PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
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Table of contents
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Front cover| 2017
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Inside front cover| 2017
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Contents list| 2017
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Collective proton transfer in ordinary ice: local environments, temperature dependence and deuteration effectsDrechsel-Grau, Christof / Marx, Dominik et al. | 2017
- 2636
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Ionic liquids and deep eutectic solvents for lignocellulosic biomass fractionationvanOsch, D. G. / Kollau, L. B. / vandenBruinhorst, A. et al. | 2017
- 2666
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Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cellsCheng, Tao / Goddard, William A / An, Qi et al. | 2017
- 2674
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Strong current polarization and perfect negative differential resistance in few-FeN4-embedded zigzag graphene nanoribbonsLi, Xiao-Fei / Liu, Lingling / Yan, Qing et al. | 2017
- 2679
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Metal ion mediated electron transfer at dye–semiconductor interfacesWang, Jamie C. / Violette, Kyle / Ogunsolu, Omotola O. et al. | 2017
- 2683
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Focused electron beam based direct-write fabrication of graphene and amorphous carbon from oxo-functionalized graphene on silicon dioxideSchindler, Severin / Vollnhals, Florian / Halbig, Christian E. et al. | 2017
- 2687
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Dynamic behaviour of the silica-water-bio electrical double layer in the presence of a divalent electrolyteLowe, B. M. / Maekawa, Y. / Shibuta, Y. et al. | 2017
- 2702
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Intracellular water – an overlooked drug target? Cisplatin impact in cancer cells probed by neutronsMarques, M. P. M. / Batista de Carvalho, A. L. M. / Sakai, V. Garcia et al. | 2017
- 2714
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Intramolecular dehydration of biomass-derived sugar alcohols in high-temperature waterYamaguchi, Aritomo / Muramatsu, Natsumi / Mimura, Naoki et al. | 2017
- 2723
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Diffusive escape through a narrow opening: new insights into a classic problemGrebenkov, D. / Oshanin, G. et al. | 2017
- 2724
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Unravelling redox processes of Li7MnN4 upon electrochemical Li extraction-insertion using operando XASElectronic supplementary information (ESI) available: (ESI1) - Operando experiment electrochemical curve. (ESI2) - Constraints applied in the chemometric analysis and (ESI3) reconstruction of various spectra using the 3 different environmental components. See DOI: 10.1039/c7cp05207cMuller-Bouvet, D et al. | 2017
- 2724
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Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effectsElectronic supplementary information (ESI) available: Torsion angle definition, force field validation, vertical excitation data, optimized geometries. See DOI: 10.1039/c7cp05126cMai, Sebastian et al. | 2017
- 2732
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Semi-conducting single-walled carbon nanotubes are detrimental when compared to metallic single-walled carbon nanotubes for electrochemical applicationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04897aDong, Qi et al. | 2017
- 2735
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Tuning of resonance energy transfer from 4′,6-diamidino-2-phenylindole to an ultrasmall silver nanocluster across the lipid bilayerElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05225aVaishnav, Jamuna K et al. | 2017
- 2736
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Laser cooling of the OH− molecular anion in a theoretical investigationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04393gWan, Ming-jie et al. | 2017
- 2740
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Computational design of cyclic peptides for the customized oriented immobilization of globular proteinsSoler, Miguel A. / Rodriguez, Alex / Russo, Anna et al. | 2017
- 2746
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Prediction of superconducting ternary hydride MgGeH6: from divergent high-pressure formation routesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05267gMa, Yanbin et al. | 2017
- 2749
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Layered structure of the near-surface region of oxidized chalcopyrite (CuFeS2): hard X-ray photoelectron spectroscopy, X-ray absorption spectroscopy and DFT+U studiesMikhlin, Yuri / Nasluzov, Vladimir / Romanchenko, Alexander et al. | 2017
- 2753
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Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics studyElectronic supplementary information (ESI) available: Figures with a detailed view on selected configurations, structural input files for optimised structures, energetics of an alternative dissociation mechanism, description of coordination number calculations from RDF, snapshots taken from MD, example of input files used in the free-energy calculations, partitioning of free-energy, and probability distributions used in the free-energy calculations. See DOI: 10.1039/c7cp05562eBu ko, Tomáš et al. | 2017
