Characterization of dimethylsulfoxide/glycerol mixtures: a binary solvent system for the study of "friction-dependent" chemical reactivityElectronic supplementary information (ESI) available: Sketch of the structures of the probes used; the absorption spectra of the probes used in the Kamlet-Taft analysis; the TCSPC curves of C152 and C153 with exponential fits; the fluorescence anisotropy results; a comparison of the broadband fluorescence experiments of the three setups used. See DOI: 10.1039/c6cp02997c (Englisch)
- Neue Suche nach: Angulo, Gonzalo
- Neue Suche nach: Angulo, Gonzalo
- Neue Suche nach: Brucka, Marta
- Neue Suche nach: Gerecke, Mario
- Neue Suche nach: Grampp, Günter
- Neue Suche nach: Jeannerat, Damien
- Neue Suche nach: Milkiewicz, Jadwiga
- Neue Suche nach: Mitrev, Yavor
- Neue Suche nach: Radzewicz, Czes aw
- Neue Suche nach: Rosspeintner, Arnulf
- Neue Suche nach: Vauthey, Eric
- Neue Suche nach: Wnuk, Pawe
In:
Physical chemistry, chemical physics
;
18
, 27
; 1846-18469
;
2016
-
ISSN:
- Aufsatz (Zeitschrift) / Print
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Titel:Characterization of dimethylsulfoxide/glycerol mixtures: a binary solvent system for the study of "friction-dependent" chemical reactivityElectronic supplementary information (ESI) available: Sketch of the structures of the probes used; the absorption spectra of the probes used in the Kamlet-Taft analysis; the TCSPC curves of C152 and C153 with exponential fits; the fluorescence anisotropy results; a comparison of the broadband fluorescence experiments of the three setups used. See DOI: 10.1039/c6cp02997c
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Beteiligte:Angulo, Gonzalo ( Autor:in ) / Brucka, Marta / Gerecke, Mario / Grampp, Günter / Jeannerat, Damien / Milkiewicz, Jadwiga / Mitrev, Yavor / Radzewicz, Czes aw / Rosspeintner, Arnulf / Vauthey, Eric
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Erschienen in:Physical chemistry, chemical physics ; 18, 27 ; 1846-18469
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Verlag:
- Neue Suche nach: The Royal Soc. of Chemistry
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Erscheinungsort:Cambridge
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Erscheinungsdatum:2016
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ISSN:
-
ZDBID:
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DOI:
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Medientyp:Aufsatz (Zeitschrift)
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Format:Print
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Sprache:Englisch
- Neue Suche nach: 35.10
- Weitere Informationen zu Basisklassifikation
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Schlagwörter:
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Klassifikation:
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Datenquelle:
Inhaltsverzeichnis – Band 18, Ausgabe 27
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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.
- 185
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Effect of urchin-like gold nanoparticles in organic thin-film solar cellsElectronic supplementary information (ESI) available: AFM images of PEDOT:PSS blended with UL-AuNPs in an active layer, a TEM image, a UV-vis spectrum of AuNPs and J-V properties. See DOI: 10.1039/c6cp02373hPangdam, Apichat et al. | 2016
- 18006
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Transient binding accounts for apparent violation of the generalized Stokes–Einstein relation in crowded protein solutionsRothe, M. / Gruber, T. / Gröger, S. / Balbach, J. / Saalwächter, K. / Roos, M. et al. | 2016
- 1781
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Dynamics and morphology of solid electrolyte interphase (SEI)Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02816kSingle, Fabian et al. | 2016
- 1785
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Vibrational dynamics (IR, Raman, NRVS) and a DFT study of a new antitumor tetranuclearstannoxane cluster, Sn(iv)-oxo-{di-o-vanillin} dimethyl dichlorideElectronic supplementary information (ESI) available: Detailed experimental procedures and characterisation; additional biophysical data. CCDC 1403573. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6cp02914kArjmand, F et al. | 2016
- 17890
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Controlled electrical doping of organic semiconductors: a combined intra- and intermolecular perspective from first principlesJoo, Bora / Kim, Eung-Gun et al. | 2016
- 17930
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Self-healing properties of nanocrystalline materials: a first-principles analysis of the role of grain boundariesXu, Jian / Liu, Jian-Bo / Li, Shun-Ning / Liu, Bai-Xin / Jiang, Yong et al. | 2016
- 1815
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NX Y halogen bonds. Comparison with NH Y H-bonds and CX Y halogen bondsElectronic supplementary information (ESI) available: SAPT components of complexes, along with Cartesian coordinates of optimized geometries. See DOI: 10.1039/c6cp03771bNepal, Binod et al. | 2016
- 1818
