PCCP. Physical Chemistry Chemical Physics - An International Journal
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
- 63
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Temperature dependent structural, vibrational and magnetic properties of K3Gd5(PO4)6Electronic supplementary information (ESI) available: Refined structural parameters of K3Gd5(PO4)6 and typical inetratomic distances at representative temperatures (ESI-I, II, III and VII). Crystallographic information files (cif) for the structural data and interatomic distances at all temperatures are given in ESI-IV (cif file) and ESI-V (xlsx file), respectively. TG-DTA plots and variation of unit cell volume with temperature are given in ESI-VI and ESI-VIII, respectively. Raman modes and their temperature coefficients and mode Grüneisen parameters are given in ESI-IX. Field dependent magnetization of K3Gd5(PO4)6 is given in ESI-X. See DOI: 10.1039/c6cp08086cBevara, Samatha et al. | 2017
- 6006
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Time-resolved terahertz spectroscopy reveals the influence of charged sensitizing quantum dots on the electron dynamics in ZnON., Sesha Bamini / Němec, Hynek / Žídek, Karel et al. | 2017
- 69
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A common mechanism for coenzyme cobalamin-dependent reductive dehalogenasesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08659dJohannissen, Linus O et al. | 2017
- 575
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Two-photon absorption of BF2-carrying compounds: insights from theory and experimentElectronic supplementary information (ESI) available. CCDC 1520867 and 1520868. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp00063dBednarska, Joanna et al. | 2017
- 579
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Peptide-functionalized semiconductor surfaces: strong surface electronic effects from minor alterations to backbone compositionElectronic supplementary information (ESI) available: Experimental procedures; and 1H NMR and 13C NMR spectra of the final purified products (PDF). See DOI: 10.1039/c6cp07198hMatmor, Maayan et al. | 2017
- 583
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Massive dihydrogen uptake by anionic carbon chainsElectronic supplementary information (ESI) available: Optimized geometries, QTAIM and MESP figures, relevant tables, correlation plots, etc. See DOI: 10.1039/c6cp07722fDella, Therese Davis et al. | 2017
- 586
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Spectroscopic evidence that Li doping creates shallow VZn in ZnOElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08012jLv, Jinpeng et al. | 2017
- 587
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Asymmetric response of ferroelectric/metal oxide heterojunctions for catalysis arising from interfacial chemistryElectronic supplementary information (ESI) available: Details on the theoretical calculation of the OER Gibbs free energy profile. See DOI: 10.1039/c6cp06700jIyer, Ashwathi A et al. | 2017
- 5880
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Origin of the low grain boundary conductivity in lithium ion conducting perovskites: Li3xLa0.67−xTiO3Wu, Jian-Fang / Guo, Xin et al. | 2017
- 596
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Selective solute adsorption and partitioning around single PNIPAM chainsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08366hKandu, Matej et al. | 2017
- 613
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In situ study of oxidation states of platinum nanoparticles on a polymer electrolyte fuel cell electrode by near ambient pressure hard X-ray photoelectron spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06634hTakagi, Yasumasa et al. | 2017
- 613
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Sizable dynamics in small pores: CO2 location and motion in the α-Mg formate metal-organic frameworkElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00199aLu, Yuanjun et al. | 2017
- 615
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Correlation of the structural information obtained for europium-chelate ensembles from gas-phase photoluminescence and ion-mobility spectroscopy with density-functional computations and ligand-field theoryElectronic supplementary information (ESI) available: Synthesis description. Experimental setup description. Density-functional and ligand-field computations. Symmetry assessment using the shape factor. Structures in XYZ format. See DOI: 10.1039/c6cp04656hGreisch, Jean-François et al. | 2017
- 6022
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SANS investigation of water adsorption in tunable cyclodextrin-based polymeric hydrogelsRossi, B. / Paciaroni, A. / Venuti, V. et al. | 2017
- 626
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Molecular aggregation of naphthalimide organic semiconductors assisted by amphiphilic and lipophilic interactions: a joint theoretical and experimental studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06819gArrechea-Marcos, I et al. | 2017
- 6051
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On the mechanism of gas adsorption for pristine, defective and functionalized grapheneYou, Y. / Deng, J. / Tan, X. et al. | 2017
- 657
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Graphene quantum dot incorporated perovskite films: passivating grain boundaries and facilitating electron extractionElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06953cFang, Xiang et al. | 2017
- 664
