PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
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Table of contents
- 1060
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Complex behaviour of vacancy point-defects in SrRuO3 thin filmsSchraknepper, Henning / Bäumer, Christoph / Dittmann, Regina et al. | 2014
- 840
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Lipase adsorption on different nanomaterials: a multi-scale simulation studyZhao, Daohui / Peng, Chunwang / Zhou, Jian et al. | 2014
- 805
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Ligand(s)-to-metal charge transfer as a factor controlling the equilibrium constants of late first-row transition metal complexes: revealing the Irving–Williams thermodynamical seriesVaradwaj, Pradeep R. / Varadwaj, Arpita / Jin, Bih-Yaw et al. | 2014
- 1018
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Alkane separation using nanoporous graphene membranesNieszporek, Krzysztof / Drach, Mateusz et al. | 2014
- 1290
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Magnetic and geometric anisotropy in particle-crosslinked ferrohydrogelsRoeder, Lisa / Bender, Philipp / Kundt, Matthia et al. | 2014
- 1309
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Deactivation mechanism of a novel AIE-active naphthalimide derivative in more polar solutionsChen, Yunqing / Wang, Yi / Yuan, Yuan et al. | 2014
- 1450
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Assignment of the 13C NMR spectrum by correlation to dipolar coupled proton-pairs and estimation of order parameters of a thiophene based liquid crystalReddy, Y. Jayasubba / Ramanathan, K. V. et al. | 2014
- 1047
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Deriving binary phase diagrams for chromonic materials in water mixtures via fluorescence spectroscopy: cromolyn and waterVan Hecke, Gerald R. / Karukstis, Kerry K. / Rayermann, Scott et al. | 2014
- 1053
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Do encapsulated heat storage materials really retain their original thermal properties?Chaiyasat, Preeyaporn / Noppalit, Sayrung / Okubo, Masayoshi et al. | 2014
- 1503
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Inside back cover| 2014
- 1084
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An approach to classification and capacitance expressions in electrochemical capacitors technologyRoldán, Silvia / Barreda, Daniel / Granda, Marco et al. | 2014
- 1093
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A novel two-dimensional MgB6 crystal: metal-layer stabilized boron kagome latticeXie, Sheng-Yi / Li, Xian-Bin / Tian, Wei Quan et al. | 2014
- 689
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Front cover| 2014
- 690
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Inside front cover| 2014
- 691
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Contents list| 2014
- 715
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Catalytic oxygen activation versus autoxidation for industrial applications: a physicochemical approachLiu, Xi / Ryabenkova, Yulia / Conte, Marco et al. | 2014
- 732
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Morphology engineering of high performance binary oxide electrodesChen, Kunfeng / Sun, Congting / Xue, Dongfeng et al. | 2014
- 751
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Spin manipulation with magnetic semiconductor barriersMiao, Guo-Xing / Moodera, Jagadeesh S. et al. | 2014
- 762
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The roughness of the protein energy landscape results in anomalous diffusion of the polypeptide backboneVolk, Martin / Milanesi, Lilia / Waltho, Jonathan P. et al. | 2014
- 783
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Near field plasmonic gradient effects on high vacuum tip-enhanced Raman spectroscopyFang, Yurui / Zhang, Zhenglong / Chen, Li et al. | 2014
- 795
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Durability, inactivation and regeneration of silver tetratantalate in photocatalytic H2 evolutionDong, Hongjun / Chen, Gang / Sun, Jingxue et al. | 2014
- 800
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Photoelectrochemical hydrogen evolution of tapered silicon nanowiresLi, Xiaopeng / Xiao, Yanjun / Zhou, Keya et al. | 2014
- 812
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On the nature of hydrogen bonds to platinum(ii) – which interaction can predict their strength?Sánchez-de-Armas, Rocío / Ahlquist, Mårten S. G. et al. | 2014
- 817
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Modelling analysis of the structure and porosity of covalent triazine-based frameworksReece, Christian / Willock, David J. / Trewin, Abbie et al. | 2014
- 824
