PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
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
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The screened pseudo-charge repulsive potential in perturbed orbitals for band calculations by DFT+UElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00025aHuang, Bolong et al. | 2017
- 756
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Design of fast ion conducting cathode materials for grid-scale sodium-ion batteriesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00037eWong, Lee Loong et al. | 2017
- 756
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Defects in crystalline PVDF: a density functional theory-density functional tight binding studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00510eArabnejad, Saeid et al. | 2017
- 7607
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Metal diffusion barriers for GaAs solar cellsvan Leest, R. H. / Mulder, P. / Bauhuis, G. J. et al. | 2017
- 776
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Modelling of the charge carrier mobility in disordered linear polymer materialsElectronic supplementary information (ESI) available: Fragment orbital approach calculation of hole transfer integrals between covalently bound monomer units in a dimer using Gaussian 09 program. See DOI: 10.1039/c6cp07789gToman, Petr et al. | 2017
- 778
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Swollen micelles and alcohol-surfactant co-adsorption: structures and mechanisms from liquid- and solid-state 1H-1H NMR spectroscopyElectronic supplementary information (ESI) available: SDS solubility in 1-heptanol, additional 2H spectra and simulations, 13C NMR spectra and chemical shifts, and DQ MAS spectra. See DOI: 10.1039/c6cp08506gTotland, Christian et al. | 2017
- 782
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A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetryThe United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. 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-public-access-plan).Electronic supplementary information (ESI) available: Geometric features of Ce-bastnäsite surfaces computed using the large-core pseudopotential, overlays of cleaved and optimized structures of Ce-bastnäsite and calcite surfaces, crystallographic information files containing optimized structures of the studied surfaces obtained from VASP calculations, and adsorption isotherm for CeFCO3 with corresponding calorimetric trace. See DOI: 10.1039/c7cp00811bGoverapet Srinivasan, Sriram et al. | 2017
- 787
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DFT investigation of capacious, ultrafast and highly conductive hexagonal Cr2C and V2C monolayers as anode materials for high-performance lithium-ion batteriesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00064bXu, Zhenming et al. | 2017
- 791
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Controlling the termination and photochemical reactivity of the SrTiO3(110) surfaceElectronic supplementary information (ESI) available: Additional AFM images support the conclusions. See DOI: 10.1039/c6cp08608jZhu, Yisi et al. | 2017
- 798
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The staging mechanism of AlCl4 intercalation in a graphite electrode for an aluminium-ion batteryElectronic supplementary information (ESI) available: Geometrical parameters and relative energy values of different sites, schematic representation of B2 site, AIMD simulation analysis, optimized structures for all four stages with different stoichiometries, binding energy plot, and Bader charge analysis. See DOI: 10.1039/c7cp00453bBhauriyal, Preeti et al. | 2017
- 7990
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Surface heterogeneity and inhomogeneous broadening of vibrational line profilesTaj, Skandar / Baird, Diane / Rosu-Finsen, Alexander et al. | 2017
- 811
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Atomic scale structure of amorphous aluminum oxyhydroxide, oxide and oxycarbide films probed by very high field 27Al nuclear magnetic resonanceElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07937gBaggetto, L et al. | 2017
- 826
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The effect of substituents on triply bonded boron&z.tbd;antimony molecules: a theoretical approachElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00421dLu, Jia-Syun et al. | 2017
- 834
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In situ spectroscopic studies on vapor phase catalytic decomposition of dimethyl oxalateElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07769bHegde, Shweta et al. | 2017
- 846
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An sd2 hybridized transition-metal monolayer with a hexagonal lattice: reconstruction between the Dirac and kagome bandsPACS: 75.70.Ak, 71.70.Ej, 71.15.Mb, 81.05.ZxZhou, Baozeng et al. | 2017