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FbpA iron storage and release are governed by periplasmic microenvironmentsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06961dSensoy, Ozge et al. | 2017
- 676
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Aluminium and magnesium insertion in sulfur-based spinels: a first-principles studyElectronic supplementary information (ESI) available: Electronic structure analysis and cathode reactions used to calculate insertion voltage. See DOI: 10.1039/c6cp08284jKulish, Vadym V et al. | 2017
- 682
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Reduced graphene oxide/liquid crystalline oligomer composites based on reversible covalent chemistryElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07622jZhang, Xiaodong et al. | 2017
- 5679
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Front cover| 2017
- 5681
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Contents list| 2017
- 5699
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Alpha-tocopherol inhibits pore formation in oxidized bilayersBoonnoy, Phansiri / Karttunen, Mikko / Wong-ekkabut, Jirasak et al. | 2017
- 5705
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Two-photon absorption of BF2-carrying compounds: insights from theory and experimentBednarska, Joanna / Zaleśny, Robert / Wielgus, Małgorzata et al. | 2017
- 5709
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Peptide-functionalized semiconductor surfaces: strong surface electronic effects from minor alterations to backbone compositionMatmor, Maayan / Lengyel, George A. / Horne, W. Seth et al. | 2017
- 5715
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Observation of charge transfer cascades in a-Fe2O3/IrOx photoanodes by operando X-ray absorption spectroscopyMinguzzi, A. / Naldoni, A. / Lugaresi, O. et al. | 2017
- 5715
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Observation of charge transfer cascades in α-Fe2O3/IrOx photoanodes by operando X-ray absorption spectroscopyMinguzzi, Alessandro / Naldoni, Alberto / Lugaresi, Ottavio et al. | 2017
- 5721
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DNA-protected silver emitters: charge dependent switching of fluorescenceBerdakin, Matía / Taccone, Martin I. / Pino, Gustavo A. et al. | 2017
- 5727
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Achieving enhanced ionic mobility in nanoporous silica by controlled surface interactionsGaraga, Mounesha Nagendrachar / Aguilera, Lui / Yaghini, Negin et al. | 2017
- 5737
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Singlet fission in pancake-bonded systemsIto, S. / Nagami, T. / Nakano, M. et al. | 2017
- 5737
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Singlet fission in pancake-bonded systemsElectronic supplementary information (ESI) available: Electronic coupling matrix elements along the other slip-stack axis for 14, FE and CT populations in eigenstates, and comparison between exact eigenvalues and effective energies. See DOI: 10.1039/c6cp07641fIto, S et al. | 2017
- 5746
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Three dimensional MOF-sponge for fast dynamic adsorptionElectronic supplementary information (ESI) available: TGA of the DMSO-treated sponge, chemical reactions, calculations, comparison of the adsorbents, preparation and characterization of ZIF-8-sponge, pore distribution and comparison of the MOF-sponge with MOF powders. See DOI: 10.1039/c6cp06617hLi, Huizeng et al. | 2017
- 5746
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Three dimensional MOF–sponge for fast dynamic adsorptionLi, Huizeng / Li, Mingzhu / Li, Wenbo et al. | 2017
- 5753
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Type-inversion as a working mechanism of high voltage MAPbBr3(Cl)-based halide perovskite solar cellsKedem, Nir / Kulbak, Michael / Brenner, Thomas M. et al. | 2017
- 5763
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The role of tachysterol in vitamin D photosynthesis – a non-adiabatic molecular dynamics studyCisneros, Cecilia / Thompson, Travi / Baluyot, Noel et al. | 2017
- 5778
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On the twinning in ZnPdIvarsson, Dennis C. A. / Burkhardt, Ulrich / Heggen, Marc et al. | 2017
- 5786
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Detection of electron tunneling across plasmonic nanoparticle–film junctions using nitrile vibrationsWang, Hao / Yao, Kun / Parkhill, John A. et al. | 2017
- 5797
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Variations of thermoelectric performance by electric fields in bilayer MX2 (M = W, Mo; X = S, Se)Wang, Rui-Ning / Dong, Guo-Yi / Wang, Shu-Fang et al. | 2017
- 5806
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Spectroscopic evidence that Li doping creates shallow VZn in ZnOLv, Jinpeng / Liu, Yuan et al. | 2017
- 5813
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Density functional based simulations of proton permeation of graphene and hexagonal boron nitrideKroes, J. M. H. / Fasolino, A. / Katsnelson, M. I. et al. | 2017
- 5818
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Large change in thermopower with temperature driven p–n type conduction switching in environment friendly BaxSr2−xTi0.8Fe0.8Nb0.4O6 double perovskitesRoy, Pinku / Waghmare, Vikram / Tanwar, Khagesh et al. | 2017
- 5830
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Massive dihydrogen uptake by anionic carbon chainsDella, Therese Davi / Suresh, Cherumuttathu H. et al. | 2017