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Insights into an autonomously formed oxygen-evacuated Cu2O electrode for the selective production of C2H4 from CO2Kim, Dahee / Lee, Seunghwa / Ocon, Joey D. et al. | 2014
- 831
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Reaction mechanisms of aqueous monoethanolamine with carbon dioxide: a combined quantum chemical and molecular dynamics studyHwang, Gyeong S. / Stowe, Haley M. / Paek, Eunsu et al. | 2014
- 851
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Operable persistent photoconductivity of Bi2S3 nested nano-networksTian, Ye / Guo, Chuan Fei / Zhang, Jianming et al. | 2014
- 858
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On the directionality and non-linearity of halogen and hydrogen bondsGrant Hill, J. / Legon, Anthony C. et al. | 2014
- 868
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The key role of polymer grafted nanoparticles in the phase miscibility of an LCST mixtureKar, Goutam Prasanna / Bharati, Avanish / Xavier, Priti et al. | 2014
- 878
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Elucidating the effect of copper as a redox additive and dopant on the performance of a PANI based supercapacitorPandey, Kavita / Yadav, Pankaj / Mukhopadhyay, Indrajit et al. | 2014
- 888
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Can metal-free silicon-doped hexagonal boron nitride nanosheets and nanotubes exhibit activity toward CO oxidation?Lin, Sen / Ye, Xinxin / Huang, Jing et al. | 2014
- 896
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Electronic structures at the interface between Au and CH3NH3PbI3Liu, Xiaoliang / Wang, Chenggong / Lyu, Lu et al. | 2014
- 903
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Size-dependent pressure-induced amorphization: a thermodynamic panoramaMachon, Deni / Mélinon, Patrice et al. | 2014
- 911
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An experimental and theoretical study of the gas phase kinetics of atomic chlorine reactions with CH3NH2, (CH3)2NH, and (CH3)3NNicovich, J. M. / Mazumder, S. / Laine, P. L. et al. | 2014
- 918
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Intermediates caught in the act: tracing insulin amyloid fibril formation in time by combined optical spectroscopy, light scattering, mass spectrometry and microscopyGladytz, A. / Lugovoy, E. / Charvat, A. et al. | 2014
- 928
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The planar electric double layer capacitance for the solvent primitive model electrolyteLamperski, Stanisław / Płuciennik, Monika / Outhwaite, Christopher W. et al. | 2014
- 933
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Photocatalytic H2 evolution on MoS2–TiO2 catalysts synthesized via mechanochemistryZhu, Yanyan / Ling, Qiang / Liu, Yanfang et al. | 2014
- 941
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Molecular charge transfer by adsorbing TCNQ/TTF molecules via π–π interaction: a simple and effective strategy to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbonsLiu, Dan / Yu, Guangtao / Sun, Yuanhui et al. | 2014
- 941
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Molecular charge transfer by adsorbing TCNQ/TTF molecules viap-p interaction: a simple and effective strategy to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbonsLiu, D. / Yu, G. / Sun, Y. et al. | 2015
- 951
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Observation of nondispersing classical-like molecular rotationKorobenko, Aleksey / Hepburn, John W. / Milner, Valery et al. | 2014
- 957
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Structural band-gap tuning in g-C3N4Zuluaga, Sebastian / Liu, Li-Hong / Shafiq, Nati et al. | 2014
- 963
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Water and polymer dynamics in a model polysaccharide hydrogel: the role of hydrophobic/hydrophilic balanceRossi, B. / Venuti, V. / D'Amico, F. et al. | 2014
- 972
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Metastable behavior of noble gas inserted tin and lead fluoridesPan, Sudip / Gupta, Ashutosh / Mandal, Subhajit et al. | 2014
- 983
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“Tschitschibabin type biradicals”: benzenoid or quinoid?Ravat, Prince / Baumgarten, Martin et al. | 2014
- 992
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Adsorption of metal adatoms on single-layer phosphoreneKulish, Vadym V. / Malyi, Oleksandr I. / Persson, Cla et al. | 2014
- 1001
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Nano-design of quantum dot-based photocatalysts for hydrogen generation using advanced surface molecular chemistryYu, Weili / Noureldine, Dalal / Isimjan, Tayirjan et al. | 2014
- 1010