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Insights into the solar light driven thermocatalytic oxidation of VOCs over tunnel structured manganese oxidesElectronic supplementary information (ESI) available: Fig. S1-S6 displays the N2 adsorption-desorption isotherm, pore size distributions, blank experiments for C3H8 and C3H6 oxidation, C3H8 and C3H6 oxidation under Xe lamp and IR lamp irradiation, UV-Vis-IR spectra and HCHO degradation for the 11, 22, and 33 catalysts during the three cycles. See DOI: 10.1039/c6cp02776hZheng, Yali et al. | 2016
- 1821
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In situ investigation of mesoporous silicon oxidation kinetics using infrared emittance spectroscopyElectronic supplementary information (ESI) available: The evolution of normal spectral emissivity (NSE) of samples with different thicknesses (20 μm and 50 μm) and their corresponding synthesis conditions are reported in Fig. S1. The correlation between the experimental values and the fit of NSE is shown in Fig. S2. The evolution of the dielectric function at different oxidation temperatures is compared with a silica reference in Fig. S3. The extraction of k from the fit of (τ)2 is shown in Fig. S4. See DOI: 10.1039/c6cp02086kBardet, Benjamin et al. | 2016
- 1824
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Metal ion-humic acid nanoparticle interactions: role of both complexation and condensation mechanismsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02634fTown, Raewyn M et al. | 2016
- 18209
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Ab initio calculation of pentacene–PbSe hybrid interface for photovoltaic applicationsRoy, P. / Nguyen, Thao P. et al. | 2016
- 1833
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Spin and structural features of oxygen dissociation on tetrahedral Ag20 and Ag19Au clustersElectronic supplementary information (ESI) available: Energy diagram of the reaction between anionic Ag20− and oxygen (Fig. S1), the Kohn-Sham MO diagrams of Ag20 and O2 (Fig. S2), the Kohn-Sham MO diagrams of 3TS1 and 1TS4 corresponding to the O-O bond rupture in Ag20O2 complexes (Fig. S3), cluster activation energies of oxygen dissociation calculated by TPSSh, M06L, mPBE, BLYP, OLYP, and B3LYP (Table S1), and the Cartesian coordinates of reactants, transition states, and products. See DOI: 10.1039/c6cp01630hPichugina, D. A et al. | 2016
- 1835
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Dissecting the cation-cation interaction between two uranyl unitsElectronic supplementary information (ESI) available: Computational details, BP86-optimized molecular structures and vibrational frequencies, and scalar-relativistic electronic spectra. See DOI: 10.1039/c6cp03542fTecmer, Pawe et al. | 2016
- 1845
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Structural and energetic characterization of the emissive RNA alphabet based on the isothiazolo[4,3-d]pyrimidine heterocycle coreElectronic supplementary information (ESI) available: The predicted absorption and emission spectra of the natural and non-natural bases along with the molecular orbitals calculated in the present work, test calculations on using the Becke-Johnson damping scheme during geometry optimization, and test calculations on the protocol used to calculate electron density difference maps. Also, the cartesian coordinates of all the structures discussed in this work are reported. See DOI: 10.1039/c6cp03268kChawla, Mohit et al. | 2016
- 1845
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Extending the essential dynamics analysis to investigate molecular properties: application to the redox potential of proteinsElectronic supplementary information (ESI) available: Additional analysis on the two azurin mutants Mut1 and Mut2. See DOI: 10.1039/c6cp03394fZanetti-Polzi, Laura et al. | 2016
- 1846
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Super flexibility and stability of graphene nanoribbons under severe twistElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02580cXia, Dan et al. | 2016
- 1846
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Characterization of dimethylsulfoxide/glycerol mixtures: a binary solvent system for the study of "friction-dependent" chemical reactivityElectronic supplementary information (ESI) available: Sketch of the structures of the probes used; the absorption spectra of the probes used in the Kamlet-Taft analysis; the TCSPC curves of C152 and C153 with exponential fits; the fluorescence anisotropy results; a comparison of the broadband fluorescence experiments of the three setups used. See DOI: 10.1039/c6cp02997cAngulo, Gonzalo et al. | 2016
- 1847
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Coherent pump pulses in Double Electron Electron Resonance spectroscopyElectronic supplementary information (ESI) available: Additional experimental details and optimization procedures, additional simulations, lists of echoes generated by five-pulse DEER sequences and details on the phase cycles. See DOI: 10.1039/c6cp03555hTait, Claudia E et al. | 2016
- 1854
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Structural evidence for solvent-stabilisation by aspartic acid as a mechanism for halophilic protein stability in high salt concentrationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02684bLenton, Samuel et al. | 2016
- 1857
