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
- 6009
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A QCT study of the role of the symmetric and antisymmetric stretch mode excitations of methane in the O(3P) + CH4 (νi = 0, 1; i = 1, 3) reactionEspinosa-Garcia, J. / Rangel, C. / Garcia-Bernaldez, J. C. et al. | 2015
- 565
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On the crossroads of current polyelectrolyte theory and counterion-specific effectsElectronic supplementary information (ESI) available: Experimental details, additional neutron and X-ray scattering data. See DOI: 10.1039/c4cp05469eRollet, Anne-Laure et al. | 2015
- 566
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Binary cooperative NiCo2O4 on the nickel foams with quasi-two-dimensional precursors: a bridge between 'supercapacitor' and 'battery' in electrochemical energy storageElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05228eQu, Liangti et al. | 2015
- 567
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Physical state and acidity of inorganic sulfate can regulate the production of secondary organic material from isoprene photooxidation productsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp04942jMcKinney, Karena et al. | 2015
- 5704
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Insights into the effects of mutations on Cren7–DNA binding using molecular dynamics simulations and free energy calculationsChen, Lin / Zheng, Qing-Chuan / Zhang, Hong-Xing et al. | 2015
- 584
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Extensive theoretical studies on two new members of the FOX-7 family: 5-(dinitromethylene)-1,4-dinitramino-tetrazole and 1,1′-dinitro-4,4′-diamino-5,5′-bitetrazole as energetic compoundsElectronic supplementary information (ESI) available:. See DOI: 10.1039/c4cp04883kZhang, Tong-Lai et al. | 2015
- 585
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Diradical character and nonlinear optical properties of buckyferrocenes: focusing on the use of suitably modified fullerene fragmentsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05175kShkir, Mohd et al. | 2015
- 5901
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The direct and precursor mediated dissociation rates of H2 on a Ni(111) surfaceWang, Wenji / Zhao, Yi et al. | 2015
- 616
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Conformational dynamics of carbohydrates: Raman optical activity of d-glucuronic acid and N-acetyl-d-glucosamine using a combined molecular dynamics and quantum chemical approachElectronic supplementary information (ESI) available: Calculated ROA spectra for the 4 individual GlcNAc conformers using the OPTALL and OPTGlcNAc approaches. See DOI: 10.1039/c4cp05517aCheeseman, James R et al. | 2015
- 6028
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Tensile strain induced half-metallicity in graphene-like carbon nitrideLi, Hengshuai / Hu, Haiquan / Bao, Chunjiang et al. | 2015
- 636
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Nonlinear absorption, nonlinear scattering, and optical limiting properties of MoS2-ZnO composite-based organic glassesElectronic supplementary information (ESI) available: Comparison of the high-magnification TEM images of MoS2 between MoS2-ZnO. See DOI: 10.1039/c4cp05227gQu, Bin et al. | 2015
- 644
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Facile synthesis and enhanced microwave absorption properties of novel hierarchical heterostructures based on a Ni microsphere-CuO nano-rice core-shell compositeElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05229cFan, Bingbing et al. | 2015
- 653
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Effects of the electron polarization on dynamic nuclear polarization in solidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05625fGoldfarb, D et al. | 2015
- 666
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Large protonation-gated photochromism of an OPE-embedded difurylperfluorocyclopenteneElectronic supplementary information (ESI) available: It refers to the topics: (1) system of equations for calculating the equilibrium concentrations of the species B, BH+, BH22+, HA and A−; (2) absorbance/absorbance diagrams for the spectral change on titration of So by TFAH; (3) simulated spectra of the three protolytic forms; (4) defining a pHnon-aq in a non-aqueous aprotic solvent; (5) calculation of the fractions of the protolytic forms during forward and back titration; (6) derivations of the pH dependent quantum yields of individual protolytic forms. See DOI: 10.1039/c4cp05258gHuhn, Thomas et al. | 2015
- 676
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The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: a first-principles studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp04976dInfante, Ivan et al. | 2015
- 687
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Developing functionalized Fe3O4-Au nanoparticles: a physico-chemical insightElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05854bLuchini, Alessandra et al. | 2015
- 698