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Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculationsHellweg, Arnim / Rappoport, Dmitrij et al. | 2014
- 1025
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Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximationZhang, Du / Peng, Degao / Zhang, Peng et al. | 2014
- 1039
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A first-principles study of the III–IV–V semiconductor nanosheetsBhattacharya, Amrita / Bhattacharya, Saswata / Das, G. P. et al. | 2014
- 1070
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In situ non-aqueous nucleation and growth of next generation rare-earth-free permanent magnetsYoon, Hyojung / Xu, Aoran / Sterbinsky, George E. et al. | 2014
- 1077
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Whirl-enhanced continuous wave laser trapping of particlesBartkiewicz, S. / Miniewicz, A. et al. | 2014
- 1099
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Modulating the phase transition between metallic and semiconducting single-layer MoS2 and WS2 through size effectsHu, Ziyu / Zhang, Shengli / Zhang, Yan-Ning et al. | 2014
- 1106
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Reverse hydrotropy by complex formationWojciechowski, Kamil / Gutberlet, Thoma / Raghuwanshi, Vikram Singh et al. | 2014
- 1114
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Buffers more than buffering agent: introducing a new class of stabilizers for the protein BSAGupta, Bhupender S. / Taha, Mohamed / Lee, Ming-Jer et al. | 2014
- 1134
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Tuning the singlet–triplet energy gap of AIE luminogens: crystallization-induced room temperature phosphorescence and delay fluorescence, tunable temperature response, highly efficient non-doped organic light-emitting diodesLi, Jie / Jiang, Yibin / Cheng, Juan et al. | 2014
- 1142
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A questionable excited-state double-proton transfer mechanism for 3-hydroxyisoquinolineZhao, Jinfeng / Chen, Junsheng / Cui, Yanling et al. | 2014
- 1151
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Entropy-controlled biradical-quinoid isomerization of a p-conjugated delocalized biradicalMutoh, K. / Nakagawa, Y. / Hatano, S. et al. | 2015
- 1151
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Entropy-controlled biradical–quinoid isomerization of a π-conjugated delocalized biradicalMutoh, Katsuya / Nakagawa, Yuki / Hatano, Sayaka et al. | 2014
- 1156
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Stability and spinodal decomposition of the solid-solution phase in the ruthenium–cerium–oxide electro-catalystLi, Yanmei / Wang, Xin / Shao, Yanqun et al. | 2014
- 1165
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Visible-light sensitization of boron-doped nanocrystalline diamond through non-covalent surface modificationKrysova, Hana / Vlckova-Zivcova, Zuzana / Barton, Jan et al. | 2014
- 1173
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Surface-enhanced Raman scattering on a hierarchical structural Ag nano-crown array in different detection waysWang, Yi / Wang, Yuyang / Wang, Hailong et al. | 2014
- 1180
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Novel metastable compounds in the Zr–B system: an ab initio evolutionary studyLi, Jian / Fan, Changzeng et al. | 2014
- 1189
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Terbium-doped gadolinium oxide nanoparticles prepared by laser ablation in liquid for use as a fluorescence and magnetic resonance imaging dual-modal contrast agentChen, Fei / Chen, Min / Yang, Chuan et al. | 2014
- 1197
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Near-band-edge exciton polarization change in ZnO nanowiresZeng, Zaiping / Petoni, Alexia / Garoufalis, Christos S. et al. | 2014
- 1204
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Acetone and the precursor ligand acetylacetone: distinctly different electron beam induced decomposition?Warneke, Jona / Van Dorp, Willem F. / Rudolf, Petra et al. | 2014
- 1217
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Pristine graphdiyne-hybridized photocatalysts using graphene oxide as a dual-functional coupling reagentZhang, Xiao / Zhu, Mingshan / Chen, Penglei et al. | 2014
- 1226
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Calculation of the chemical potential and the activity coefficient of two layers of CO2 adsorbed on a graphite surfaceTrinh, T.T. / Bedeaux, D. / Simon, J.-M. et al. | 2014
- 1234
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Enhanced electrochromic properties of a polypyrrole–indigo carmine–gold nanoparticles nanocompositeLoguercio, L. F. / Alves, C. C. / Thesing, A. et al. | 2014
- 1241