- 2757
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In situ observation of Pt oxides on the low index planes of Pt using surface enhanced Raman spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04277aSugimura, Fumiya et al. | 2017
- 2758
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Enhanced piezoelectricity of monolayer phosphorene oxides: a theoretical studyYin, Huabing et al. | 2017
- 2758
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Explicit description of complexation between oppositely charged polyelectrolytes as an advantage of the random phase approximation over the scaling approachRumyantsev, Artem M et al. | 2017
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Photoelectrochemical water splitting with a SrTiO3:Nb/SrTiO3 n+–n homojunction structureCen, Jiajie / Wu, Qiyuan / Yan, Danhua et al. | 2017
- 2767
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Electrolyte containing lithium cation in squaraine-sensitized solar cells: interactions and consequences for performance and charge transfer dynamicsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04340fNovelli, Vittoria et al. | 2017
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A study of the effect of sonication time on the catalytic performance of layered WS2 from various sourcesLeong, Shi Xuan / Mayorga-Martinez, Carmen C. / Sofer, Zdeněk et al. | 2017
- 2774
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Dynamic encapsulation of corannulene molecules into a single-walled carbon nanotubeJoko, Y et al. | 2017
- 2778
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Fragmentation of KrN+ clusters after electron impact ionization. Short-time dynamics simulations and approximate multi-scale treatmentJaneček, Ivan / Naar, Pavel / Stachoň, Martin et al. | 2017
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Proton relays in anomalous carbocations dictate spectroscopy, stability, and mechanisms: case studies on C2H5+ and C3H3+Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05577cSager, LeeAnn M et al. | 2017
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Inverted organic solar cells enhanced by grating-coupled surface plasmons and waveguide modesHara, Kazuma / Lertvachirapaiboon, Chutiparn / Ishikawa, Ryousuke et al. | 2017
- 2797
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Simultaneous NMR characterisation of multiple minima in the free energy landscape of an RNA UUCG tetraloopBorkar, Aditi N. / Vallurupalli, Pramodh / Camilloni, Carlo et al. | 2017
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Controlled solvent vapor annealing of a high χ block copolymer thin filmLundy, Ro / Flynn, Shauna P. / Cummins, Cian et al. | 2017
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Efficient floating diffuse functions for accurate characterization of the surface-bound excess electrons in water cluster anionsZhang, Changzhe / Bu, Yuxiang et al. | 2017
- 2826
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Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchangeRamírez-Solís, A. / Zicovich-Wilson, C. M. / Hernández-Lamoneda, R. et al. | 2017
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ESR study of atomic hydrogen and tritium in solid T2 and T2:H2 matrices below 1 KSheludiakov, S. / Ahokas, J. / Järvinen, J. et al. | 2017
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Anisotropic intrinsic lattice thermal conductivity of borophane from first-principles calculationsLiu, Gang / Wang, Haifeng / Gao, Yan et al. | 2017
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π+–π+ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfacesTang, Fujie / Ohto, Tatsuhiko / Hasegawa, Taisuke et al. | 2017
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p+-p+ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfacesTang, F. / Ohto, T. / Hasegawa, T. et al. | 2017
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Radical recombination in interstellar ices, a not so simple mechanismButscher, Teddy / Duvernay, Fabrice / Rimola, Albert et al. | 2017
- 2867
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Intermolecular structure and hydrogen-bonding in liquid 1,2-propylene carbonate and 1,2-glycerol carbonate determined by neutron scatteringDelavoux, Yoan M. / Gilmore, Mark / Atkins, Martin P. et al. | 2017
- 2877
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Hot electron-driven photocatalytic water splittingHou, Bingya / Shen, Lang / Shi, Haotian et al. | 2017
- 2882
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Distant ultrafast energy transfer in a trimetallic {Ru–Ru–Cr} complex facilitated by hole delocalizationCadranel, Alejandro / Tate, Jaired E. / Oviedo, Paola S. et al. | 2017
- 2894
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Ultra-fast charge migration competes with proton transfer in the early chemistry of H2O&z.rad;+Wang, Furong / Schmidhammer, Uli / de La Lande, Aurélien et al. | 2017
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Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculationsDračínský, Martin / Storch, Jan / Církva, Vladimír et al. | 2017