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Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitorsElectronic supplementary information (ESI) available: Table S1. The individual energy components of the binding free energies predicted by MM/GBSA based on three different solute dielectric constants (kcal mol−1); Fig. S1. Correlations between the experimental bioactivities and the docking scores based on different conformations extracted from the MD trajectories for (a) 4FNZ and (b) 4DCE; Fig. S2. Correlations between the experimental bioactivities and (a) nonpolar energy components or (b) polar energy components based on three different solute dielectric constants. See DOI: 10.1039/c4cp05440gLi, Dan et al. | 2015
- 5493
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Front cover| 2015
- 5495
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Contents list| 2015
- 5514
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Classical nucleation theory of homogeneous freezing of water: thermodynamic and kinetic parametersIckes, Luisa / Welti, André / Hoose, Corinna et al. | 2015
- 5538
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Competition between electron transfer, trapping, and recombination in CdS nanorod–hydrogenase complexesUtterback, James K. / Wilker, Molly B. / Brown, Katherine A. et al. | 2015
- 5543
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Dynamic spreading of a nanosized droplet on a solid in an electric fieldSong, F. H. / Li, B. Q. / Li, Y. et al. | 2015
- 5547
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Synergistic photocatalytic hydrogen evolution over oxide nanosheets combined with photochemically inert additivesNakato, Teruyuki / Fujita, Takako / Mouri, Emiko et al. | 2015
- 5551
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New insight into the structure of thiolated gold clusters: a structural prediction of the Au187(SR)68 clusterTlahuice-Flores, A. et al. | 2015
- 5556
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Abnormal thermal expansion properties of cubic NaZn13-type La(Fe,Al)13 compoundsLi, Wen / Huang, Rongjin / Wang, Wei et al. | 2015
- 5561
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Gas-phase spectroscopy of singly reduced tris(bipyridine)ruthenium ions, Ru(bipy)3+Byskov, Camilla Skinnerup / Weber, J. Mathia / Nielsen, Steen Brøndsted et al. | 2015
- 5565
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A facile electrochemical route to the preparation of uniform and monoatomic copper shells for gold nanoparticlesGründer, Y. / Ramasse, Q. M. / Dryfe, R. A. W. et al. | 2015
- 5569
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Semiconductor–metal transition induced by nanoscale stabilizationHörmann, Nicolas G. / Gross, Axel / Kaghazchi, Payam et al. | 2015
- 5574
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Contact angles of surfactant solutions on heterogeneous surfacesMilne, A. J. B. / Elliott, J. A. W. / Amirfazli, A. et al. | 2015
- 5586
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Confinement of massless Dirac fermions in the graphene matrix induced by the B/N heteroatomsYu, Shansheng / Zheng, Weitao / Ao, Zhimin et al. | 2015
- 5594
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Modeling of catalytically active metal complex species and intermediates in reactions of organic halides electroreductionLytvynenko, Anton S. / Kolotilov, Sergey V. / Kiskin, Mikhail A. et al. | 2015
- 5606
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Binary cooperative NiCo2O4 on the nickel foams with quasi-two-dimensional precursors: a bridge between ‘supercapacitor’ and ‘battery’ in electrochemical energy storagePeng, Tao / Qian, Zhongyu / Wang, Jun et al. | 2015
- 5613
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N,F-monodoping and N/F-codoping effects on the electronic structures and optical performances of Zn2GeO4Li, Yulu / Ding, Kaining / Cheng, Beisi et al. | 2015
- 5624
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On the dissolution of lithium sulfate in water: anion photoelectron spectroscopy and density functional theory calculationsFeng, Gang / Hou, Gao-Lei / Xu, Hong-Guang et al. | 2015
- 5632
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On the interaction of water-soluble binders and nano silicon particles: alternative binder towards increased cycling stability at elevated temperaturesKlamor, S. / Schröder, M. / Brunklaus, G. et al. | 2015
- 5642
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Disorder engineering of undoped TiO2 nanotube arrays for highly efficient solar-driven oxygen evolutionSalari, M. / Aboutalebi, S. H. / Aghassi, A. et al. | 2015
- 5650
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On the crossroads of current polyelectrolyte theory and counterion-specific effectsMalikova, Natalie / Rollet, Anne-Laure / Čebašek, Sašo et al. | 2015
- 5659
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Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2Tasinato, Nicola / Grimme, Stefan et al. | 2015
- 5670
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Physical state and acidity of inorganic sulfate can regulate the production of secondary organic material from isoprene photooxidation productsKuwata, Mikinori / Liu, Yingjun / McKinney, Karena et al. | 2015
- 5679
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Adsorption and corrosion inhibition effect of Schiff base molecules on the mild steel surface in 1 M HCl medium: a combined experimental and theoretical approachSaha, Sourav Kr. / Dutta, Alokdut / Ghosh, Pritam et al. | 2015