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Kinetics of copper nanoparticle precipitation in phosphate glass: an isothermal plasmonic approachSendova, Mariana / Jiménez, José A. / Smith, Robert et al. | 2014
- 1247
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Analysis of solvent induced porous PMMA–Bioglass monoliths by the phase separation method – mechanical and in vitro biocompatible studiesDurgalakshmi, D. / Balakumar, S. et al. | 2014
- 1257
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Performance improvement of Li-rich layer-structured Li1.2Mn0.54Ni0.13Co0.13O2 by integration with spinel LiNi0.5Mn1.5O4Feng, Xin / Yang, Zhenzhong / Tang, Daichun et al. | 2014
- 1265
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Developing an aqueous approach for synthesizing Au and M@Au (M = Pd, CuPt) hybrid nanostars with plasmonic propertiesDu, Jingshan / Yu, Junjie / Xiong, Yalin et al. | 2014
- 1273
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Efficiency of ruthenium dye sensitized solar cells enhanced by 2,6-bis[1-(phenylimino)ethyl]pyridine as a co-sensitizer containing methyl substituents on its phenyl ringsWei, Liguo / Na, Yong / Yang, Yulin et al. | 2014
- 1281
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Surface mediated chiral interactions between cyclodextrins and propranolol enantiomers: a SERS and DFT studyStiufiuc, Rare / Iacovita, Cristian / Stiufiuc, Gabriela et al. | 2014
- 1299
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Concentration effects on intrachain polaron recombination in conjugated polymersRibeiro Junior, Luiz Antonio / da Cunha, Wiliam Ferreira / de Almeida Fonseca, Antonio Luciano et al. | 2014
- 1317
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Michaelis–Menten kinetics under non-isothermal conditionsLervik, Ander / Kjelstrup, Signe / Qian, Hong et al. | 2014
- 1321
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The preferred upconversion pathway for the red emission of lanthanide-doped upconverting nanoparticles, NaYF4:Yb3+,Er3+Electronic supplementary information (ESI) available: Details of reagents, the synthetic procedure, characterization and spectroscopy of UCNPs. See DOI: 10.1039/c5cp01634gLee, Hohjai et al. | 2015
- 1325
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Yolk–shell structured Gd2O3:Eu3+ phosphor prepared by spray pyrolysis: the effect of preparation conditions on microstructure and luminescence propertiesCho, Jung Sang / Jung, Kyeong Youl / Kang, Yun Chan et al. | 2014
- 1326
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Fullerene recognition with molecular tweezers made up of efficient buckybowls: a dispersion-corrected DFT studyElectronic supplementary information (ESI) available: NCI plots and full geometries. See DOI: 10.1039/c5cp00407aRodríguez-Otero, Jesús et al. | 2015
- 1328
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Visible-light photocatalysis in Cu2Se nanowires with exposed {111} facets and charge separation between (111) and (1&cmb.macr;1&cmb.macr;1&cmb.macr;) polar surfacesElectronic supplementary information (ESI) available: Preparation, SEM image and XRD pattern of Cu2Se powders, Relaxed geometries and surface energies for the (111), (12&cmb.macr;1) and (2&cmb.macr;02) surfaces of Cu2Se, SEM image and XRD pattern of the sample 3 after four cycles. See DOI: 10.1039/c5cp00450kLiu, Bin et al. | 2015
- 1331
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High-resolution probing heparan sulfate-antithrombin interaction on a single endothelial cell surface: single-molecule AFM studiesElectronic supplementary information (ESI) available: Supporting figures. See DOI: 10.1039/c5cp01305dQiu, Hong et al. | 2015
- 1332
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From zeolite nets to sp3 carbon allotropes: a topology-based multiscale theoretical studyBaburin, Igor A. / Proserpio, Davide M. / Saleev, Vladimir A. et al. | 2014
- 1334
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Controllable optical transitions of amorphous Mg and Mg-Ni films via electrochemical methodsGu, Xinyuan et al. | 2015
- 1337
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Highly active electrolytes for rechargeable Mg batteries based on a [Mg2(μ-Cl)2]2+ cation complex in dimethoxyethaneElectronic supplementary information (ESI) available: Detailed synthesis methods, full details of single crystal X-ray structure refinement and additional supporting figures. See DOI: 10.1039/c5cp00859jLiu, Jun et al. | 2015
- 1338