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A DFT study of planar vs. corrugated graphene-like carbon nitride (g-C3N4) and its role in the catalytic performance of CO2 conversionElectronic supplementary information (ESI) available: Additional computational details, structures and energies. See DOI: 10.1039/c6cp02453jAzofra, Luis Miguel et al. | 2016
- 18590
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How surface reparation prevents catalytic oxidation of carbon monoxide on atomic gold at defective magnesium oxide surfacesTöpfer, Kai / Tremblay, Jean Christophe et al. | 2016
- 1863
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The effect of the zeolite pore size on the Lewis acid strength of extra-framework cationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03343aThang, Ho Viet et al. | 2016
- 1867
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Formation and evolution of the unexpected PbI2 phase at the interface during the growth of evaporated perovskite filmsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02737gXu, Haitao et al. | 2016
- 1881
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The effect of ionic Co presence on the structural, optical and photocatalytic properties of modified cobalt-titanate nanotubesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01889kBarrocas, B et al. | 2016
- 1894
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Vibrational solvatochromism of nitrile infrared probes: beyond the vibrational Stark dipole approachElectronic supplementary information (ESI) available: Experimentally measured FTIR spectra, vibrational potential maps of the CN stretching mode, approximate aspects of SolEFP theory, distance-dependence of the vibrational solvatochromic interactions between MeSCN and solvent molecules, structures of the model systems, directionality of the induced effects of the CN stretching solvatochromic dipole, the test of the fragmentation approach to model the protein environment by EFP, short-range nitrile frequency shifts of free RalGDS with SCN label and CN frequency shifts in the MeSCN-CH4 complex. See DOI: 10.1039/c6cp01578fB asiak, Bartosz et al. | 2016
- 17761
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Front cover| 2016
- 17762
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Inside front cover| 2016
- 17763
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Contents list| 2016
- 17788
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Deuteron quadrupole coupling constants and reorientational correlation times in protic ionic liquidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01462cStrauch, Matthias et al. | 2016
- 17788
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Deuteron quadrupole coupling constants and reorientational correlation times in protic ionic liquidsStrauch, Matthia / Bonsa, Anne-Marie / Golub, Benjamin / Overbeck, Viviane / Michalik, Dirk / Paschek, Dietmar / Ludwig, Ralf et al. | 2016
- 17795
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Intermolecular electron transfer states of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium iodide obtained by constrained density functional theoryOtsuka, Takao / Sumita, Masato / Izawa, Hironori / Morihashi, Kenji et al. | 2016
- 17795
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Intermolecular electron transfer states of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium iodide obtained by constrained density functional theoryElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02602hOtsuka, Takao et al. | 2016
- 17799
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Theory of reactions at electrified interfacesLück, Jessica / Latz, Arnulf et al. | 2016
- 17805
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Vibrational dynamics (IR, Raman, NRVS) and a DFT study of a new antitumor tetranuclearstannoxane cluster, Sn(iv)-oxo-{di-o-vanillin} dimethyl dichlorideArjmand, F. / Sharma, S. / Usman, M. / Leu, B. M. / Hu, M. Y. / Toupet, L. / Gosztola, D. / Tabassum, S. et al. | 2016
- 17810
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Dynamics and morphology of solid electrolyte interphase (SEI)Single, Fabian / Horstmann, Birger / Latz, Arnulf et al. | 2016
- 17815
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Biofilm as a redox conductor: a systematic study of the moisture and temperature dependence of its electrical propertiesPhan, Hung / Yates, Matthew D. / Kirchhofer, Nathan D. / Bazan, Guillermo C. / Tender, Leonard M. / Nguyen, Thuc-Quyen et al. | 2016
- 17822
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Dipole moments and solvatochromism of metal complexes: principle photophysical and theoretical approachLoukova, Galina V. / Milov, Alexey A. / Vasiliev, Vladimir P. / Minkin, Vladimir I. et al. | 2016
- 17827
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X-ray absorption near-edge structures of LiMn2O4 and LiNi0.5Mn1.5O4 spinel oxides for lithium-ion batteries: the first-principles calculation studyOkumura, Toyoki / Yamaguchi, Yoichi / Kobayashi, Hironori et al. | 2016
- 17831
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Chemically accurate energy barriers of small gas molecules moving through hexagonal water ringsHjertenæs, Eirik / Trinh, Thuat T. / Koch, Henrik et al. | 2016
- 17836
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Effect of lipid head group interactions on membrane properties and membrane-induced cationic b-hairpin foldingGanesan, S. / Xu, H. / Matysiak, S. et al. | 2016