- 5839
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Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theoryBao, Junwei Luca / Zhang, Xin / Xu, Xuefei et al. | 2017
- 5855
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Measuring the surface diffusivity of argon in nanoporous carbonMi, Xi / Shi, Yunfeng et al. | 2017
- 5861
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Vibrationally-resolved spectroscopic studies of electronically excited states of 1,8-naphthalic anhydride and 1,8-naphthalimide: a delicate interplay between one ππ* and two nπ* statesMaltseva, Elena / Amirjalayer, Saeed / Buma, Wybren Jan et al. | 2017
- 5861
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Vibrationally-resolved spectroscopic studies of electronically excited states of 1,8-naphthalic anhydride and 1,8-naphthalimide: a delicate interplay between one pp* and two np* statesMaltseva, E. / Amirjalayer, S. / Buma, W. et al. | 2017
- 5870
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Asymmetric response of ferroelectric/metal oxide heterojunctions for catalysis arising from interfacial chemistryIyer, Ashwathi A. / Ertekin, Elif et al. | 2017
- 5888
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Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosineCarlos Borin, Antonio / Mai, Sebastian / Marquetand, Philipp et al. | 2017
- 5895
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Emergence of polar order and tilt in terephthalate based bent-core liquid crystalsSebastián, Nerea / Belau, Sebastian / Eremin, Alexey et al. | 2017
- 5906
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Selective solute adsorption and partitioning around single PNIPAM chainsKanduč, Matej / Chudoba, Richard / Palczynski, Karol et al. | 2017
- 5917
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Electrical anharmonicity in hydrogen bonded systems: complete interpretation of the IR spectra of the Cl–H⃑ stretching band in the gaseous (CH3)2O⋯HCl complexRekik, Najeh et al. | 2017
- 5932
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Diradicalized biphenyl derivative carbon-based material molecules: exploring the tuning effects on magnetic couplingsFeng, Yiwei / Zhang, Fengying / Song, Xinyu et al. | 2017
- 5944
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Energy decomposition analysis in an adiabatic pictureMao, Yuezhi / Horn, Paul R. / Head-Gordon, Martin et al. | 2017
- 5944
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Energy decomposition analysis in an adiabatic pictureElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08039aMao, Yuezhi et al. | 2017
- 5959
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Microseconds, milliseconds and seconds: deconvoluting the dynamic behaviour of planar perovskite solar cellsPockett, Adam / Eperon, Giles E. / Sakai, Nobuya et al. | 2017
- 5971
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Interpretation of Tolman electronic parameters in the light of natural orbitals for chemical valenceArdizzoia, G. Attilio / Brenna, Stefano et al. | 2017
- 5979
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Slip on a particle surface as the possible origin of shear thinning in non-Brownian suspensionsKroupa, Martin / Soos, Miroslav / Kosek, Juraj et al. | 2017
- 5985
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Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamicsEckhard, J. F. / Neuwirth, D. / Panosetti, C. et al. | 2017
- 5994
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Solid–liquid and liquid–solid transitions in metal nanoparticlesHou, M. et al. | 2017
- 6013
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In situ study of oxidation states of platinum nanoparticles on a polymer electrolyte fuel cell electrode by near ambient pressure hard X-ray photoelectron spectroscopyTakagi, Yasumasa / Wang, Heng / Uemura, Yohei et al. | 2017
- 6030
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Temperature dependent structural, vibrational and magnetic properties of K3Gd5(PO4)6Bevara, Samatha / Achary, S. Nagabhusan / Mishra, Karuna Kara et al. | 2017
- 6042
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Integer, fractional, and anomalous quantum Hall effects explained with Eyring's rate process theory and free volume conceptHao, Tian et al. | 2017
- 6057
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Graphene quantum dot incorporated perovskite films: passivating grain boundaries and facilitating electron extractionFang, Xiang / Ding, Jianning / Yuan, Ningyi et al. | 2017
- 6064
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FbpA iron storage and release are governed by periplasmic microenvironmentsSensoy, Ozge / Atilgan, Ali Rana / Atilgan, Canan et al. | 2017
- 6076
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Aluminium and magnesium insertion in sulfur-based spinels: a first-principles studyKulish, Vadym V. / Koch, Daniel / Manzhos, Sergei et al. | 2017
- 6082
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Reduced graphene oxide/liquid crystalline oligomer composites based on reversible covalent chemistryZhang, Xiaodong / Cong, Yuehua / Zhang, Baoyan et al. | 2017
- 6090
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A common mechanism for coenzyme cobalamin-dependent reductive dehalogenasesJohannissen, Linus O. / Leys, David / Hay, Sam et al. | 2017
- 6095
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Benzimidazolylquinoxalines: novel fluorophores with tuneable sensitivity to solvent effectsBurganov, Timur I. / Zhukova, Nataliya A. / Mamedov, Vakhid A. et al. | 2017