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Synergy and pinning effects in a monatomic liquid film in confined conditionsElectronic supplementary information (ESI) available: Video 1: the process of nucleation via the synergy between Q2D-Is and the string SRO. Video 2: the process of crystal growth through the assimilation of Q2D-Is in the direction parallel to close-packed planes. Video 3: the process of crystal growth through the assimilation of Q2D-Is in the direction perpendicular to close-packed planes. Video 4: the process of assimilation of Q2D-I by crystalline zones during parallel growth. Video 5: the process of assimilation of Q2D-I by crystalline zones during perpendicular growth. See DOI: 10.1039/c5cp00354gZhang, Leining et al. | 2015
- 1339
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The acidity/basicity of metal-containing ionic liquids: insights from surface analysis and the Fukui functionWu, Weihong / Lu, Yunxiang / Ding, Hairong et al. | 2014
- 1347
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The mechanism of the Pd-catalyzed formation of coumarins: a theoretical studyNedd, S. / Alexandrova, A. N. et al. | 2014
- 1351
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Electrochemical behavior of thin-film Sm-doped ceria: insights from the point-contact configurationHaile, Sossina M et al. | 2015
- 1352
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The role of charge transfer in the oxidation state change of Ce atoms in the TM13-CeO2(111) systems (TM = Pd, Ag, Pt, Au): a DFT + U investigationElectronic supplementary information (ESI) available: Extra density of states and the Bader charge results for every atom. See DOI: 10.1039/c4cp06016dKiejna, Adam et al. | 2015
- 1354
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Plasmonic gold–poly(N-isopropylacrylamide) core–shell colloids with homogeneous density profiles: a small angle scattering studyDulle, Martin / Jaber, Sarah / Rosenfeldt, Sabine et al. | 2014
- 1359
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Geometries, stabilities and fragmental channels of neutral and charged sulfur clusters: SnQ (n = 3-20, Q = 0, ±1)Electronic supplementary information (ESI) available: Details of the low-lying isomers, vibrational frequencies, HOMO-LUMO energy gaps and Cartesian coordinates of neutral and charged sulfur clusters. See DOI: 10.1039/c5cp00728cLu, Cheng et al. | 2015
- 1364
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Structural change of NaO1/2-WO3-NbO5/2-LaO3/2-PO5/2 glass induced by electrochemical substitution of sodium ions with protonsKuwata, Naoaki et al. | 2015
- 1366
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Promising gaseous and electrochemical hydrogen storage properties of porous Mg-Pd films under mild conditionsXin, Gongbiao et al. | 2015
- 1368
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Effect of in situ synthesized Fe2O3 and Co3O4 nanoparticles on electroactive β phase crystallization and dielectric properties of poly(vinylidene fluoride) thin filmsThakur, Pradip / Kool, Arpan / Bagchi, Biswajoy et al. | 2014
- 1368
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Effect of in situ synthesized Fe2O3 and Co3O4 nanoparticles on electroactive b phase crystallization and dielectric properties of poly(vinylidene fluoride) thin filmsThakur, P. / Kool, A. / Bagchi, B. et al. | 2015
- 1368
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Spectral dependence of nonlinear optical properties of symmetrical octatetraynes with p-substituted phenyl end-groupsElectronic supplementary information (ESI) available: Preparation, NMR spectra, X-ray details and higher order NLO effects. CCDC 1042757 and 1042758. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5cp01661dKo kowski, Rados aw et al. | 2015
- 1371
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Dithiafulvalene functionalized diketopyrrolopyrrole based sensitizers for efficient hydrogen productionElectronic supplementary information (ESI) available: General information, synthesis and characterization details of dyes, and cyclic voltammetry and theoretical data. See DOI: 10.1039/c5cp01777gPal, Ujjwal et al. | 2015
- 1379
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Mechanical deformation mechanisms and properties of amyloid fibrilsChoi, Bumjoon / Yoon, Gwonchan / Lee, Sang Woo et al. | 2014
- 1390
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Thermodynamic and kinetic characterization of transmembrane helix associationPawar, Aiswarya B. / Deshpande, Sneha A. / Gopal, Srinivasa M. et al. | 2014
- 1399
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Towards biochemically relevant QM computations on nucleic acids: controlled electronic structure geometry optimization of nucleic acid structural motifs using penalty restraint functionsKruse, Holger / Šponer, Jiří et al. | 2014
- 1411
