO anodes for solid oxide fuel cells after long operation time using 3D reconstructions by FIB tomographyZekri, Atef / Knipper, Martin / Parisi, Jürgen / Plaggenborg, Thorsten et al. | 2017
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Microstructure degradation of Ni/CGO anodes for solid oxide fuel cells after long operation time using 3D reconstructions by FIB tomographyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02186kZekri, Atef et al. | 2017
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Mapping gas phase dipeptide motions in the far-infrared and terahertz domainMahé, Jérôme / Bakker, Daniël J. / Jaeqx, Sander / Rijs, Anouk M. / Gaigeot, Marie-Pierre et al. | 2017
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Mapping gas phase dipeptide motions in the far-infrared and terahertz domainElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00369bMahé, Jérôme et al. | 2017
- 13788
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Non-zeolitic properties of the dipeptide l-leucyl–l-leucine as a result of the specific nanostructure formationZiganshin, Marat A. / Safiullina, Aisylu S. / Ziganshina, Sufia A. / Gerasimov, Alexander V. / Gorbatchuk, Valery V. et al. | 2017
- 13788
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Non-zeolitic properties of the dipeptide l-leucyl-l-leucine as a result of the specific nanostructure formationElectronic supplementary information (ESI) available: Experimental and calculated powder diffractograms; TG/DSC/MS data of the products of l-leucyl-l-leucine saturation with guest vapors; AFM images of the crystals obtained from a pyridine solution on the HOPG surface; Powder diffraction data. See DOI: 10.1039/c7cp01393kZiganshin, Marat A et al. | 2017
- 13798
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Photoexcited Ag ejection from a low-temperature He cluster: a simulation study by nonadiabatic Ehrenfest ring-polymer molecular dynamicsSeki, Yusuke / Takayanagi, Toshiyuki / Shiga, Motoyuki et al. | 2017
- 13807
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Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localizationGao, Liang / Bu, Yuxiang et al. | 2017
- 13819
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The quasi-unchanged gas-phase molecular structures of the atmospheric aerosol precursor b-pinene and its oxidation product nopinoneNeeman, E. M. / Aviles-Moreno, J. R. / Huet, T. R. et al. | 2017
- 13819
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The quasi-unchanged gas-phase molecular structures of the atmospheric aerosol precursor β-pinene and its oxidation product nopinoneElectronic supplementary information (ESI) available: Fits: spectroscopy and structures. See DOI: 10.1039/c7cp01298eNeeman, E. M et al. | 2017
- 13819
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The quasi-unchanged gas-phase molecular structures of the atmospheric aerosol precursor β-pinene and its oxidation product nopinoneNeeman, E. M. / Avilés-Moreno, J.-R. / Huet, T. R. et al. | 2017
- 13828
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A theoretical study of low-lying singlet and triplet excited states of quinazoline, quinoxaline and phthalazine: insight into triplet formationEtinski, Mihajlo / Marian, Christel M. et al. | 2017
- 13838
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Mechanochemically induced sulfur doping in ZnO via oxygen vacancy formationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01489aDaiko, Y et al. | 2017
- 13838
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Mechanochemically induced sulfur doping in ZnO via oxygen vacancy formationDaiko, Y. / Schmidt, J. / Kawamura, G. / Romeis, S. / Segets, D. / Iwamoto, Y. / Peukert, W. et al. | 2017
- 13846
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Structural stability and intriguing electronic properties of two-dimensional transition metal dichalcogenide alloysElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01727hYuan, Xiao et al. | 2017
- 13846
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Structural stability and intriguing electronic properties of two-dimensional transition metal dichalcogenide alloysYuan, Xiao / Yang, Mingye / Wang, Lu / Li, Youyong et al. | 2017
- 13855
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Temporal analysis of blister evolution during anion intercalation in graphiteElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00481hYivlialin, R et al. | 2017
- 13855
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Temporal analysis of blister evolution during anion intercalation in graphiteYivlialin, R. / Bussetti, G. / Magagnin, L. / Ciccacci, F. / Duò, L. et al. | 2017