- 5691
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An ultrafast molecular rotor based ternary complex in a nanocavity: a potential “turn on” fluorescence sensor for the hydrocarbon chainMurudkar, Sushant / Mora, Aruna K. / Singh, Prabhat K. et al. | 2015
- 5712
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The fundamental flaw of the HSAB principle is revealed by a complete speciation analysis of the [PtCl6−nBrn]2− (n = 0–6) systemGerber, W. J. / van Wyk, P.-H. / van Niekerk, D. M. E. et al. | 2015
- 5725
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The binding and insertion of imidazolium-based ionic surfactants into lipid bilayers: the effects of the surfactant size and salt concentrationLee, Hwankyu / Jeon, Tae-Joon et al. | 2015
- 5734
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Structural and dynamical anomalies of soft particles interacting through harmonic repulsionsOuyang, Wenze / Sun, Bin / Sun, Zhiwei et al. | 2015
- 5743
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Delocalized quantum states enhance photocell efficiencyZhang, Yiteng / Oh, Sangchul / Alharbi, Fahhad H. et al. | 2015
- 5751
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Thermal and shape stability of high-index-faceted rhodium nanoparticles: a molecular dynamics investigationZeng, Xiang-Ming / Huang, Rao / Wen, Yu-Hua et al. | 2015
- 5758
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Sulfone-based electrolytes for aluminium rechargeable batteriesNakayama, Yuri / Senda, Yui / Kawasaki, Hideki et al. | 2015
- 5767
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Mechanisms of hydrogen bond formation between ionic liquids and cellulose and the influence of water contentRabideau, Brooks D. / Ismail, Ahmed E. et al. | 2015
- 5776
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The synthesis of new double-donor chromophores with excellent electro-optic activity by introducing modified bridgesYang, Yuhui / Wang, Haoran / Liu, Fenggang et al. | 2015
- 5785
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Self-assembled trityl radical capsules – implications for dynamic nuclear polarizationMarin-Montesinos, I. / Paniagua, J. C. / Vilaseca, M. et al. | 2015
- 5795
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Correlation between stoichiometry and surface structure of the polar MgAl2O4(100) surface as a function of annealing temperatureJensen, Thomas N. / Rasmussen, Morten K. / Knudsen, Jan et al. | 2015
- 5805
-
Diradical character and nonlinear optical properties of buckyferrocenes: focusing on the use of suitably modified fullerene fragmentsMuhammad, Shabbir / Ito, Soichi / Nakano, Masayoshi et al. | 2015
- 5817
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Tailoring the electronic structure of β-Ga2O3 by non-metal doping from hybrid density functional theory calculationsGuo, Weiyan / Guo, Yating / Dong, Hao et al. | 2015
- 5817
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Tailoring the electronic structure of b-Ga2O3 by non-metal doping from hybrid density functional theory calculationsGuo, W. / Guo, Y. / Dong, H. et al. | 2015
- 5826
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An investigation of organic photovoltaics improvement via extension of the exciton lifetimeYao, En-Ping / Tsai, Yi-Jhe / Hsu, Wei-Chou et al. | 2015
- 5832
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The electronic structure and charge transfer excited states of the endohedral trimetallic nitride C80 (Ih) fullerenes–Zn-tetraphenyl porphyrin dyadsBasurto, Lui / Amerikheirabadi, Fatemeh / Zope, Rajendra et al. | 2015
- 5840
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Extensive theoretical studies on two new members of the FOX-7 family: 5-(dinitromethylene)-1,4-dinitramino-tetrazole and 1,1prime-dinitro-4,4prime-diamino-5,5prime-bitetrazole as energetic compoundsHe, P. / Zhang, J. G. / Wang, K. et al. | 2015
- 5840
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Extensive theoretical studies on two new members of the FOX-7 family: 5-(dinitromethylene)-1,4-dinitramino-tetrazole and 1,1′-dinitro-4,4′-diamino-5,5′-bitetrazole as energetic compoundsHe, Piao / Zhang, Jian-Guo / Wang, Kun et al. | 2015
- 5849
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Surface controlled reduction kinetics of nominally undoped polycrystalline CeO2Knoblauch, Nicole / Dörrer, Lar / Fielitz, Peter et al. | 2015
- 5861
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Modeling laser induced molecule excitation using real-time time-dependent density functional theory: application to 5- and 6-benzyluracilBende, Attila / Toşa, Valer et al. | 2015
- 5872
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Investigating the role of human serum albumin protein pocket on the excited state dynamics of indocyanine green using shaped femtosecond laser pulsesNairat, Muath / Konar, Arkaprabha / Kaniecki, Marie et al. | 2015
- 5878
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Hierarchical graphene@Fe3O4 nanocluster@carbon@MnO2 nanosheet array composites: synthesis and microwave absorption performanceWang, Lei / Huang, Ying / Li, Chao et al. | 2015
- 5887