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Water transport in the nano-pore of the calcium silicate phase: reactivity, structure and dynamicsHou, Dongshuai / Li, Zongjin / Zhao, Tiejun et al. | 2014
- 1424
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Structure, stability and elasticity of DNA nanotubesJoshi, Himanshu / Dwaraknath, Anjan / Maiti, Prabal K. et al. | 2014
- 1435
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Solid state concentration quenching of organic fluorophores in PMMAGreen, Adam P. / Buckley, Alastair R. et al. | 2014
- 1441
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Graphyne-supported single Fe atom catalysts for CO oxidationWu, Ping / Du, Pan / Zhang, Hui et al. | 2014
- 1458
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Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD studyNierzwicki, L. / Wieczor, M. / Censi, V. et al. | 2014
- 1469
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Determination of oxygen adsorption–desorption rates and diffusion rate coefficients in perovskites at different oxygen partial pressures by a microkinetic approachRochoux, M. / Guo, Y. / Schuurman, Y. et al. | 2014
- 1482
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Nanoscale spinel LiFeTiO4 for intercalation pseudocapacitive Li+ storageChen, Ruiyong / Knapp, Michael / Yavuz, Murat et al. | 2014
- 1489
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The dynamic crossover in dielectric relaxation behavior of ice IhPopov, Ivan / Puzenko, Alexander / Khamzin, Airat et al. | 2014
- 1498
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Electrochemical energy storage by polyaniline nanofibers: high gravity assisted oxidative polymerization vs. rapid mixing chemical oxidative polymerizationZhao, Yibo / Wei, Huige / Arowo, Mose et al. | 2014
- 1504
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Back cover| 2014
- 13235
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Bio-inspired design of electrocatalysts for oxalate oxidation: a combined experimental and computational study of Mn-N-C catalystsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00676gBabanova, Sofia et al. | 2015
- 13257
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Fluorinated graphene dielectric films obtained from functionalized graphene suspension: preparation and propertiesAleksandrov, G. N et al. | 2015
- 13274
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The biocompatibility and anti-biofouling properties of magnetic core-multishell Fe@C NWs-AAO nanocompositesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01019eSort, Jordi et al. | 2015
- 13315
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Separating the contributions of the volume change upon mixing, permittivity contrast and molecular interactions in the excess relative permittivity of liquid mixturesReis, João Carlos R et al. | 2015
- 13323
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The correlation of the binding mechanism of the polypyrrole-carbon capacitive interphase with electrochemical stability of the composite electrodeIgnaszak, Anna et al. | 2015
- 13333
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In situ unravelling structural modulation across the charge-density-wave transition in vanadium disulfideElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01326gGuo, Yuqiao et al. | 2015
- 13347
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In situ formed Bi/BiOBrxI1−x heterojunction of hierarchical microspheres for efficient visible-light photocatalytic activityZheng, Chunrui et al. | 2015
- 13355
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Atomistic modeling to optimize composition and characterize structure of Ni-Zr-Mo metallic glassesLi, J. H et al. | 2015
- 13366
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The effects of thermal and electric fields on the electronic structures of siliceneLian, Chao et al. | 2015
- 13374
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A molecular material based on electropolymerized cobalt macrocycles for electrocatalytic hydrogen evolutionElectronic supplementary information (ESI) available: Additional XPS and electrochemical data. See DOI: 10.1039/c5cp01210dLescop, Benoit et al. | 2015
- 13387
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Single-molecule spectroscopy and femtosecond transient absorption studies on the excitation energy transfer process in ApcE(1-240) dimersElectronic supplementary information (ESI) available: The structure and absorption spectrum of APC trimers and additional information. See DOI: 10.1039/c5cp01687hLong, Saran et al. | 2015
- 13421