- 13860
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Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approachde Lima Batista, Ana P. / de Oliveira-Filho, Antonio G. S. / Galembeck, Sérgio E. et al. | 2017
- 13868
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Stability, electronic structure, and optical properties of protected gold-doped silver Ag29−xAux (x = 0–5) nanoclustersJuarez-Mosqueda, Rosalba / Malola, Sami / Häkkinen, Hannu et al. | 2017
- 13868
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Stability, electronic structure, and optical properties of protected gold-doped silver Ag29−xAux (x = 0-5) nanoclustersElectronic supplementary information (ESI) available: Fig. S1-S4 and Tables S1 and S2. See DOI: 10.1039/c7cp01440fJuarez-Mosqueda, Rosalba et al. | 2017
- 13875
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Reduced {001}-TiO2−x photocatalysts: noble-metal-free CO2 photoreduction for selective CH4 evolutionElectronic supplementary information (ESI) available: Preparation methods, characterization techniques, SEM images, photo of the samples, experimental and simulated EPR spectra, XPS spectra, HRTEM images, schematic diagram, HRTEM-EDS spectra and Raman spectra. See DOI: 10.1039/c7cp01212hFang, Wenzhang et al. | 2017
- 13875
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Reduced {001}-TiO2−x photocatalysts: noble-metal-free CO2 photoreduction for selective CH4 evolutionFang, Wenzhang / Khrouz, Lhoussain / Zhou, Yi / Shen, Bin / Dong, Chunyang / Xing, Mingyang / Mishra, Shashank / Daniele, Stéphane / Zhang, Jinlong et al. | 2017
- 13882
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Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopyScarbath-Evers, Laura Katharina / Jähnigen, Sascha / Elgabarty, Hossam / Song, Chen / Narikawa, Rei / Matysik, Jörg / Sebastiani, Daniel et al. | 2017
- 13895
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Role of Ni in hetero-architectured NiO/Ni composites for enhanced catalytic performanceAdhikari, Sangeeta / Madras, Giridhar et al. | 2017
- 13909
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The open-cubane oxo–oxyl coupling mechanism dominates photosynthetic oxygen evolution: a comprehensive DFT investigation on O–O bond formation in the S4 stateGuo, Yu / Li, Hui / He, Lan-Lan / Zhao, Dong-Xia / Gong, Li-Dong / Yang, Zhong-Zhi et al. | 2017
- 13924
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Computational analysis of site differences in selective aliphatic C–H hydroxylation by nonheme iron–oxo complexesWang, Jian / Zhao, Yuan-yuan / Lee, Po-Heng et al. | 2017
- 13931
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Effects of the asphaltene structure and the tetralin/heptane solvent ratio on the size and shape of asphaltene aggregatesLee, Hwankyu / Lee, Yong-Kul et al. | 2017
- 13941
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Intermediate phases during solid to liquid transitions in long-chain n-alkanesCorsetti, Stella / Rabl, Thoma / McGloin, David / Kiefer, Johanne et al. | 2017
- 13951
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Regular and red-shifted fluorescence of the donor-acceptor compound 5-(1H-pyrrole-1-yl)thiophenecarbonitrile (TCN) is efficiently quenched by internal modes of thiopheneElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01460kBohnwagner, Mercedes V et al. | 2017
- 13951
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Regular and red-shifted fluorescence of the donor–acceptor compound 5-(1H-pyrrole-1-yl)thiophenecarbonitrile (TCN) is efficiently quenched by internal modes of thiopheneBohnwagner, Mercedes V. / Burghardt, Irene / Dreuw, Andrea et al. | 2017
- 13960
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A computational study of the electronic properties, ionic conduction, and thermal expansion of Sm1−xAxCoO3 and Sm1−xAxCoO3−x/2 (A = Ba2+, Ca2+, Sr2+, and x = 0.25, 0.5) as intermediate temperature SOFC cathodesOlsson, Emilia / Aparicio-Anglès, Xavier / de Leeuw, Nora H. et al. | 2017
- 13970
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Symmetry-breaking charge transfer in the excited state of directly linked push–pull porphyrin arraysKim, Taeyeon / Kim, Jinseok / Mori, Hirotaka / Park, Seongchul / Lim, Manho / Osuka, Atsuhiro / Kim, Dongho et al. | 2017
- 13978
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Theoretical investigations into the charge transfer properties of thiophene α-substituted naphthodithiophene diimides: excellent n-channel and ambipolar organic semiconductorsJi, Li-Fei / Fan, Jian-Xun / Zhang, Shou-Feng / Ren, Ai-Min et al. | 2017