- 17836
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Effect of lipid head group interactions on membrane properties and membrane-induced cationic β-hairpin foldingGanesan, Sai J. / Xu, Hongcheng / Matysiak, Silvina et al. | 2016
- 17851
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On the Cl⋯C halogen bond: a rotational study of CF3Cl–COCaminati, Walther / Evangelisti, Luca / Feng, Gang / Giuliano, Barbara M. / Gou, Qian / Melandri, Sonia / Grabow, Jens-Uwe et al. | 2016
- 17851
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On the Cl C halogen bond: a rotational study of CF3Cl-COElectronic supplementary information (ESI) available: Table of transition frequencies. See DOI: 10.1039/c6cp01059hCaminati, Walther et al. | 2016
- 17856
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Dipole moments of trans- and cis-(4-methylcyclohexyl)methanol (4-MCHM): obtaining the right conformer for the right reasonDeYonker, Nathan J. / Charbonnet, Katherine A. / Alexander, William A. et al. | 2016
- 17868
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Assembling a bi-coordinated Cr complex for ferromagnetic nanorings: insight from first-principles calculationsZhu, Guizhi / Liu, Junyi / Sun, Qiang / Jena, Puru et al. | 2016
- 17875
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Ball-milled sulfur-doped graphene materials contain metallic impurities originating from ball-milling apparatus: their influence on the catalytic propertiesChua, Chun Kiang / Sofer, Zdeněk / Khezri, Bahareh / Webster, Richard D. / Pumera, Martin et al. | 2016
- 17881
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SANS study on the solvated structure and molecular interactions of a thermo-responsive polymer in a room temperature ionic liquidHirosawa, Kazu / Fujii, Kenta / Ueki, Takeshi / Kitazawa, Yuzo / Littrell, Kenneth C. / Watanabe, Masayoshi / Shibayama, Mitsuhiro et al. | 2016
- 17898
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Novel Schiff-base molecules as efficient corrosion inhibitors for mild steel surface in 1 M HCl medium: experimental and theoretical approachSaha, Sourav Kr. / Dutta, Alokdut / Ghosh, Pritam / Sukul, Dipankar / Banerjee, Priyabrata et al. | 2016
- 17912
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LaPtSb: a half-Heusler compound with high thermoelectric performanceXue, Q. Y. / Liu, H. J. / Fan, D. D. / Cheng, L. / Zhao, B. Y. / Shi, J. et al. | 2016
- 17917
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From information theory to quantitative description of steric effectsAlipour, Mojtaba / Safari, Zahra et al. | 2016
- 17941
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MOF-derived binary mixed metal/metal oxide @carbon nanoporous materials and their novel supercapacitive performancesWang, Y. C. / Li, W. B. / Zhao, L. / Xu, B. Q. et al. | 2016
- 17949
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Quantifying the landscape and kinetic paths for epithelial–mesenchymal transition from a core circuitLi, Chunhe / Hong, Tian / Nie, Qing et al. | 2016
- 17949
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Quantifying the landscape and kinetic paths for epithelial-mesenchymal transition from a core circuitElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03174aLi, Chunhe et al. | 2016
- 17957
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Isoindigo-based polymer photovoltaics: modifying polymer molecular structures to control the nanostructural packing motifKim, Yu Jin / Lee, Yun-Ji / Kim, Yun-Hi / Park, Chan Eon et al. | 2016
- 17965
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Long-lived nuclear spin states in monodeuterated methyl groupsElliott, Stuart J. / Brown, Lynda J. / Dumez, Jean-Nicola / Levitt, Malcolm H. et al. | 2016
- 17973
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Molecular self-healing mechanisms between C60-fullerene and anthracene unveiled by Raman and two-dimensional correlation spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03464kGeitner, R et al. | 2016
- 17973
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Molecular self-healing mechanisms between C60-fullerene and anthracene unveiled by Raman and two-dimensional correlation spectroscopyGeitner, R. / Kötteritzsch, J. / Siegmann, M. / Fritzsch, R. / Bocklitz, T. W. / Hager, M. D. / Schubert, U. S. / Gräfe, S. / Dietzek, B. / Schmitt, M. et al. | 2016
- 17983
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Ultrafast differential flexibility of Cro-protein binding domains of two operator DNAs with different sequencesChoudhury, Susobhan / Ghosh, Basusree / Singh, Priya / Ghosh, Raka / Roy, Siddhartha / Pal, Samir Kumar et al. | 2016
- 17991
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Tuning water transport through nanochannels by changing the direction of an external electric fieldZhu, Jianzhuo / Lan, Yueqiang / Du, Huijing / Zhang, Yuanhang / Su, Jiguo et al. | 2016
- 17997
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Effective participation of Li4(NH2)3BH4 in the dehydrogenation pathway of the Mg(NH2)2–2LiH compositeAmica, G. / Cova, F. / Arneodo Larochette, P. / Gennari, F. C. et al. | 2016
- 18015