- 861
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Graphene flakes obtained by local electro-exfoliation of graphite with a STM tipElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07236dRubio-Verdú, C et al. | 2017
- 869
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Non-fullerene organic solar cells based on diketopyrrolopyrrole polymers as electron donors and ITIC as an electron acceptorElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00494jJiang, Xudong et al. | 2017
- 8076
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Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubesLee, Yongju / Kwon, Dae-Gyeon / Kim, Gunn et al. | 2017
- 7433
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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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Changing the dehydrogenation pathway of LiBH4–MgH2via nanosized lithiated TiO2Puszkiel, J. A. / Castro Riglos, M. V. / Karimi, F. et al. | 2017
- 7461
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Insights into acid dissociation of HCl and HBr with internal electric fieldsBoda, Manjusha / Naresh Patwari, G. et al. | 2017
- 7461
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Insights into acid dissociation of HCl and HBr with internal electric fieldsElectronic supplementary information (ESI) available: Optimized structures and the coordinates of all the water clusters of HCl and HBr. Plots of shifts in vibrational frequencies of D2O clusters of HCl/HBr and H2O clusters of DCl/DBr. List of stabilization energies, unscaled H-X vibrational frequencies, X-H bond distances, electric fields, and for all the acid water clusters. See DOI: 10.1039/c6cp08870hBoda, Manjusha et al. | 2017
- 7465
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Probing the shape of a graphene nanobubbleJain, Sandeep K. / Juričić, Vladimir / Barkema, Gerard T. et al. | 2017
- 7471
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Light-driven hydrogen production from aqueous solutions based on a new Dubois-type nickel catalystZhou, Y. / Yang, S. / Huang, J. et al. | 2017
- 7471
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Light-driven hydrogen production from aqueous solutions based on a new Dubois-type nickel catalystElectronic supplementary information (ESI) available: Description of materials and methods. See DOI: 10.1039/c7cp00247eZhou, Y et al. | 2017
- 7476
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An insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculationsSheng, Tian / Ye, Jin-Yu / Lin, Wen-Feng et al. | 2017
- 7481
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Theoretical design of a new family of two-dimensional topological insulatorsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08670eChen, Kai-Xuan et al. | 2017
- 7481
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Theoretical design of a new family of two-dimensional topological insulatorsChen, Kai-Xuan / Lyu, Shu-Shen / Luo, Zhi-Yong et al. | 2017
- 7486
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Cation/macromolecule interaction in alkaline cellulose solution characterized with pulsed field-gradient spin-echo NMR spectroscopyWang, Sen / Sun, Peng / Zhang, Rongrong et al. | 2017
- 7491
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The secret behind the success of doping nickel oxyhydroxide with ironElectronic supplementary information (ESI) available: Further details on free energy calculations, atomic magnetic moments, and unit cells used for the surfaces are provided. See DOI: 10.1039/c6cp08590cFidelsky, Vicky et al. | 2017
- 7491
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The secret behind the success of doping nickel oxyhydroxide with ironFidelsky, Vicky / Toroker, Maytal Caspary et al. | 2017
- 7498
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Free-standing reduced graphene oxide/MnO2–reduced graphene oxide–carbon nanotube nanocomposite flexible membrane as an anode for improving lithium-ion batteriesLi, Yong / Ye, Daixin / Shi, Bin et al. | 2017
- 7506
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Design of fast ion conducting cathode materials for grid-scale sodium-ion batteriesWong, Lee Loong / Chen, Haomin / Adams, Stefan et al. | 2017
- 7524
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Origin of non-conservative circular dichroism of the CP29 antenna complex of photosystem IIElectronic supplementary information (ESI) available: Details of the non-Markovian lineshape-function, transition dipole directions obtained with different quantum chemical methods (Fig. S1 and Table S1), non-conservativity of CD spectrum in dependence on the direction of transition dipole moments (Fig. S2), correlations between excitonic couplings obtained with different quantum chemical methods (Fig. S3 and S4), CD spectra obtained with exciton domains that are coupled in perturbation theory to high-energy domains and without exciton domains (Fig. S5 and S6). Data-file containing excitonic couplings. See DOI: 10.1039/c6cp08778gLindorfer, Dominik et al. | 2017