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Perspectives on the energy landscape of Au-Cl binary systems from the structural phase diagram of AuxCly (x + y = 20)Electronic supplementary information (ESI) available: The symmetries and relative energies of the low-lying isomers are given in Fig. S1 and S2, respectively. The superatomic models and AdNDP localized natural bonding orbitals of 17I, 18I and 19I clusters are collected in Fig. S3-S5. See DOI: 10.1039/c5cp01863cCheng, Longjiu et al. | 2015
- 13429
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A model for predicting the thermal conductivity of SiO2-Ge nanoparticle compositesElectronic supplementary information (ESI) available: A computer animation which graphically visualizes the effect of embedded Ge QDs. See DOI: 10.1039/c5cp00129cNadtochiy, Andriy et al. | 2015
- 13451
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A low-cost and advanced SiOx-C composite with hierarchical structure as an anode material for lithium-ion batteriesElectronic supplementary information (ESI) available: The 29Si-NMR spectra for the SiOx-C composite, the element analysis of EDS for the SiOx-C composite, HRTEM image of the SiOx-C composite after discharging to 0.01 V, and magnified HRTEM image of (b) region 1 and (c) region 2. See DOI: 10.1039/c5cp01212kLiang, Yunhui et al. | 2015
- 13466
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Improvement of thermoelectric efficiency of the polyaniline molecular junction by the doping processSoleimani, Hamid Rahimpour et al. | 2015
- 13472
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A new schematic for poly(3-alkylthiophene) in an amorphous film studied using a novel structural index in infrared spectroscopyShioya, N et al. | 2015
- 13512
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Luminescence studies on SnO2 and SnO2:Eu nanocrystals grown by laser assisted flow depositionSantos, N. F et al. | 2015
- 13531
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Construction of flexible photoelectrochemical solar cells based on ordered nanostructural BiOI/Bi2S3 heterojunction filmsElectronic supplementary information (ESI) available: XRD patterns of Bi2S3 on ITO glass, Raman spectra of BiOI/Bi2S3-3 and pure Bi2S3, XPS analysis of BiOI/Bi2S3-0.5, J-V characteristics in the dark, and phase spectra. See DOI: 10.1039/c4cp05749jJia, Huimin et al. | 2015
- 13539
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Cleavage of hydrogen by activation at a single non-metal centre - towards new hydrogen storage materialsGrabowski, S awomir J et al. | 2015
- 13547
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Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigationFisher, Timothy S et al. | 2015
- 13553
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Molecular design of triazine and carbazole based host materials for blue phosphorescent organic emitting diodesLee, Jun Yeob et al. | 2015
- 13559
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A density functional theory insight towards the rational design of ionic liquids for SO2 captureElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00076aAtilhan, Mert et al. | 2015
- 13575
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A molecular dynamics study of CaCO3 nanoparticles in a hydrophobic solvent with a stearate co-surfactantElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00428dChahine, Samir et al. | 2015
- 13582
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Coordination properties of a metal chelator clioquinol to Zn2+ studied by static DFT and ab initio molecular dynamicsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01615kRodríguez-Santiago, Luis et al. | 2015
- 13613
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Irreversible structural change of a dry ionic liquid under nanoconfinementElectronic supplementary information (ESI) available: Complementary force-distance isotherms, refractive index, dynamics of film-thickness transitions, model for elastic forces, Gaussian fit to the low-q WAXS reflection, AFM force measurements with a sharp tip, XPS spectrum, schematics of the main features of the eSFA and optimized geometry of [HMIM] EtSO4. See DOI: 10.1039/c4cp05592fKim, Hojun et al. | 2015
- 13625
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A kinetic and thermochemical database for organic sulfur and oxygen compoundsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05631kAguilera-Iparraguirre, Jorge et al. | 2015
- 13654
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Theoretical simulation of the reduction of graphene oxide by lithium naphthalenideChen, Chu et al. | 2015
- 13659
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Ultrafast primary processes of the stable neutral organic radical, 1,3,5-triphenylverdazyl, in liquid solutionVöhringer, Peter et al. | 2015