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NX⋯Y halogen bonds. Comparison with NH⋯Y H-bonds and CX⋯Y halogen bondsNepal, Binod / Scheiner, Steve et al. | 2016
- 18024
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Metal ion–humic acid nanoparticle interactions: role of both complexation and condensation mechanismsTown, Raewyn M. / van Leeuwen, Herman P. et al. | 2016
- 18033
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Spin and structural features of oxygen dissociation on tetrahedral Ag20 and Ag19Au clustersPichugina, D. A. / Polynskaya, Y. G. / Kuz'menko, N. E. et al. | 2016
- 18045
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Structural and energetic characterization of the emissive RNA alphabet based on the isothiazolo[4,3-d]pyrimidine heterocycle coreChawla, Mohit / Poater, Albert / Oliva, Romina / Cavallo, Luigi et al. | 2016
- 18054
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Structural evidence for solvent-stabilisation by aspartic acid as a mechanism for halophilic protein stability in high salt concentrationsLenton, Samuel / Walsh, Danielle L. / Rhys, Natasha H. / Soper, Alan K. / Dougan, Lorna et al. | 2016
- 18063
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The effect of the zeolite pore size on the Lewis acid strength of extra-framework cationsThang, Ho Viet / Frolich, Karel / Shamzhy, Mariya / Eliášová, Pavla / Rubeš, Miroslav / Čejka, Jiří / Bulánek, Roman / Nachtigall, Petr et al. | 2016
- 18074
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Ground state structures of tantalum tetraboride and triboride: an ab initio studyWei, Shuli / Li, Da / Lv, Yunzhou / Liu, Zhao / Xu, Chunhong / Tian, Fubo / Duan, Defang / Liu, Bingbing / Cui, Tian et al. | 2016
- 18081
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The effect of ionic Co presence on the structural, optical and photocatalytic properties of modified cobalt–titanate nanotubesBarrocas, B. / Silvestre, A. J. / Rolo, A. G. / Monteiro, O. C. et al. | 2016
- 18094
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Vibrational solvatochromism of nitrile infrared probes: beyond the vibrational Stark dipole approachBłasiak, Bartosz / Ritchie, Andrew W. / Webb, Lauren J. / Cho, Minhaeng et al. | 2016
- 18112
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Organic-inorganic interactions of single crystalline organolead halide perovskites studied by Raman spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01723aXie, Li-Qiang et al. | 2016
- 18112
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Organic–inorganic interactions of single crystalline organolead halide perovskites studied by Raman spectroscopyXie, Li-Qiang / Zhang, Tai-Yang / Chen, Liang / Guo, Nanjie / Wang, Yu / Liu, Guo-Kun / Wang, Jia-Rui / Zhou, Jian-Zhang / Yan, Jia-Wei / Zhao, Yi-Xin et al. | 2016
- 18119
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Radical-induced dissociation leading to the loss of CO2 from the oxazolone ring of [b5 − H]&z.rad;+ ionsLau, Justin Kai-Chi / Zhao, Junfang / Williams, Declan / Wu, Bai-Han Backen / Wang, Yating / Mädler, Stefanie / Saminathan, Irine S. / Siu, K. W. Michael / Hopkinson, Alan C. et al. | 2016
- 18119
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Radical-induced dissociation leading to the loss of CO2 from the oxazolone ring of [b5 − H]&z.rad;+ ionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01974aLau, Justin Kai-Chi et al. | 2016
- 18128
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Optical properties of the hydrated charged silver tetramer and silver hexamer encapsulated inside the sodalite cavity of an LTA-type zeoliteCuong, Ngo Tuan / Nguyen, Hue Minh Thi / Pham-Ho, My Phuong / Nguyen, Minh Tho et al. | 2016
- 18137
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A DFT and multi-configurational perturbation theory study on O2 binding to a model heme compound via the spin-change barrierElectronic supplementary information (ESI) available: Results of the xc-functional investigation, the 2D potential curve by B3LYP. Atomic coordinates for the energy minimum structures for S0 and T1 states and the (S0/T1) MEISCP. Some important natural orbitals and their occupation number calculated with DFT(B97D) at the S0 and T1 structures. See DOI: 10.1039/c6cp02329kKitagawa, Y et al. | 2016
- 18137
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A DFT and multi-configurational perturbation theory study on O2 binding to a model heme compound via the spin-change barrierKitagawa, Y. / Chen, Y. / Nakatani, N. / Nakayama, A. / Hasegawa, J. et al. | 2016
- 18145
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Doubly ionic hydrogen bond interactions within the choline chloride–urea deep eutectic solventAshworth, Claire R. / Matthews, Richard P. / Welton, Tom / Hunt, Patricia A. et al. | 2016
- 18161
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Efficient removal of gaseous formaldehyde in air using hierarchical titanate nanospheres with in situ amine functionalizationChen, Feng / Liu, Shengwei / Yu, Jiaguo et al. | 2016
- 18169
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Adsorption of gold subnano-structures on a magnetite(111) surface and their interaction with COPabisiak, Tomasz / Winiarski, Maciej J. / Ossowski, Tomasz / Kiejna, Adam et al. | 2016
- 18180