- 7524
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Origin of non-conservative circular dichroism of the CP29 antenna complex of photosystem IILindorfer, D. / Muh, F. / Renger, T. et al. | 2017
- 7537
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Transdermal cellular membrane penetration of proteins with gold nanoparticles: a molecular dynamics studyGupta, Rakesh / Kashyap, Nishi / Rai, Beena et al. | 2017
- 7537
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Transdermal cellular membrane penetration of proteins with gold nanoparticles: a molecular dynamics studyElectronic supplementary information (ESI) available: S1: projected area on the XY plane per lipid and the overall order parameter, S2: area compressibility, S3: interaction of AuNP-protein with the skin lipid bilayer, S4: evolution of distance between the centers of mass of the lipid, AuNP and protein, S5: radial distribution function, S6: evolution of potential energy of the system, S7: order parameter, S8: interaction of AuNP-protein with the skin lipid bilayer in constrained simulations, S9: potential energy of the system calculated along the bilayer normal in constrained simulations, S10: comparison between umbrella sampling and constrained simulations, S11: binding of HRP to AuNPs in aqueous medium (movie), S12: HRP interaction with the skin bilayer in the absence of AuNPs (movie), S13: HRP interaction with the skin bilayer in the presence of AuNPs (in bulk water) (movie), and S14: HRP interaction with the skin bilayer in the presence of AuNPs (in bilayer interior) (movie). See DOI: 10.1039/c6cp08775bGupta, Rakesh et al. | 2017
- 7546
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Ligand size dependence of U–N and U–O bond character in a series of uranyl hexaphyrin complexes: quantum chemical simulation and density based analysisDi Pietro, Poppy / Kerridge, Andrew et al. | 2017
- 7546
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Ligand size dependence of U-N and U-O bond character in a series of uranyl hexaphyrin complexes: quantum chemical simulation and density based analysisElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08783cDi Pietro, Poppy et al. | 2017
- 7560
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Defects in crystalline PVDF: a density functional theory-density functional tight binding studyArabnejad, Saeid / Yamashita, Koichi / Manzhos, Sergei et al. | 2017
- 7568
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Two-photon absorption of the spatially confined LiH moleculeKozłowska, Justyna / Chołuj, Marta / Zaleśny, Robert et al. | 2017
- 7576
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Amphiphilic nanosheet self-assembly at the water/oil interface: computer simulationsXiang, Wenjun / Zhao, Shuangliang / Song, Xianyu et al. | 2017
- 7576
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Amphiphilic nanosheet self-assembly at the water/oil interface: computer simulationsElectronic supplementary information (ESI) available: Adsorption morphologies for case B and case C simulated systems at different concentrations, the figures of mean square displacements, the density field of water-in-oil emulsions, and the table of interfacial tension as a function of surface coverage. See DOI: 10.1039/c6cp08654cXiang, Wenjun et al. | 2017
- 7587
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Limestone calcination under calcium-looping conditions for CO2 capture and thermochemical energy storage in the presence of H2O: an in situ XRD analysisValverde, Jose Manuel / Medina, Santiago et al. | 2017
- 7597
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Photomanipulation of the anchoring strength using a spontaneously adsorbed layer of azo dendrimersNádasi, Hajnalka / Stannarius, Ralf / Eremin, Alexey et al. | 2017
- 7617
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Chiral segregation driven by a dynamical response of the adsorption footprint to the local adsorption environment: bitartrate on Cu(110)Darling, G. R. / Forster, M. / Lin, C. et al. | 2017
- 7617
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Chiral segregation driven by a dynamical response of the adsorption footprint to the local adsorption environment: bitartrate on Cu(110)Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00622eDarling, G. R et al. | 2017
- 7624