- 13978
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Theoretical investigations into the charge transfer properties of thiophene a-substituted naphthodithiophene diimides: excellent n-channel and ambipolar organic semiconductorsJi, L. F. / Fan, J. X. / Zhang, S. F. / Ren, A. M. et al. | 2017
- 13978
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Theoretical investigations into the charge transfer properties of thiophene α-substituted naphthodithiophene diimides: excellent n-channel and ambipolar organic semiconductorsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01114hJi, Li-Fei et al. | 2017
- 13994
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Hydrophobic hydration and anomalous diffusion of elastin in an ethanolic solutionPawar, Nisha / Kaushik, Priyanka / Bohidar, H. B. et al. | 2017
- 14030
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The effect of anions on the electrochemical properties of polyaniline for supercapacitorsXing, Ji / Liao, Maoying / Zhang, Chi / Yin, Min / Li, Dongdong / Song, Ye et al. | 2017
- 14042
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Gate-controlled heat generation in ZnO nanowire FETsPescaglini, Andrea / Biswas, Subhajit / Cammi, Davide / Ronning, Carsten / Holmes, Justin D. / Iacopino, Daniela et al. | 2017
- 14055
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Multichromophoric hybrid species made of perylene bisimide derivatives and Ru(ii) and Os(ii) polypyridine subunitsNastasi, Francesco / La Ganga, Giuseppina / Campagna, Sebastiano / Syrgiannis, Zoi / Rigodanza, Francesco / Vitale, Stefania / Licciardello, Antonino / Prato, Maurizio et al. | 2017
- 14066
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4N electron aromatic cycles in polycyclic hydrocarbonsMauksch, Michael / Tsogoeva, Svetlana B. et al. | 2017
- 14085
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Time-resolved signatures across the intramolecular response in substituted cyanine dyesNairat, Muath / Webb, Morgan / Esch, Michael P. / Lozovoy, Vadim V. / Levine, Benjamin G. / Dantus, Marco et al. | 2017
- 14096
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Influence of particle size and dielectric environment on the dispersion behaviour and surface plasmon in nickel nanoparticlesSharma, Vikash / Chotia, Chanderbhan / Tarachand, / Ganesan, Vedachalaiyer / Okram, Gunadhor S. et al. | 2017
- 14107
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Enhanced oxygen-release/storage properties of Pd-loaded Sr3Fe2O7-dBeppu, K. / Hosokawa, S. / Shibano, T. / Demizu, A. / Kato, K. / Wada, K. / Asakura, H. / Teramura, K. / Tanaka, T. et al. | 2017
- 14107
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Enhanced oxygen-release/storage properties of Pd-loaded Sr3Fe2O7−δBeppu, Kosuke / Hosokawa, Saburo / Shibano, Takuya / Demizu, Akito / Kato, Kazuo / Wada, Kenji / Asakura, Hiroyuki / Teramura, Kentaro / Tanaka, Tsunehiro et al. | 2017
- 14114
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CO2 adsorption on different organo-modified SBA-15 silicas: a multidisciplinary study on the effects of basic surface groupsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08048kGatti, G et al. | 2017
- 14114
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CO2 adsorption on different organo-modified SBA-15 silicas: a multidisciplinary study on the effects of basic surface groupsGatti, G. / Costenaro, D. / Vittoni, C. / Paul, G. / Crocellà, V. / Mangano, E. / Brandani, S. / Bordiga, S. / Cossi, M. / Marchese, L. et al. | 2017
- 14129
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Untangling surface oxygen exchange effects in YBa2Cu3O6+x thin films by electrical conductivity relaxationCayado, P. / Sánchez-Valdés, C. F. / Stangl, A. / Coll, M. / Roura, P. / Palau, A. / Puig, T. / Obradors, X. et al. | 2017
- 14141
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How is charge transport different in ionic liquids? The effect of high pressureWojnarowska, Z. / Thoms, E. / Blanchard, B. / Tripathy, S. N. / Goodrich, P. / Jacquemin, J. / Knapik-Kowalczuk, J. / Paluch, M. et al. | 2017
- 14141
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How is charge transport different in ionic liquids? The effect of high pressureElectronic supplementary information (ESI) available: Synthesis and NMR spectra of samples and COSMOthermX calculations. See DOI: 10.1039/c6cp08592jWojnarowska, Z et al. | 2017
- 14148
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Adsorption of C2 gases over CeO2-based catalysts: synergism of cationic sites and anionic vacanciesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01207aPadole, Manjusha C et al. | 2017