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Insights into the solar light driven thermocatalytic oxidation of VOCs over tunnel structured manganese oxidesZheng, Yali / Wang, Wenzhong / Jiang, Dong / Zhang, Ling / Li, Xiaoman / Wang, Zhong et al. | 2016
- 18187
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Photoinduced charge separation in wide-band capturing, multi-modular bis(donor styryl)BODIPY–fullerene systemsObondi, Christopher O. / Lim, Gary N. / Karr, Paul A. / Nesterov, Vladimir N. / D'Souza, Franci et al. | 2016
- 18201
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In situ investigation of mesoporous silicon oxidation kinetics using infrared emittance spectroscopyBardet, Benjamin / De Sousa Meneses, Domingo / Defforge, Thoma / Billoué, Jérôme / Gautier, Gaël et al. | 2016
- 18219
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The role of reduction extent of graphene oxide in the photocatalytic performance of Ag/AgX (X = Cl, Br)/rGO composites and the pseudo-second-order kinetics reaction nature of the Ag/AgBr systemGao, Weiyin / Ran, Chenxin / Wang, Minqiang / Li, Le / Sun, Zhongwang / Yao, Xi et al. | 2016
- 18227
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Theoretical analysis of hot electron injection from metallic nanotubes into a semiconductor interfaceKumarasinghe, Chathurangi S. / Premaratne, Malin / Gunapala, Sarath D. / Agrawal, Govind P. et al. | 2016
- 18237
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The effect of molecular dynamics sampling on the calculated observable gas-phase structuresTikhonov, Denis S. / Otlyotov, Arseniy A. / Rybkin, Vladimir V. et al. | 2016
- 18246
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Spectacular enhancement of thermoelectric phenomena in chemically synthesized graphene nanoribbons with substitution atomsZberecki, K. / Swirkowicz, R. / Wierzbicki, M. / Barnaś, J. et al. | 2016
- 18255
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Phosphorane lifetime and stereo-electronic effects along the alkaline hydrolysis of phosphate estersPereira, Eufrásia S. / Da Silva, Júlio C. S. / Brandão, Tiago A. S. / Rocha, Willian R. et al. | 2016
- 18268
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Defect induced tunable near infrared emission of Er–CeO2 by heterovalent co-dopantsFlorea, Mihaela / Avram, Daniel / Cojocaru, Bogdan / Tiseanu, Ion / Parvulescu, Vasile / Tiseanu, Carmen et al. | 2016
- 18268
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Defect induced tunable near infrared emission of Er-CeO2 by heterovalent co-dopantsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02754gFlorea, Mihaela et al. | 2016
- 18278
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Nature of intramolecular interactions of vitamin C in view of interacting quantum atoms: the role of hydrogen bond cooperativity on geometryEbrahimi, Saeid / Dabbagh, Hossein A. / Eskandari, Kiamar et al. | 2016
- 18278
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Nature of intramolecular interactions of vitamin C in view of interacting quantum atoms: the role of hydrogen bond cooperativity on geometryElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01678bEbrahimi, Saeid et al. | 2016
- 18289
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Long-living optical gain induced by solvent viscosity in a push–pull moleculeMróz, M. M. / Benedini, S. / Forni, A. / Botta, C. / Pasini, D. / Cariati, E. / Virgili, T. et al. | 2016
- 18297
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Confined water in imidazolium based ionic liquids: a supramolecular guest@host complex caseZanatta, Marcileia / Girard, Anne-Lise / Marin, Graciane / Ebeling, Gunter / dos Santos, Francisco P. / Valsecchi, Chiara / Stassen, Hubert / Livotto, Paolo R. / Lewis, William / Dupont, Jairton et al. | 2016
- 18305
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Dissecting the cation–cation interaction between two uranyl unitsTecmer, Paweł / Hong, Sung W. / Boguslawski, Katharina et al. | 2016
- 18312
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Electronic structure engineering of various structural phases of phosphoreneKaur, Sumandeep / Kumar, Ashok / Srivastava, Sunita / Tankeshwar, K. et al. | 2016
- 18323
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Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phaseBenali, Anouar / Shulenburger, Luke / Krogel, Jaron T. / Zhong, Xiaoliang / Kent, Paul R. C. / Heinonen, Olle et al. | 2016
- 18323
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Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magneli phaseBenali, A. / Shulenburger, L. / Krogel, J. / Zhong, X. / Kent, P. C. / Heinonen, O. et al. | 2016
- 18336
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The importance of dynamics studies on the design of sandwich structures: a CrB24 caseLiu, Lei / Osorio, Edison / Heine, Thoma et al. | 2016
- 18336
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The importance of dynamics studies on the design of sandwich structures: a CrB24 caseElectronic supplementary information (ESI) available: The Cartesian coordinates of the optimized structures. The movies derived from the BO-MD simulation at different temperatures. See DOI: 10.1039/c6cp02445aLiu, Lei et al. | 2016
- 18342