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A bio-inspired strategy for the interfacial assembly of graphene oxide with in situ generated Ag/AgCl: designing sustainable hybrid photocatalystsReddy, Thuniki Naveen / Begum, Gousia / Rana, Rohit Kumar et al. | 2017
- 7631
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Impacts of anions on the oxygen reduction reaction kinetics on platinum and palladium surfaces in alkaline solutionsZhu, Shangqian / Hu, Xiaomeng / Shao, Minhua et al. | 2017
- 7631
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Impacts of anions on the oxygen reduction reaction kinetics on platinum and palladium surfaces in alkaline solutionsElectronic supplementary information (ESI) available: Additional electrochemical and spectroscopic data. See DOI: 10.1039/c7cp00404dZhu, Shangqian et al. | 2017
- 7642
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Identifying the optimal anticancer targets from the landscape of a cancer–immunity interaction networkLi, Chunhe et al. | 2017
- 7642
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Identifying the optimal anticancer targets from the landscape of a cancer-immunity interaction networkElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07767fLi, Chunhe et al. | 2017
- 7652
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Bias induced spin transitions of spin crossover molecules: the role of charging effectHao, Hua / Jia, Ting / Zheng, Xiaohong et al. | 2017
- 7659
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Effects of electrical conductivity on the formation and annihilation of positronium in porous materialsLi, Chongyang / Zhao, Bin / Zhou, Bo et al. | 2017
- 7659
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Effects of electrical conductivity on the formation and annihilation of positronium in porous materialsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07483aLi, Chongyang et al. | 2017
- 7668
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Insights into the unprecedented epoxidation mechanism of fumitremorgin B endoperoxidase (FtmOx1) from Aspergillus fumigatus by QM/MM calculationsWang, Xiya / Su, Hao / Liu, Yongjun et al. | 2017
- 7668
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Insights into the unprecedented epoxidation mechanism of fumitremorgin B endoperoxidase (FtmOx1) from Aspergillus fumigatus by QM/MM calculationsElectronic supplementary information (ESI) available: The RMSDs of FtmOx1; the comparison between the docked structure (shown in purple) and the superimposed structure; scanned energy profiles; orbital pictures of 3R and 7R; the energy profile for the mutant FtmOx1 (Y228A); the oxygen channel by water molecules; the parameters of the substrate, the absolute QM/MM single-point energies and the dispersion correction, as well as Cartesian coordinates of QM regions; the Harmonic frequencies (cm−1) and normalised normal coordinates. See DOI: 10.1039/c7cp00313gWang, Xiya et al. | 2017
- 7678
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Temperature dependence of ion diffusion coefficients in NaCl electrolyte confined within graphene nanochannelsKong, Jing / Bo, Zheng / Yang, Huachao et al. | 2017
- 7678
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Temperature dependence of ion diffusion coefficients in NaCl electrolyte confined within graphene nanochannelsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08752cKong, Jing et al. | 2017
- 7689
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The excited-state decay mechanism of 2,4-dithiothymine in the gas phase, microsolvated surroundings, and aqueous solutionElectronic supplementary information (ESI) available: Active orbitals in CASSCF computations, additional figures, and Cartesian coordinates of all optimized structures. See DOI: 10.1039/c7cp00478hXie, Bin-Bin et al. | 2017
- 7689
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The excited-state decay mechanism of 2,4-dithiothymine in the gas phase, microsolvated surroundings, and aqueous solutionXie, B. B. / Wang, Q. / Guo, W. W. et al. | 2017
- 7699
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Dispersion interactions in silicon allotropesKarttunen, Antti J. / Usvyat, Deni / Schütz, Martin et al. | 2017
- 7708
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Swollen micelles and alcohol–surfactant co-adsorption: structures and mechanisms from liquid- and solid-state 1H–1H NMR spectroscopyTotland, Christian / Blokhus, Anne Marit et al. | 2017
- 7714
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Humidity-induced formation of water channels in supramolecular assemblies of wedge-shaped amphiphiles: the effect of the molecular architecture on the channel topologyDolgopolov, A. / Grafskaia, K. N. / Anokhin, D. V. et al. | 2017
- 7721
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Spin splitting and reemergence of charge compensation in monolayer WTe2 by 3d transition-metal adsorptionSong, Yan / Wang, Xiaocha / Mi, Wenbo et al. | 2017