- 14148
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Adsorption of C2 gases over CeO2-based catalysts: synergism of cationic sites and anionic vacanciesPadole, Manjusha C. / Gangwar, Bhanu P. / Pandey, Aman / Singhal, Aditi / Sharma, Sudhanshu / Deshpande, Parag A. et al. | 2017
- 14170
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Generation of large spin and valley currents in a quantum pump based on molybdenum disulfideKhani, H. / Esmaeilzadeh, M. / Kanjouri, F. et al. | 2017
- 14178
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Ultrathin CoOx-modified hematite with low onset potential for solar water oxidationDu, Chun / Wang, Jun / Liu, Xiao / Yang, Jie / Cao, Kun / Wen, Yanwei / Chen, Rong / Shan, Bin et al. | 2017
- 14178
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Ultrathin CoOx-modified hematite with low onset potential for solar water oxidationElectronic supplementary information (ESI) available: SEM and TEM of hematite, J-V curves before and after stability test, PEC studies on hematite with different ALD cycles of CoOx, J-V curve on hematite with CoOx deposited at high temperature, XPS data of O 1s, chopped J-V curves and CV scans on CoOx modified hematite, J-V curves with different scan directions, dark J-V and EIS plots on hematite with various ALD cycles of CoOx, J-V curves on composite hematite with post annealing. See DOI: 10.1039/c7cp01588gDu, Chun et al. | 2017
- 14185
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Correction: A new potential for methylammonium lead iodideHandley, C. M. / Freeman, C. L. et al. | 2017
- 14187
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Inside back cover| 2017
- 14188
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Back cover| 2017
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Photoexcited Ag ejection from a low-temperature He cluster: a simulation study by nonadiabatic Ehrenfest ring-polymer molecular dynamicsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00888kSeki, Yusuke et al. | 2017
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Oxygen diffusion in ceria doped with rare-earth elementsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06460dNilsson, Johan O et al. | 2017
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The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A-T and A-U base pairsElectronic supplementary information (ESI) available: Energy decomposition analysis and charge decomposition analysis. Cartesian coordinates of all species will be made available at http://iochem-bd.org. See DOI: 10.1039/c7cp00397hCastro, Abril C et al. | 2017
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Tailoring the structure and thermoelectric properties of BaTiO3via Eu2+ substitutionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00020kXiao, Xingxing et al. | 2017
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Computational analysis of site differences in selective aliphatic C-H hydroxylation by nonheme iron-oxo complexesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01479aWang, Jian et al. | 2017
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Influence of particle size and dielectric environment on the dispersion behaviour and surface plasmon in nickel nanoparticlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01769cSharma, Vikash et al. | 2017
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Untangling surface oxygen exchange effects in YBa2Cu3O6+x thin films by electrical conductivity relaxationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01855jCayado, P et al. | 2017
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Ultrafast IR spectroscopy of photo-induced electron transfer in self-assembled donor-acceptor coordination cagesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02253kAhrens, J et al. | 2017
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Methyl-functionalized MoS2 nanosheets with reduced lattice breathing for enhanced pseudocapacitive sodium storageElectronic supplementary information (ESI) available: SEM, TEM and HRTEM images and SAED pattern of the pristine MoS2; FTIR results of M-MoS2, MoS2 and methanol; Raman spectra of M-MoS2 and MoS2; the discharge/charge curves of M-MoS2 and MoS2 at a current density of 1 A g−1; the rate performances of M-MoS2 and MoS2; log(i) vs. log(v) plots and the capacitive contributions analysis results of M-MoS2 and MoS2, and the morphology of M-MoS2 after cycling. See DOI: 10.1039/c7cp00990aHuang, Lei et al. | 2017