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Temperature-dependent dynamic correlations in suspensions of magnetic nanoparticles in a broad range of concentrations: a combined experimental and theoretical studyIvanov, Alexey O. / Kantorovich, Sofia S. / Zverev, Vladimir S. / Elfimova, Ekaterina A. / Lebedev, Alexander V. / Pshenichnikov, Alexander F. et al. | 2016
- 18353
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Secondary brown carbon formation via the dicarbonyl imine pathway: nitrogen heterocycle formation and synergistic effectsKampf, C. J. / Filippi, A. / Zuth, C. / Hoffmann, T. / Opatz, T. et al. | 2016
- 18365
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Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidasesTenti, Lorenzo / Maynau, Daniel / Angeli, Celestino / Calzado, Carmen J. et al. | 2016
- 18381
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Spectral mapping of 3D multi-cellular tumor spheroids: time-resolved confocal microscopyMohapatra, Saswat / Nandi, Somen / Chowdhury, Rajdeep / Das, Gaurav / Ghosh, Surajit / Bhattacharyya, Kankan et al. | 2016
- 18391
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Nano-size scaling of alloy intra-particle vs. inter-particle separation transitions: prediction of distinctly interface-affected critical behaviourPolak, M. / Rubinovich, L. et al. | 2016
- 18398
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Structure and bonding in crystalline cesium uranyl tetrachloride under pressureOsman, Hussien H. / Pertierra, Pilar / Salvadó, Miguel A. / Izquierdo-Ruiz, F. / Recio, J. M. et al. | 2016
- 18406
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Super flexibility and stability of graphene nanoribbons under severe twistXia, Dan / Li, Qiang / Xue, Qingzhong / Liang, Chunyong / Dong, Mingdong et al. | 2016
- 18414
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Surface adsorption of sulfonated poly(phenylene sulfone)/C14TAB mixtures and its correlation with foam film stabilityUhlig, Martin / Miller, Reinhard / Klitzing, Regine von et al. | 2016
- 18424
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Experimentally probing the libration of interfacial water: the rotational potential of water is stiffer at the air/water interface than in bulk liquidTong, Yujin / Kampfrath, Tobia / Campen, R. Kramer et al. | 2016
- 18431
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First principles optimally tuned range-separated density functional theory for prediction of phosphorus–hydrogen spin–spin coupling constantsAlipour, Mojtaba / Fallahzadeh, Parisa et al. | 2016
- 18441
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Functionalized SPIONs: the surfactant nature modulates the self-assembly and cluster formationLuchini, Alessandra / Heenan, Richard K. / Paduano, Luigi / Vitiello, Giuseppe et al. | 2016
- 18450
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Extending the essential dynamics analysis to investigate molecular properties: application to the redox potential of proteinsZanetti-Polzi, Laura / Corni, Stefano / Daidone, Isabella / Amadei, Andrea et al. | 2016
- 18460
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Characterization of dimethylsulfoxide/glycerol mixtures: a binary solvent system for the study of “friction-dependent” chemical reactivityAngulo, Gonzalo / Brucka, Marta / Gerecke, Mario / Grampp, Günter / Jeannerat, Damien / Milkiewicz, Jadwiga / Mitrev, Yavor / Radzewicz, Czesław / Rosspeintner, Arnulf / Vauthey, Eric et al. | 2016
- 18470
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Coherent pump pulses in Double Electron Electron Resonance spectroscopyTait, Claudia E. / Stoll, Stefan et al. | 2016
- 18486
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A first-principles study of stable few-layer penta-siliceneAierken, Yierpan / Leenaerts, Ortwin / Peeters, François M. et al. | 2016
- 18486
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A first-principles study of stable few-layer penta-siliceneElectronic supplementary information (ESI) available: The structure and physical properties of h-Si1, and the structure files of all newly purposed systems. See DOI: 10.1039/c6cp03200aAierken, Yierpan et al. | 2016
- 18493
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Formation of simple nitrogen hydrides NH and NH2 at cryogenic temperatures through N + NH3 → NH + NH2 reaction: dark cloud chemistry of nitrogenNourry, Sendre / Krim, Lahouari et al. | 2016
- 18500
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Effect of urchin-like gold nanoparticles in organic thin-film solar cellsPangdam, Apichat / Nootchanat, Supeera / Ishikawa, Ryousuke / Shinbo, Kazunari / Kato, Keizo / Kaneko, Futao / Thammacharoen, Chuchaat / Ekgasit, Sanong / Baba, Akira et al. | 2016
- 18507
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A DFT study of planar vs. corrugated graphene-like carbon nitride (g-C3N4) and its role in the catalytic performance of CO2 conversionAzofra, Luis Miguel / MacFarlane, Douglas R. / Sun, Chenghua et al. | 2016
- 18515
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Ultrafast and slow charge recombination dynamics of diketopyrrolopyrrole–NiO dye sensitized solar cellsZhang, Lei / Favereau, Ludovic / Farré, Yoann / Mijangos, Edgar / Pellegrin, Yann / Blart, Errol / Odobel, Fabrice / Hammarström, Leif et al. | 2016
- 18528