- 7721
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Spin splitting and reemergence of charge compensation in monolayer WTe2 by 3d transition-metal adsorptionPACS: 75.70.Ak, 73.22.-f, 73.20.HbElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00723jSong, Yan et al. | 2017
- 7728
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Influence of lanthanide ion energy levels on luminescence of corresponding metalloporphyrinsZhao, Huimin / Zang, Lixin / Guo, Chengshan et al. | 2017
- 7728
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Influence of lanthanide ion energy levels on luminescence of corresponding metalloporphyrinsElectronic supplementary information (ESI) available: Mass spectra of HMME and Gd-HMME; fourier transform infrared spectra of HMME and Gd-HMME; UV-visible absorption spectra of other lanthanide-HMMEs; luminescence spectra of other lanthanide-HMMEs; absorption and luminescence of Sc- and Y-HMME; measurement of fluorescence quantum yield of HMME; methods for the measurements of the fluorescence and phosphorescence lifetimes; oxygen quenching properties of the luminescence of Gd- and Lu-HMME. See DOI: 10.1039/c7cp00370fZhao, Huimin et al. | 2017
- 7733
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Mechanistic insights into the catalytic reaction of ferulic acid decarboxylase from Aspergillus niger: a QM/MM studyTian, Ge / Liu, Yongjun et al. | 2017
- 7733
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Mechanistic insights into the catalytic reaction of ferulic acid decarboxylase from Aspergillus niger: a QM/MM studyElectronic supplementary information (ESI) available: RMSD of 7 ns MD simulation (MD-I) on the constructed solvation model; a total of 11 QM/MM optimized structures, in which B3LYP/6-31G(d,p) is used for the QM region and the CHARMM22 force field for the MM region; RMSD of another 10 ns MD simulation (MD-II); RMSD of 2 ns for the model after CO2 liberation; RMSD for the model complexed with cofactor prFMNketimine in 2.5 ns MD simulations; HOMO of cofactor prFMNiminium/prFMNketimine and LUMO of the substrate; NBO charge distribution on some critical atoms in both the decarboxylation and dissociation steps. See DOI: 10.1039/c6cp08811bTian, Ge et al. | 2017
- 7743
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An efficient route to fabricate fatigue-free P(VDF-TrFE) capacitors with enhanced piezoelectric and ferroelectric properties and excellent thermal stability for sensing and memory applicationsSingh, Deepa / Deepak, / Garg, Ashish et al. | 2017
- 7751
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Polarity governed selective amplification of through plane proton shuttling in proton exchange membrane fuel cellsGautam, Manu / Chattanahalli Devendrachari, Mruthyunjayachari / Thimmappa, Ravikumar et al. | 2017
- 7751
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Polarity governed selective amplification of through plane proton shuttling in proton exchange membrane fuel cellsElectronic supplementary information (ESI) available: Supplementary figures and tables. See DOI: 10.1039/c6cp07724bGautam, Manu et al. | 2017
- 7760
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Modelling of the charge carrier mobility in disordered linear polymer materialsToman, Petr / Menšík, Miroslav / Bartkowiak, Wojciech et al. | 2017
- 7772
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Can an ammonium-based room temperature ionic liquid counteract the urea-induced denaturation of a small peptide?Electronic supplementary information (ESI) available: Geometry optimized structures of the two ionic species comprising TEAA with suitable atomic labels, partial charges assigned for each ion, details of TEAA force-field parameters in tabular formats, brief overview of each of the simulated system, time evolution of the interaction energy corresponding to urea and TEAA, hydrogen bond related information for different species at various simulation conditions, dynamic features of the peptide in 1.6 M TEAA alone and the direct coordination numbers of ionic species within a specified distance from urea in system PUILW. See DOI: 10.1039/c6cp08842bGhosh, Soumadwip et al. | 2017
- 7772
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Can an ammonium-based room temperature ionic liquid counteract the urea-induced denaturation of a small peptide?Ghosh, Soumadwip / Dey, Souvik / Patel, Mahendra et al. | 2017
- 7788
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Controllable decomposition of Ca(BH4)2 for reversible hydrogen storageYan, Y. / Rentsch, D. / Remhof, A. et al. | 2017
- 7793
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Models for biomedical interfaces: a computational study of quinone-functionalized amorphous silica surface featuresCorno, Marta / Delle Piane, Massimo / Choquet, Patrick et al. | 2017