- 6105
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Correlation of the structural information obtained for europium-chelate ensembles from gas-phase photoluminescence and ion-mobility spectroscopy with density-functional computations and ligand-field theoryGreisch, Jean-Françoi / Chmela, Jiří / Harding, Michael E. et al. | 2017
- 6113
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Corrosion inhibition of copper in aqueous chloride solution by 1H-1,2,3-triazole and 1,2,4-triazole and their combinations: electrochemical, Raman and theoretical studiesOfoegbu, Stanley Udochukwu / Galvão, Tiago L. P. / Gomes, José R. B. et al. | 2017
- 6130
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Sizable dynamics in small pores: CO2 location and motion in the α-Mg formate metal–organic frameworkLu, Yuanjun / Lucier, Bryan E. G. / Zhang, Yue et al. | 2017
- 6130
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Sizable dynamics in small pores: CO2 location and motion in the a-Mg formate metal-organic frameworkLu, Y. / Lucier, B. G. / Zhang, Y. et al. | 2017
- 6142
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Understanding the influence of Mg doping for the stabilization of capacity and higher discharge voltage of Li- and Mn-rich cathodes for Li-ion batteriesNayak, Prasant Kumar / Grinblat, Judith / Levi, Elena et al. | 2017
- 6153
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The role of p-linkers in tuning the optoelectronic properties of triphenylamine derivatives for solar cell applications - A DFT/TDDFT studyPanneerselvam, M. / Kathiravan, A. / Solomon, R. et al. | 2017
- 6153
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The role of π-linkers in tuning the optoelectronic properties of triphenylamine derivatives for solar cell applications – A DFT/TDDFT studyPanneerselvam, Murugesan / Kathiravan, Arunkumar / Solomon, Rajadurai Vijay et al. | 2017
- 6164
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Nanosized Pd–Au bimetallic phases on carbon nanotubes for selective phenylacetylene hydrogenationWang, Shenghua / Xin, Zhiling / Huang, Xing et al. | 2017
- 6169
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Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFTVuckovic, Stefan et al. | 2017
- 6184
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Conceptual density functional theory for electron transfer and transport in mesoscopic systemsBueno, Paulo R. / Miranda, David A. et al. | 2017
- 6196
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Graphene-modulated photo-absorption in adsorbed azobenzene monolayersFu, Qiang / Cocchi, Caterina / Nabok, Dmitrii et al. | 2017
- 6206
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Molecular aggregation of naphthalimide organic semiconductors assisted by amphiphilic and lipophilic interactions: a joint theoretical and experimental studyArrechea-Marcos, I. / de Echegaray, P. / Mancheño, M. J. et al. | 2017
- 6216
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Piezochromism and structural and electronic properties of benz[a]anthracene under pressureCai, Weizhao / Zhang, Rong / Yao, Yansun et al. | 2017
- 6224
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Mechanisms of absorption and desorption of CO2 by molten NaNO3-promoted MgOJo, Seung-Ik / An, Young-In / Kim, Kang-Yeong et al. | 2017
- 6233
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Erbium ion implantation into diamond – measurement and modelling of the crystal structureCajzl, Jakub / Nekvindová, Pavla / Macková, Anna et al. | 2017
- 6246
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Temperature dependence of X-ray absorption and nuclear magnetic resonance spectra: probing quantum vibrations of light elements in oxidesNemausat, Ruidy / Gervais, Christel / Brouder, Christian et al. | 2017
- 6257
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Cesium lead iodide solar cells controlled by annealing temperatureKim, Yu Geun / Kim, Tae-Yoon / Oh, Jeong Hyeon et al. | 2017
- 6264
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Strain effects on oxygen vacancy energetics in KTaO3Xi, Jianqi / Xu, Haixuan / Zhang, Yanwen et al. | 2017
- 6264
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Strain effects on oxygen vacancy energetics in KTaO3Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08315cXi, Jianqi et al. | 2017
- 6274
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Influence of the excitation light intensity on the rate of fluorescence quenching reactions: pulsed experimentsAngulo, Gonzalo / Milkiewicz, Jadwiga / Kattnig, Daniel et al. | 2017
- 6286
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Microbubbles trigger oscillation of crystal size in solidsKollath, Anna / Brezhneva, Nadzeya / Skorb, Ekaterina V. et al. | 2017
- 6292
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Correction: First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and siliconBercx, Marnik / Sarmadian, Nasrin / Saniz, Rolando et al. | 2017
- 6293
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Inside back cover| 2017
- 6294
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Back cover| 2017
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Benzimidazolylquinoxalines: novel fluorophores with tuneable sensitivity to solvent effectsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06658eBurganov, Timur I et al. | 2017