- 2908
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Freestanding MoO2/Mo2C imbedded carbon fibers for Li-ion batteriesLi, Hongqin / Ye, Haijun / Xu, Zheng et al. | 2017
- 2915
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Infrared characterisation of acetonitrile and propionitrile aerosols under Titan's atmospheric conditionsEnnis, C. / Auchettl, R. / Ruzi, M. et al. | 2017
- 2926
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Ultrafast energy and electron transfers in structurally well addressable BODIPY-porphyrin-fullerene polyadsGao, Di / Aly, Shawkat M. / Karsenti, Paul-Ludovic et al. | 2017
- 2940
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Electrolyte-controlled discharge product distribution of Na–O2 batteries: a combined computational and experimental studyWang, Beizhou / Zhao, Ning / Wang, Youwei et al. | 2017
- 2950
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A molecular dynamics study of the interaction of water with the external surface of silicalite-1Smirnov, Konstantin S. et al. | 2017
- 2961
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One-step hydroprocessing of fatty acids into renewable aromatic hydrocarbons over Ni/HZSM-5: insights into the major reaction pathwaysXing, Shiyou / Lv, Pengmei / Wang, Jiayan et al. | 2017
- 2974
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Facile pentagon formation in the dissociation of polyaromaticsde Haas, Arjen J. / Oomens, Jo / Bouwman, Jordy et al. | 2017
- 2981
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Suitability of N-propanoic acid spiropyrans and spirooxazines for use as sensitizing dyes in dye-sensitized solar cellsJohnson, Noah M. / Smolin, Yuriy Y. / Hagaman, Daniel et al. | 2017
- 2990
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Oligomerization of FVFLM peptides and their ability to inhibit beta amyloid peptides aggregation: consideration as a possible modelKouza, M. / Banerji, A. / Kolinski, A. et al. | 2017
- 3000
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Excited state properties of β-carotene analogs incorporating a lactone ringKosumi, Daisuke / Kajikawa, Takayuki / Sakaguchi, Kazuhiko et al. | 2017
- 3000
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Excited state properties of b-carotene analogs incorporating a lactone ringKosumi, D. / Kajikawa, T. / Sakaguchi, K. et al. | 2017
- 3010
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Estimating carrier relaxation times in the Ba8Ga16Ge30 clathrate in the extrinsic regimeGonzález-Romero, Robert L. / Antonelli, A. et al. | 2017
- 3019
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The driving force for Π-bond localization and bond alternation in trisannelated benzenesLin, Xuhui / Chen, Zhenhua / Wu, Wei et al. | 2017
- 3019
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The driving force for P-bond localization and bond alternation in trisannelated benzenesLin, X. / Chen, Z. / Wu, W. et al. | 2017
- 3028
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Dynamic phase change and local structures in IL-containing mixtures: classical MD simulations and experimentsWu, Yang / Wang, Xia / Liu, Qiaozhen et al. | 2017
- 3039
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Structural influence of proteins upon adsorption to MoS2 nanomaterials: comparison of MoS2 force field parametersGu, Zonglin / De Luna, Phil / Yang, Zaixing et al. | 2017
- 3046
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Complexation of short ds RNA/DNA oligonucleotides with Gemini micelles: a time resolved SAXS and computational studyFalsini, Sara / Di Cola, Emanuela / In, Martin et al. | 2017
- 3056
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Quantum ergodicity breaking in semi-classical electron transfer dynamicsGoychuk, Igor et al. | 2017
- 3067
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Zinc ion-induced conformational changes in new Delphi metallo-b-lactamase 1 probed by molecular dynamics simulations and umbrella samplingChen, J. / Wang, J. / Zhu, W. et al. | 2017
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Zinc ion-induced conformational changes in new Delphi metallo-β-lactamase 1 probed by molecular dynamics simulations and umbrella samplingChen, Jianzhong / Wang, Jinan / Zhu, Weiliang et al. | 2017
- 3076
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Sizing and Eddy currents in magnetic core nanoparticles: an optical extinction approachMendoza Herrera, Luis J. / Bruvera, Ignacio J. / Scaffardi, Lucía B. et al. | 2017
- 3084
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Probing nonlinear optical coefficients in self-assembled peptide nanotubesKhanra, Soma / Ghosh, Kartik / Ferreira, Fabio F. et al. | 2017
- 3094
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Hysteresis phenomena in perovskite solar cells: the many and varied effects of ionic accumulationJacobs, Daniel A. / Wu, Yiliang / Shen, Heping et al. | 2017
- 3104
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Controlled assembly of single colloidal crystals using electro-osmotic micro-pumpsNiu, Ran / Oğuz, Erdal C. / Müller, Hannah et al. | 2017
- 3115