- 7807
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DFT investigation of capacious, ultrafast and highly conductive hexagonal Cr2C and V2C monolayers as anode materials for high-performance lithium-ion batteriesXu, Zhenming / Lv, Xiaojun / Chen, Jiangan et al. | 2017
- 7820
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A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetryGoverapet Srinivasan, Sriram / Shivaramaiah, Radha / Kent, Paul R. C. et al. | 2017
- 7820
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A comparative study of surface energies and water adsorption on Ce-bastnasite, La-bastnasite, and calcite via density functional theory and water adsorption calorimetryGoverapetSrinivasan, S. / Shivaramaiah, R. / Kent, P. C. et al. | 2017
- 7833
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Elucidation of charge-transfer SERS selection rules by considering the excited state properties and the role of electrode potentialMohammadpour, Mozhdeh / Khodabandeh, Mohammad Hassan / Visscher, Luca et al. | 2017
- 7833
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Elucidation of charge-transfer SERS selection rules by considering the excited state properties and the role of electrode potentialElectronic supplementary information (ESI) available: Excited state energies and spectra, type of transitions, bond lengths, Cartesian gradient matrix, vibrational displacement and VEDA results, and calculated and fitted dimensionless displacement, as well as the Fermi level of the clusters. See DOI: 10.1039/c6cp07585aMohammadpour, Mozhdeh et al. | 2017
- 7844
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Investigation on the structure–activity relationship of BaO promoting Pd/CeO2–ZrO2 catalysts for CO, HC and NOx conversionsLin, Jiansong / Yang, Linyan / Wang, Ting et al. | 2017
- 7844
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Investigation on the structure-activity relationship of BaO promoting Pd/CeO2-ZrO2 catalysts for CO, HC and NOx conversionsElectronic supplementary information (ESI) available: ΔT50% and ΔT90% of HC, CO, NO and NO2 over the catalysts before and after aging. See DOI: 10.1039/c6cp08459aLin, Jiansong et al. | 2017
- 7853
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Imaging rotations and vibrations in polyatomic molecules with X-ray scatteringMoreno Carrascosa, André / Northey, Thoma / Kirrander, Adam et al. | 2017
- 7864
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From single atoms to self-assembled quantum single-atomic nanowires: noble metal atoms on black phosphorene monolayersZhao, X. J. / Shan, Wen-Wen / He, Hao et al. | 2017
- 7871
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Fluorinated aminoanthranilamides: non-native amino acids for bringing proteomic approaches to charge-transfer systemsElectronic supplementary information (ESI) available: Materials and methods. See DOI: 10.1039/c7cp00432jLarsen-Clinton, Jillian M et al. | 2017
- 7871
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Fluorinated aminoanthranilamides: non-native amino acids for bringing proteomic approaches to charge-transfer systemsLarsen-Clinton, Jillian M. / Espinoza, Eli M. / F. Mayther, Maximillian et al. | 2017
- 7877
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Investigating interfacial electron transfer in dye-sensitized NiO using vibrational spectroscopyBlack, Fiona A. / Clark, Charlotte A. / Summers, Gareth H. et al. | 2017
- 7877
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Investigating interfacial electron transfer in dye-sensitized NiO using vibrational spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05712hBlack, Fiona A et al. | 2017
- 7886
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A velocity map imaging study of the photodissociation of the methyl iodide cationMarggi Poullain, S. / Chicharro, D. V. / González-Vázquez, J. et al. | 2017
- 7897
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Dense ionization and subsequent non-homogeneous radical-mediated chemistry of femtosecond laser-induced low density plasma in aqueous solutions: synthesis of colloidal goldBelmouaddine, Hakim / Shi, Minghan / Karsenti, Paul-Ludovic et al. | 2017
- 7910
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Controlling the termination and photochemical reactivity of the SrTiO3(110) surfaceZhu, Yisi / Salvador, Paul A. / Rohrer, Gregory S. et al. | 2017
- 7919
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Periodicity of band gaps of chiral a-graphyne nanotubesKang, B. / Cho, D. / Lee, J. et al. | 2017
- 7919
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Periodicity of band gaps of chiral α-graphyne nanotubesKang, Baotao / Cho, Daeheum / Lee, Jin Yong et al. | 2017