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Electronic structure and photoelectron spectra of Bn with n = 26-29: an overview of structural characteristics and growth mechanism of boron clustersElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01851jTai, Truong Ba et al. | 2015
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The histone H3 N-terminal tail: a computational analysis of the free energy landscape and kineticsElectronic supplementary information (ESI) available: The analysis of convergence of simulations and secondary structure propensities of the histone H3 tail from implicit solvent simulations are included. Also shown are representative structures for the 9th and 122nd macro states, which feature the slowest transition in the MFPT analysis. See DOI: 10.1039/c5cp01858gCui, Qiang et al. | 2015
- 13733
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CO2 sensing of La0.875Ca0.125FeO3 in wet vapor: a comparison of experimental results and first-principles calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00096cLi, Ling et al. | 2015
- 13743
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Alcohol-soluble bis(tpy)thiophenes: new building units for constitutional dynamic conjugated polyelectrolytesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01000dŠloufová, Ivana et al. | 2015
- 13757
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Uranyl adsorption at solvated edge surfaces of 2 : 1 smectites. A density functional studyElectronic supplementary information (ESI) available: Lattice parameters for the bulk structures of clay mineral models; schematic representation of all adsorption sites studied; detailed tables with the structural parameters of all optimized complexes. See DOI: 10.1039/c5cp01074hKremleva, Alena et al. | 2015
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Correction: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complexDelcey, Mickaël G et al. | 2015
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Modulating the correlation and squeezing of phase-conjugate four-wave mixing via the polarizable dressing statesZhang, Yanpeng et al. | 2015
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Simultaneous binding of a cyclophane and classical intercalators to DNA: observation of FRET-mediated white light emissionElectronic supplementary information (ESI) available: Absorption and emission changes of DNA-bound CP in the presence of PI, fluorescence decay profile of DNA-bound CP in the presence of higher EHD concentrations, TRES analysis of DNA-bound CP and PI and TRES analysis of DNA-bound CP and EHD. See DOI: 10.1039/c5cp00208gSanju, Krishnankutty S et al. | 2015
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Strong field laser control of photochemistryGonzález-Vázquez, Jesús et al. | 2015
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The low coordination number of nitrogen in hard tungsten nitrides: a first-principles studyZhao, Zhonglong et al. | 2015
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Activation helix orientation of the estrogen receptor is mediated by receptor dimerization: evidence from molecular dynamics simulationsElectronic supplementary information (ESI) available: Movie 1: H12 conformational sampling in an ERα monomer based on simulation aMDm2, which describes the observed and activation helix populations under and above H11 presented in Fig. 1, respectively. Movie 2: transition of H12 from an unfolded form to an antagonist and then an antagonist conformation via Path 1. Movie 3: transition of H12 from an unfolded form to an antagonist via Path 2. Movie 4: transition of H12 from an unfolded form to an antagonist conformation via Path 1. See DOI: 10.1039/c5cp00327jFratev, Filip et al. | 2015
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Stiffness and evolution of interfacial micropancakes revealed by AFM quantitative nanomechanical imagingZhao, Binyu et al. | 2015
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Hydrogen bonding motifs in a hydroxy-bisphosphonate moiety: revisiting the problem of hydrogen bond identificationElectronic supplementary information (ESI) available: H-bond motifs, populations, relative energy terms, equilibrium constants and hydrogen bond properties of all conformers in HL and H2L forms of HEDP. Fitted functional forms, fit parameters and regression quality obtained between the best correlated features of H-bond. Benchmark calculations with correlation consistent basis sets. Distribution of all H-bonds in MBP and HEDP over geometrical parameters. See DOI: 10.1039/c5cp00693gAshouri, Mitra et al. | 2015