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4d and 5d bimetal doped tubular silicon clusters Si12M2 with M = Nb, Ta, Mo and W: a bimetallic configuration modelPham, Hung Tan / Majumdar, Devashi / Leszczynski, Jerzy et al. | 2017
- 3125
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Pyrene based D-p-A architectures: synthesis, density functional theory, photophysics and electron transfer dynamicsKathiravan, A. / Srinivasan, V. / Khamrang, T. et al. | 2017
- 3125
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Pyrene based D–π–A architectures: synthesis, density functional theory, photophysics and electron transfer dynamicsKathiravan, Arunkumar / Srinivasan, Venkatesan / Khamrang, Themmila et al. | 2017
- 3136
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Liberation of three dihydrogens from two ethene molecules as mediated by the tantalum nitride anion cluster Ta3N2− at room temperatureHu, Ji-Chuang / Xu, Lin-Lin / Li, Hai-Fang et al. | 2017
- 3143
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Halogen bonding versus hydrogen bonding induced 2D self-assembled nanostructures at the liquid–solid interface revealed by STMWu, Yican / Li, Jinxing / Yuan, Yinlun et al. | 2017
- 3151
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Shock wave studies of the pyrolysis of fluorocarbon oxygenates. I. The thermal dissociation of C3F6O and CF3COFCobos, C. J. / Hintzer, K. / Sölter, L. et al. | 2017
- 3159
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Shock wave studies of the pyrolysis of fluorocarbon oxygenates. II. The thermal dissociation of C4F8OCobos, C. J. / Hintzer, K. / Sölter, L. et al. | 2017
- 3165
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Water vapour effects on secondary organic aerosol formation in isoprene ozonolysisSakamoto, Yosuke / Yajima, Ryoji / Inomata, Satoshi et al. | 2017
- 3176
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Exciton valley dynamics in monolayer WSe2 probed by the two-color ultrafast Kerr rotationYan, Tengfei / Ye, Jialiang / Qiao, Xiaofen et al. | 2017
- 3182
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Structural evolution of reduced GeOx nanoparticlesMcLeod, John A. / Zhao, Jia / Yang, Linju et al. | 2017
- 3192
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Polarization loss in the organic ferroelectric trialkylbenzene-1,3,5-tricarboxamide (BTA)Gorbunov, A. V. / Meng, X. / Urbanaviciute, I. et al. | 2017
- 3201
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Influence of NO and (NO)2 adsorption on the properties of Fe-N4 porphyrin-like graphene sheetsAshori, Elham / Nazari, Fariba / Illas, Francesc et al. | 2017
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Two-liquid wetting properties as a surface polarity probe for hydrophobic coatingsBonfante, G. / Chevalliot, S. / Toury, B. et al. | 2017
- 3219
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Bright metal coatings from sustainable electrolytes: the effect of molecular additives on electrodeposition of nickel from a deep eutectic solventAbbott, Andrew P. / Ballantyne, Andrew / Harris, Robert C. et al. | 2017
- 3232
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Influence of metal coordination and co-ligands on the magnetic properties of 1D Co(NCS)2 coordination polymersRams, Michał / Tomkowicz, Zbigniew / Böhme, Michael et al. | 2017
- 3244
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Thermal transport across nanoparticle–fluid interfaces: the interplay of interfacial curvature and nanoparticle–fluid interactionsTascini, Anna Sofia / Armstrong, Jeff / Chiavazzo, Eliodoro et al. | 2017
- 3254
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Kinetic analysis of overlapping multistep thermal decomposition comprising exothermic and endothermic processes: thermolysis of ammonium dinitramideMuravyev, Nikita V. / Koga, Nobuyoshi / Meerov, Dmitry B. et al. | 2017
- 3265
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Probing the triplet correlation function in liquid water by experiments and molecular simulationsDhabal, Debda / Wikfeldt, Kjartan Thor / Skinner, Lawrie B. et al. | 2017
- 3279
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Ferromagnetism in nitrogen-doped BaO: a self-interaction corrected DFT studyAlbanese, Elisa / Pacchioni, Gianfranco et al. | 2017
- 3287
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Ultrafast dynamics of the photo-excited hemes b and cn in the cytochrome b6f complexAgarwal, Rachna / Chauvet, Adrien A. P. et al. | 2017
- 3297
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Nanostructure, hydrogen bonding and rheology in choline chloride deep eutectic solvents as a function of the hydrogen bond donorStefanovic, Ryan / Ludwig, Michael / Webber, Grant B. et al. | 2017
- 3307
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Assessing the electrochemical properties of polypyridine and polythiophene for prospective applications in sustainable organic batteriesAraujo, Rafael B. / Banerjee, Amitava / Panigrahi, Puspamitra et al. | 2017
- 3315
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Mapping the sequence–structure relationships of simple cyclic hexapeptidesMcHugh, Sean M. / Yu, Hongtao / Slough, Diana P. et al. | 2017
- 3325