- 7919
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Periodicity of band gaps of chiral α-graphyne nanotubesElectronic supplementary information (ESI) available: Band structures of αGNTs calculated using the DFTB method and comparison of which with the results of DFT methods. Density of states and empirical fitting of band gaps of αGNTs. See DOI: 10.1039/c7cp00137aKang, Baotao et al. | 2017
- 7923
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Thiocyanates as attractive redox-active electrolytes for high-energy and environmentally-friendly electrochemical capacitorsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00722aGorska, Barbara et al. | 2017
- 7923
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Thiocyanates as attractive redox-active electrolytes for high-energy and environmentally-friendly electrochemical capacitorsGorska, Barbara / Bujewska, Paulina / Fic, Krzysztof et al. | 2017
- 7936
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Chemical control of dissolution-driven convection in partially miscible systems: nonlinear simulations and experimentsBudroni, M. A. / Thomas, C. / De Wit, A. et al. | 2017
- 7947
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Oligomerization process of Bcl-2 associated X protein revealed from intermediate structures in solutionElectronic supplementary information (ESI) available: Supporting materials, five figures and two tables. See DOI: 10.1039/c6cp08820aShih, Orion et al. | 2017
- 7947
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Oligomerization process of Bcl-2 associated X protein revealed from intermediate structures in solutionShih, Orion / Yeh, Yi-Qi / Liao, Kuei-Fen et al. | 2017
- 7955
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Simultaneous covalent and noncovalent carbon nanotube/Ag3PO4 hybrids: new insights into the origin of enhanced visible light photocatalytic performanceZhang, Zhaogang / Huang, Wei-Qing / Xie, Zhong et al. | 2017
- 7964
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Substrate and band bending effects on monolayer FeSe on SrTiO3(001)Xu, Meiling / Song, Xianqi / Wang, Hui et al. | 2017
- 7971
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Mechanistic insight into selective catalytic combustion of acrylonitrile (C2H3CN): NCO formation and its further transformation towards N2Liu, Ning / Yuan, Xiaoning / Zhang, Runduo et al. | 2017
- 7971
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Mechanistic insight into selective catalytic combustion of acrylonitrile (C2H3CN): NCO formation and its further transformation towards N2Electronic supplementary information (ESI) available: Descriptions of microkinetic analysis; reaction mechanism scheme (Scheme S1); energy barriers and optimized geometrical parameters (Table S1); simulated IR values (Table S2). See DOI: 10.1039/c6cp08930eLiu, Ning et al. | 2017
- 7980
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The staging mechanism of AlCl4 intercalation in a graphite electrode for an aluminium-ion batteryBhauriyal, Preeti / Mahata, Arup / Pathak, Biswarup et al. | 2017
- 7996
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The synthesis of unconventional stoichiometric compounds in the K–Br system at high pressuresPatel, Nishant N. / Verma, Ashok K. / Mishra, A. K. et al. | 2017
- 8008
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The screened pseudo-charge repulsive potential in perturbed orbitals for band calculations by DFT+UHuang, Bolong et al. | 2017
- 8026
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The effect of substituents on triply bonded boron&z.tbd;antimony molecules: a theoretical approachLu, Jia-Syun / Yang, Ming-Chung / Su, Ming-Der et al. | 2017
- 8034
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In situ spectroscopic studies on vapor phase catalytic decomposition of dimethyl oxalateHegde, Shweta / Tharpa, Kalsang / Akuri, Satyanarayana Reddy et al. | 2017
- 8046
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An sd2 hybridized transition-metal monolayer with a hexagonal lattice: reconstruction between the Dirac and kagome bandsZhou, Baozeng / Dong, Shengjie / Wang, Xiaocha et al. | 2017
- 8055
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Tuning the oxidative power of free iron–sulfur clustersLang, Sandra M. / Zhou, Shaodong / Schwarz, Helmut et al. | 2017
- 8061
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Graphene flakes obtained by local electro-exfoliation of graphite with a STM tipRubio-Verdú, C. / Sáenz-Arce, G. / Martinez-Asencio, J. et al. | 2017
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Non-fullerene organic solar cells based on diketopyrrolopyrrole polymers as electron donors and ITIC as an electron acceptorJiang, Xudong / Xu, Yunhua / Wang, Xiaohui et al. | 2017
- 8082