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Wobble pairs of the HDV ribozyme play specific roles in stabilization of active site dynamicsSripathi, Kamali N. / Banáš, Pavel / Réblová, Kamila et al. | 2015
- 5913
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Long-lived nuclear spin states far from magnetic equivalenceRoy, Soumya Singha et al. | 2015
- 5923
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Designing flexible energy and memory storage materials using cellulose modified graphene oxide nanocompositesKafy, Abdullahil / Sadasivuni, Kishor Kumar / Kim, Hyun-Chan et al. | 2015
- 5932
-
Metal-enhanced luminescence in colloidal solutions of CdSe and metal nanoparticles: investigation of density dependence and optical band overlapRohner, Christian / Tavernaro, Isabella / Chen, Limei et al. | 2015
- 5942
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Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational studyJain, Anubhav / Hautier, Geoffroy / Ong, Shyue Ping et al. | 2015
- 5954
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Metal–organic Kagome lattices M3(2,3,6,7,10,11-hexaiminotriphenylene)2 (M = Ni and Cu): from semiconducting to metallic by metal substitutionChen, Shuang / Dai, Jun / Zeng, Xiao Cheng et al. | 2015
- 5959
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Insights into hydrogen bond donor promoted fixation of carbon dioxide with epoxides catalyzed by ionic liquidsLiu, Mengshuai / Gao, Kunqi / Liang, Lin et al. | 2015
- 5966
-
Topology of the magnetically induced current density and proton magnetic shielding in hydrogen bonded systemsMonaco, Guglielmo / Porta, Paolo Della / Jabłoński, Mirosław et al. | 2015
- 5973
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DNA mediated assembly of quantum dot–protoporphyrin IX FRET probes and the effect of FRET efficiency on ROS generationSingh, Seema / Chakraborty, Anirban / Singh, Vandana et al. | 2015
- 5982
-
Joint spectroscopic and theoretical investigation of cationic cyanine dye Astrazon Orange-R: solvent viscosity controlled relaxation of excited statesLey, Christian / Bordat, Patrice / di Stefano, Luciano H. et al. | 2015
- 5991
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The theoretical investigation on the 4-(4-phenyl-4-a-naphthylbutadieny)-triphenylamine derivatives as hole transporting materials for perovskite-type solar cellsChi, W. J. / Li, Z. S. et al. | 2015
- 5991
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The theoretical investigation on the 4-(4-phenyl-4-α-naphthylbutadieny)-triphenylamine derivatives as hole transporting materials for perovskite-type solar cellsChi, Wei-Jie / Li, Ze-Sheng et al. | 2015
- 5999
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Probing hydrogen-bonding in binary liquid mixtures with terahertz time-domain spectroscopy: a comparison of Debye and absorption analysisTan, Nicholas Y. / Li, Ruoyu / Bräuer, Pierre et al. | 2015
- 6009
-
A QCT study of the role of the symmetric and antisymmetric stretch mode excitations of methane in the O(3P) + CH4 (ni = 0, 1; i = 1, 3) reactionEspinosa-Garcia, J. / Rangel, C. / Garcia-Bernaldez, J. C. et al. | 2015
- 6016
-
Conformational dynamics of carbohydrates: Raman optical activity of d-glucuronic acid and N-acetyl-d-glucosamine using a combined molecular dynamics and quantum chemical approachMutter, Shaun T. / Zielinski, Françoi / Cheeseman, James R. et al. | 2015
- 6036
-
Nonlinear absorption, nonlinear scattering, and optical limiting properties of MoS2–ZnO composite-based organic glassesQu, Bin / Ouyang, Qiuyun / Yu, Xianbo et al. | 2015
- 6044
-
Facile synthesis and enhanced microwave absorption properties of novel hierarchical heterostructures based on a Ni microsphere–CuO nano-rice core–shell compositeZhao, Biao / Shao, Gang / Fan, Bingbing et al. | 2015
- 6053
-
Effects of the electron polarization on dynamic nuclear polarization in solidsHovav, Y. / Shimon, D. / Kaminker, I. et al. | 2015
- 6066
-
Large protonation-gated photochromism of an OPE-embedded difurylperfluorocyclopenteneWolf, Jannic / Huhn, Thoma / Steiner, Ulrich E. et al. | 2015
- 6076
-
The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: a first-principles studyAzpiroz, Jon M. / Ugalde, Jesus M. / Etgar, Lioz et al. | 2015
- 6087
-
Developing functionalized Fe3O4–Au nanoparticles: a physico-chemical insightLuchini, Alessandra / Vitiello, Giuseppe / Rossi, Francesca et al. | 2015
- 6098
-
Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitorsKong, Xiaotian et al. | 2015
- 6114
-
Buckybowl superatom states: a unique route for electron transport?Zoppi, L. / Martin-Samos, L. / Baldridge, K. K. et al. | 2015
- 6122
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Unexpected efficiency boosting in CO2-microemulsions: a cyclohexane depletion zone near the fluorinated surfactants evidenced by a systematic SANS contrast variation studyPütz, Y. / Grassberger, L. / Lindner, P. et al. | 2015
- 6135
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Back cover| 2015
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Correlation between stoichiometry and surface structure of the polar MgAl2O4(100) surface as a function of annealing temperatureElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05878jKnudsen, Jan et al. | 2015