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Conformational and electronic effects on the formation of anti cyclobutane pyrimidine dimers in G-quadruplex structuresLee, Wook / Matsika, Spiridoula et al. | 2017
- 3337
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Dynamic contact angles in oil–aqueous polymer solutionsAl-Shareef, Amer / Neogi, P. / Bai, Baojun et al. | 2017
- 3349
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Molecular hydrogen production from amorphous solid water during low energy electron irradiationGadallah, Kamel A. K. / Marchione, Demian / Koehler, Sven P. K. et al. | 2017
- 3358
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In situ X-ray absorption near edge structure studies and charge transfer kinetics of Na6[V10O28] electrodesChen, Han-Yi / Friedl, Jochen / Pan, Chun-Jern et al. | 2017
- 3366
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Structure, fragmentation patterns, and magnetic properties of small nickel oxide clustersAguilera-del-Toro, R. H. / Aguilera-Granja, F. / Balbás, L. C. et al. | 2017
- 3384
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Computational study of the interplay between intermolecular interactions and CO2 orientations in type I hydratesPérez-Rodríguez, M. / Vidal-Vidal, A. / Míguez, J. M. et al. | 2017
- 3394
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Two-dimensional C12Mn2/C12Cr2 as a room-temperature half metal/antiferromagnetic semiconductor: a systematic studyLin, Zheng-Zhe et al. | 2017
- 3405
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Comment on “trans-1,2-Disiloxybenzocyclobutene, an adequate partner for the auto-oxidation: EPR/spin trapping and theoretical studies” by J. Drujon et al., Phys. Chem. Chem. Phys., 2014, 16, 7513Korth, Hans-Gert / Mulder, Peter / Paul, Thoma et al. | 2017
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Reply to the ‘Comment on “trans-1,2-Disiloxybenzocyclobutene, an adequate partner for the auto-oxidation: EPR/spin trapping and theoretical studies”’ by H.-G. Korth, P. Mulder and T. Paul, Phys. Chem. Chem. Phys., 2017, 19, C6CP04187FCarissan, Yannick / Nava, Paola / Tuccio, Béatrice et al. | 2017
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Inside back cover| 2017
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Back cover| 2017
- 27166
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Revealing tunnelling details by normalized differential conductance analysis of transport across molecular junctionsElectronic supplementary information (ESI) available: Detailed equation derivation and statistics of data analysis. See DOI: 10.1039/c7cp05536fVilan, A et al. | 2017
- 27173
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Delocalized triplet state in porphyrin J-aggregates revealed by EPR spectroscopyElectronic supplementary information (ESI) available: Sample preparation, low temperature absorption spectroscopy and instrumental details. See DOI: 10.1039/c7cp02968cBolzonello, Luca et al. | 2017
- 27178
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Monitoring thermally induced structural deformation and framework decomposition of ZIF-8 through in situ temperature dependent measurementsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04694dXu, Ben et al. | 2017
- 27221
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Two-step volume phase transition mechanism of poly(N-vinylcaprolactam) hydrogel online-tracked by two-dimensional correlation spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04571aSu, Gehong et al. | 2017
- 27233
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Giant anisotropic photogalvanic effect in a flexible AsSb monolayer with ultrahigh carrier mobilityElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05201dZhao, Pei et al. | 2017
- 27251
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Lamellar structures in fluorinated phosphonium ionic liquids: the roles of fluorination and chain lengthElectronic supplementary information (ESI) available: IL synthesis, NMR spectra, molecular interaction in ILs, TGA analysis, obtaining peak positions of SAXS data, F8 single crystal data, and rheological measurements. CCDC 1503513. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp04814aRauber, Daniel et al. | 2017
- 27259
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Ultrathin gold film modified optical properties of excitons in monolayer MoS2Electronic supplementary information (ESI) available: Dispersion curves of hybrid structures with gold film thickness changing from 35 to 55 nm, variations of A, B and C excitonic absorption with respect to incident angle for the internal reflection, absorption and reflection spectra of different thicknesses of pure gold films for the external reflection. See DOI: 10.1039/c7cp05260jYi Jia, Guang et al. | 2017
- 27266
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Ultrafast X-ray absorption study of longitudinal-transverse phonon coupling in electrolyte aqueous solutionJiao, Yishuo et al. | 2017
- 27275
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Radicals derived from acetaldehyde and vinyl alcoholElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04671eEstep, Marissa L et al. | 2017
- 27288