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Computational study of phononic resonators and waveguides in monolayer transition metal dichalcogenidesKonstantopoulou, A. / Sgouros, A. P. / Sigalas, M. M. et al. | 2017
- 8091
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Reaction of SO2 with OH in the atmosphereLong, Bo / Bao, Junwei Luca / Truhlar, Donald G. et al. | 2017
- 8101
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Atomic scale structure of amorphous aluminum oxyhydroxide, oxide and oxycarbide films probed by very high field 27Al nuclear magnetic resonanceBaggetto, L. / Sarou-Kanian, V. / Florian, P. et al. | 2017
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Molecular and dissociative adsorption of water and hydrogen sulfide at perfect and defective Cu(110) surfacesLousada, Cláudio M. / Johansson, Adam Johanne / Korzhavyi, Pavel A. et al. | 2017
- 8121
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Back cover| 2017
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Models for biomedical interfaces: a computational study of quinone-functionalized amorphous silica surface featuresElectronic supplementary information (ESI) available: Computational details (static calculations and amorphous silica surface coordinates); complete computed IR spectra of models B, C, D and HE; and side and top views of the imine products as obtained by different mono-functionalized models, from B to H. See DOI: 10.1039/c6cp07909aCorno, Marta et al. | 2017
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Free-standing reduced graphene oxide/MnO2-reduced graphene oxide-carbon nanotube nanocomposite flexible membrane as an anode for improving lithium-ion batteriesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07784fLi, Yong et al. | 2017
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Humidity-induced formation of water channels in supramolecular assemblies of wedge-shaped amphiphiles: the effect of the molecular architecture on the channel topologyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08087aDolgopolov, A et al. | 2017
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Reaction of SO2 with OH in the atmosphereElectronic supplementary information (ESI) available: Additional computational details, calculated bond lengths and bond angles of the transition state, and pressure-dependent rate constants. See DOI: 10.1039/c7cp00497dLong, Bo et al. | 2017
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A bio-inspired strategy for the interfacial assembly of graphene oxide with in situ generated Ag/AgCl: designing sustainable hybrid photocatalystsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07854kReddy, Thuniki Naveen et al. | 2017
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Changing the dehydrogenation pathway of LiBH4-MgH2via nanosized lithiated TiO2Electronic supplementary information (ESI) available: All the experimental details of the synthesis, characterization and manipulations are described. Additional figures and further information. See DOI: 10.1039/c6cp08278ePuszkiel, J. A et al. | 2017
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Cation/macromolecule interaction in alkaline cellulose solution characterized with pulsed field-gradient spin-echo NMR spectroscopyElectronic supplementary information (ESI) available: Experimental details. See DOI: 10.1039/c6cp08744bWang, Sen et al. | 2017
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An insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08522aSheng, Tian et al. | 2017
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Probing the shape of a graphene nanobubbleElectronic supplementary information (ESI) available: Profile of a large graphene bubble. See DOI: 10.1039/c6cp08535kJain, Sandeep K et al. | 2017
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An efficient route to fabricate fatigue-free P(VDF-TrFE) capacitors with enhanced piezoelectric and ferroelectric properties and excellent thermal stability for sensing and memory applicationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00275kSingh, Deepa et al. | 2017
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From single atoms to self-assembled quantum single-atomic nanowires: noble metal atoms on black phosphorene monolayersElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08230kZhao, X. J et al. | 2017
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Dispersion interactions in silicon allotropesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08873bKarttunen, Antti J et al. | 2017
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Molecular and dissociative adsorption of water and hydrogen sulfide at perfect and defective Cu(110) surfacesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07732cLousada, Cláudio M et al. | 2017