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Structural phase transition in perovskite metal–formate frameworks: a Potts-type model with dipolar interactionsŠimėnas, Manta / Balčiūnas, Sergeju / Ma&cmb.cedil;czka, Mirosław / Banys, Jūra / Tornau, Evaldas E. et al. | 2016
- 18536
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Controlling charge separation and recombination by chemical design in donor–acceptor dyadsLiu, Li / Eisenbrandt, Pierre / Roland, Thoma / Polkehn, Matthia / Schwartz, Pierre-Olivier / Bruchlos, Kirsten / Omiecienski, Beatrice / Ludwigs, Sabine / Leclerc, Nicola / Zaborova, Elena et al. | 2016
- 18549
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Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 x 7 surface: first-principles calculationsRen, X. Y. / Niu, C. Y. / Chen, W. G. / Tang, M. S. / Cho, J. H. et al. | 2016
- 18549
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Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 × 7 surface: first-principles calculationsRen, Xiao-Yan / Niu, Chun-Yao / Chen, Wei-Guang / Tang, Ming-Sheng / Cho, Jun-Hyung et al. | 2016
- 18555
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An NMR study on the mechanisms of freezing and melting of water confined in spherically mesoporous silicas SBA-16Miyatou, Tatsuya / Ohashi, Ryutaro / Ida, Tomonori / Kittaka, Shigeharu / Mizuno, Motohiro et al. | 2016
- 18563
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Mechanism and microstructures in Ga2O3 pseudomartensitic solid phase transitionZhu, Sheng-Cai / Guan, Shu-Hui / Liu, Zhi-Pan et al. | 2016
- 18563
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Mechanism and microstructures in Ga2O3 pseudomartensitic solid phase transitionElectronic supplementary information (ESI) available: The SSW crystal pathway sampling method and the calculation detail; the experimental procedure to synthesize biphase crystals and the experimental data (XRD, SEM, TEM/HRTEM) for characterizing the biphase crystals; the biphase junction structures constructed and optimized by DFT; the atomic XYZ positions for all the states along the pathway. See DOI: 10.1039/c6cp03673bZhu, Sheng-Cai et al. | 2016
- 18575
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Enhanced photocatalytic activity of a self-stabilized synthetic flavin anchored on a TiO2 surfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02060gPandiri, Manjula et al. | 2016
- 18575
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Enhanced photocatalytic activity of a self-stabilized synthetic flavin anchored on a TiO2 surfacePandiri, Manjula / Hossain, Mohammad S. / Foss, Frank W. / Rajeshwar, Krishnan / Paz, Yaron et al. | 2016
- 18584
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Excitation dependent Raman studies of self-seeded grown InN nanoparticles with different carrier concentrationMadapu, Kishore K. / Polaki, S. R. / Dhara, Sandip et al. | 2016
- 18598
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Two-photon-absorption DNA sensitization via solvated electron production: unraveling photochemical pathways by molecular modeling and simulationGattuso, Hugo / Dumont, Elise / Marazzi, Marco / Monari, Antonio et al. | 2016
- 18607
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Formation and evolution of the unexpected PbI2 phase at the interface during the growth of evaporated perovskite filmsXu, Haitao / Wu, Yanglin / Cui, Jian / Ni, Chaowei / Xu, Fuzong / Cai, Jiang / Hong, Feng / Fang, Zebo / Wang, Wenzhen / Zhu, Jiabin et al. | 2016
- 18614
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Correction: Gd(iii)–Gd(iii) EPR distance measurements – the range of accessible distances and the impact of zero field splittingDalaloyan, Arina / Qi, Mian / Ruthstein, Sharon / Vega, Shimon / Godt, Adelheid / Feintuch, Akiva / Goldfarb, Daniella et al. | 2016
- 18615
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Inside back cover| 2016
- 18616
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Back cover| 2016
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Ground state structures of tantalum tetraboride and triboride: an ab initio studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01649aWei, Shuli et al. | 2016
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X-ray absorption near-edge structures of LiMn2O4 and LiNi0.5Mn1.5O4 spinel oxides for lithium-ion batteries: the first-principles calculation studyElectronic supplementary information (ESI) available: Experimental and theoretical procedures and other characterization results: electrochemical Li-ion (de-)intercalation profiles and XANES spectra. See DOI: 10.1039/c6cp01756hOkumura, Toyoki et al. | 2016
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Confined water in imidazolium based ionic liquids: a supramolecular guest@host complex caseElectronic supplementary information (ESI) available: NMR spectra (PDF), crystal data for MMMI·Im (CIF), and DFT and MDS details (PDF). CCDC 1472258. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6cp03112aZanatta, Marcileia et al. | 2016
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Effect of lipid head group interactions on membrane properties and membrane-induced cationic β-hairpin foldingElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07669bGanesan, Sai J et al. | 2016