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Theoretical investigation of the solid-liquid phase transition in protonated water clustersElectronic supplementary information (ESI) available: The convergence of the heat capacity curves with respect to the constraining radius and the procedure to determine transition temperatures from those curves. The total and local O-O-O angle distributions, the distributions of oxygen rings, the intermittent and continuous HB correlation functions and the proton position distributions as a function of temperature for (H2O)23H+. The temperature dependence of the radius of gyration of (H2O)21H+. See DOI: 10.1039/c7cp04863gKorchagina, Kseniia et al. | 2017
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Dynamic evolution of a vesicle formed by comb-like block copolymer-tethered nanoparticles: a dissipative particle dynamics simulation studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05196dLiu, Ying-Tao et al. | 2017
- 27326
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Thermal conductivity of a h-BCN monolayerZhang, Ying-Yan et al. | 2017
- 27332
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Atomistic observation of the collision and migration of Li on MoSe2 and WS2 surfaces through ab initio molecular dynamicsHo, Thi H et al. | 2017
- 27343
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The ionic versus metallic nature of 2D electrides: a density-functional descriptionDale, Stephen G et al. | 2017
- 27353
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Exploring the working mechanism of graphene patterning by magnetic-assisted UV ozonationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03523cYue, Huan et al. | 2017
- 27368
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First-principles calculations of electrical properties, structure, and phase transition of K1−xNaxNbO3 solid solutionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05728hYang, Dong et al. | 2017
- 27374
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The influence of the concentration and adsorption sites of different chemical groups on graphene through first principles simulationsTonel, M. Z et al. | 2017
- 27384
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The phenylselenyl radical and its reaction with molecular oxygenElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05546cMardyukov, Artur et al. | 2017
- 27389
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Hydrogenous spinel γ-alumina structureElectronic supplementary information (ESI) available: Fig. S1-S9 and Table S1. See DOI: 10.1039/c7cp04704eDong, Jinshi et al. | 2017
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Interaction between a water drop and holey graphene: retarded imbibition and generation of novel water-graphene wetting statesWang, Yanbin et al. | 2017
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The catalytic effect of H2O on the hydrolysis of CO32− in hydrated clusters and its implication in the humidity driven CO2 air captureElectronic supplementary information (ESI) available: The details of the experimental devices, enlarged structures of reactants, intermediates, products and transition states shown in Fig. S2 and S4, and the corresponding structure files (xyz format) are provided. See DOI: 10.1039/c7cp04218cXiao, Hang et al. | 2017
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Effects of counterion size and backbone rigidity on the dynamics of ionic polymer melts and glassesThis manuscript has been authored by UT-Battelle, LLC, under Contract No. DE6AC0500OR22725 with the U.S. Department of Energy. The U.S. Government is authorized to reproduce and distribute reprints for Government purposes notwithstanding any copyright notation hereon. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-publicaccess-plan).Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04249cFu, Yao et al. | 2017
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Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theoryElectronic supplementary information (ESI) available: Additional RT-TDDFT and QR-TDDFT spectra, QR-TDDFT orbital analysis, comparison of TPyP and coronene GSA and ESA, and Cartesian coordinates are provided. See DOI: 10.1039/c7cp04567kBowman, David N et al. | 2017
- 27463
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Noble gas bond and the behaviour of XeO3 under pressureHou, Chunju et al. | 2017
- 27468
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Quantum chemical investigation of the thermal denitrogenation of 1-pyrazolineElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05320gPradhan, Renuka et al. | 2017
- 27478
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Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2)Dzade, Nelson Y et al. | 2017
- 27516
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Solid-state dynamics and single-crystal to single-crystal structural transformations in octakis(3-chloropropyl)octasilsesquioxane and octavinyloctasilsesquioxaneElectronic supplementary information (ESI) available: Full description of the applied analytic techniques (DSC, DRS, PALS, POM, XRD, SS NMR) and details on the material characterization (TGA). CCDC 1565522 (T8(CH2CH2CH2Cl)8 at 353 K), 1565523 (T8(CH2CH2CH2Cl)8 at 383 K) and 925581. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp05233bKowalewska, A et al. | 2017
- 27544
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Vacuum ultraviolet photoabsorption spectroscopy of crystalline and amorphous benzeneDawes, Anita et al. | 2017
- 27556
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Binding of protofibrillar Aβ trimers to lipid bilayer surface enhances Aβ structural stability and causes membrane thinningElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05959kDong, Xuewei et al. | 2017
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Divalent ions are potential permeating blockers of the non-selective NaK ion channel: combined QM and MD based investigationsSadhu, Biswajit et al. | 2017
- 27623
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Spreading out spin density in polyphenalenyl radicalsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04930gTrinquier, Georges et al. | 2017
- 27651
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Ligand displacement induced morphologies in block copolymer/quantum dot hybrids and formation of core-shell hybrid nanoobjectsElectronic supplementary information (ESI) available: Composition details of the samples; TEM micrographs of neat S178VP386 block copolymer showing bulk morphology and nano-object structures; 31P NMR of the block copolymer/CdSe composite; TGA plot of TOPO-coated CdSe; UV-vis and PL spectra of block copolymer/CdSe composites in chloroform. See DOI: 10.1039/c7cp04343kSingh, Sajan et al. | 2017
- 27664
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Enhancing thermoelectric performance of Cu2Se by doping TeElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05149bZhu, Yong-Bin et al. | 2017
- 27682
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What Mn Kβ spectroscopy reveals concerning the oxidation states of the Mn cluster in photosystem IIElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04797ePetrie, Simon et al. | 2017
- 27716
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Probing photoinduced electron-transfer in graphene-dye hybrid materials for DSSCElectronic supplementary information (ESI) available: Details about the synthetic route and thermogravimetric analysis, additional electron paramagnetic resonance data. See DOI: 10.1039/c7cp04308bGuarracino, Paola et al. | 2017
- 27731
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Doping disorder and the reduction-doping process in LiSrPO4Santos, Ricardo D. S et al. | 2017
- 27739
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Investigation of the dynamics of aqueous proline solutions using neutron scattering and molecular dynamics simulationsElectronic supplementary information (ESI) available: Supporting plots showing scattering functions, susceptibilities, master curves and compilations of characteristic times. See DOI: 10.1039/c7cp05474bMalo de Molina, Paula et al. | 2017
- 27755
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A DFT study on the mechanism of photoselective catalytic reduction of 4-bromobenzaldehyde in different solvents employing an OH-defected TiO2 cluster modelElectronic supplementary information (ESI) available: The free energy profiles of the unfavourable pathways of photoselective catalytic reduction of 4-bromobenzaldehyde are gathered. See DOI: 10.1039/c7cp04366jGan, Hanlin et al. | 2017
- 27765
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Theoretical illumination of highly original photoreactive 3MC states and the mechanism of the photochemistry of Ru(ii) tris(bidentate) complexesElectronic supplementary information (ESI) available: Mulliken spin density plots for triplet states, plots of frontier molecular orbitals, results from relaxed potential energy surface scans and nudged elastic band calculations, summarised structural data for triplet states and calculated atomic coordinates for optimised singlet and triplet minima and minimum energy singlet-triplet crossing points. See DOI: 10.1039/c7cp05532cDixon, Isabelle M et al. | 2017
- 27779
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Topology vs. thermodynamics in chemical reactions: the instability of PH5Electronic supplementary information (ESI) available: Computational details, molecular geometries, electronic energies, source function percentage values, delocalisation indexes, Espinosa indexes, and domain-averaged-Fermi hole analysis. See DOI: 10.1039/c7cp06130gTantardini, Christian et al. | 2017
- 27786
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Spreading dynamics of a precursor film of nanodrops on total wetting surfacesWeng, Yu-Hsuan et al. | 2017
- 27817
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Intermolecular magnetic interactions in stacked DNA base pairsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04484dMartínez, Fernando A et al. | 2017
- 27828
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Crystallographic features of poly(vinylidene fluoride) film upon an attractive substrate of KBrHuang, Rui et al. | 2017
- 27839
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Complexation of β-cyclodextrin with dual molecular probes bearing fluorescent and paramagnetic moieties linked by short polyether chainsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05276fMocanu, S et al. | 2017
- 27848
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Isomerization of methoxy radical in the troposphere: competition between acidic, neutral and basic catalystsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05475kSarkar, Saptarshi et al. | 2017
- 27859
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Neutron diffraction and gravimetric study of the iron nitriding reaction under ammonia decomposition conditionsWood, Thomas J et al. | 2017
- 27866
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A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zincElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02936eMomot, A et al. | 2017
- 27878
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B(OH)4− hydration and association in sodium metaborate solutions by X-ray diffraction and empirical potential structure refinementElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05107gZhou, Yongquan et al. | 2017
- 27888
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Comment on "Elucidation of charge-transfer SERS selection rules by considering the excited state properties and the role of electrode potential" by M. Mohammadpour, M. H. Khodabandeh, L. Visscher and Z. Jamshidi, Phys. Chem. Chem. Phys., 2017, 19, 7833Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03075dAranda, D et al. | 2017
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Reply to the 'Comment on "Elucidation of charge-transfer SERS selection rules by considering the excited state properties and the role of electrode potential"' by M. Mohammadpour, M. H. Khodabandeh, L. Visscher and Z. Jamshidi, Phys. Chem. Chem. Phys., 2017, 19, 7833Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05175aJamshidi, Zahra et al. | 2017
- 27895
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Correction: Tailoring of optical properties of fluorescein using green synthesized gold nanoparticlesJohn, Jisha et al. | 2017
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The adsorption of Cu on the CeO2(110) surfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04144fThe co-ordinate files for all structures reported here can be obtained from DOI: 10.17035/d.2017.0040809826Chutia, Arunabhiram et al. | 2017
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Effects of H+ and OH− on H2O as probed by the 1-propanol probing methodology: differential thermodynamic approachElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05519fKoga, Yoshikata et al. | 2017
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Time-periodic oscillation reaction in an organic-solvent dominated electrolyteElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05414aChang, Yu et al. | 2017
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Intriguing transport dynamics of ethylammonium nitrate-acetonitrile binary mixtures arising from nano-inhomogeneityElectronic supplementary information (ESI) available: Zoomed version of Arrhenius fit graphics; fitting parameters for the Redlich-Kister functions used in the paper; measured conductivities as a function of composition and temperature; a comparison with literature data of conductivity at ambient temperature. See DOI: 10.1039/c7cp04592aMariani, Alessandro et al. | 2017
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Nucleation and growth of lead oxide particles in liquid lead-bismuth eutecticGladinez, Kristof et al. | 2017
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Dynamics of the crystal structure of tin-based type-I clathrates with different degrees of disorder in their cationic frameworksNovikov, V. V et al. | 2017
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Polycyclic aromatic hydrocarbons as model solutes for carbon nanomaterials in ionic liquidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04932cBordes, Émilie et al. | 2017
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Mechanism of hydrogen adsorption on gold nanoparticles and charge transfer probed by anisotropic surface plasmon resonanceElectronic supplementary information (ESI) available: Calculation of the optical response of flat anisotropic Au NPs. See DOI: 10.1039/c7cp04843bWatkins, William L et al. | 2017
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Charge distribution from SKPM imagesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05401gGonzalez, J. F et al. | 2017
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Controlled direct electron transfer kinetics of fructose dehydrogenase at cup-stacked carbon nanofibersKomori, K et al. | 2017
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Shallow trapping vs. deep polarons in a hybrid lead halide perovskite, CH3NH3PbI3Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04417hKang, Byungkyun et al. | 2017
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The role of Tat peptide self-aggregation in membrane pore stabilization: insights from a computational studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05103dJan Akhunzada, Muhammad et al. | 2017
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The duality of UiO-67-Pt MOFs: connecting treatment conditions and encapsulated Pt species by operando XASElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05185aBraglia, L et al. | 2017