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
- 234
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Merocyanine 540 adsorbed on polyethylenimine-functionalized graphene oxide nanocomposites as a turn-on fluorescent sensor for bovine serum albuminElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04275aBayraktutan, Tu ba et al. | 2016
- 236
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On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubilityElectronic supplementary information (ESI) available: Comparison between neutron data and molecular dynamics. See DOI: 10.1039/c6cp04183cHenao, Andres et al. | 2016
- 238
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Tunable electronic structures of germanium monochalcogenide nanosheets via light non-metallic atom functionalization: a first-principles studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03724kDing, Yi et al. | 2016
- 22840
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Capacity-limiting mechanisms in Li/O2 batteriesLiu, Jing / Khaleghi Rahimian, Saeed / Monroe, Charles W. et al. | 2016
- 2285
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How paramagnetic and diamagnetic LMOCs detect picric acid from surface water and the intracellular environment: a combined experimental and DFT-D3 studyDedicated to the martyrs of Pathankot, India who lost their lives in a terrorist attack in January, 2016.Electronic supplementary information (ESI) available: ESI-MS, FT-IR data of both the ligand dtHBAP and Co metallated complex PP; X-ray crystallographic data of PP; UV-Vis spectra; CV; ESI-MS of the PP TNP adduct; coordinates used in the DFT and DFT-D3 study; bond distances related to quinoidal distortion and the Stern Volmer plot; limit of detection calculation. CCDC 1430015 (PP). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6cp01620kGhosh, Pritam et al. | 2016
- 2296
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An experimental and theoretical study of the aggregate structure of calix[6]arenes in Langmuir films at the water/air interfaceElectronic supplementary information (ESI) available: Potential parameters for the MD simulations of the Calix6 dimer; thermodynamic parameters for the calculations; compressibility of the Calix6 monolayer; hysteresis cycles of the Langmuir film of Calix6; and the effect of solution concentration on monolayer formation. See DOI: 10.1039/c6cp04565kde Lara, Lucas S et al. | 2016
- 2299
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An in situ FTIR spectroscopic and thermogravimetric analysis study of the dehydration and dihydroxylation of SnO2: the contribution of the (100), (110) and (111) facetsElectronic supplementary information (ESI) available: XRD data and additional FTIR data. See DOI: 10.1039/c6cp03358jChristensen, P. A et al. | 2016
- 2317
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Computational insight into the catalytic implication of head/tail-first orientation of arachidonic acid in human 5-lipoxygenase: consequences for the positional specificity of oxygenationElectronic supplementary information (ESI) available: Homology modeling; docking calculations; cavity lining residues; geometric parameters of pre-reactive minima and TSs; single point calculations; long MD simulation results. See DOI: 10.1039/c6cp03973aSaura, Patricia et al. | 2016
- 2322
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Driving electrocatalytic activity by interface electronic structure control in a metalloprotein hybrid catalyst for efficient hydrogen evolutionElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03964bBehera, Sushant Kumar et al. | 2016
- 2327
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Globular-disorder transition in proteins: a compromise between hydrophobic and electrostatic interactions?Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03185dBaruah, Anupaul et al. | 2016
- 2332
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Quantitative determination of activation energies in mechanochemical reactionsElectronic supplementary information (ESI) available: Experimental data, Powder diffraction and Raman data. See DOI: 10.1039/c6cp04280eFischer, Franziska et al. | 2016
- 2334
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Concentric dual π aromaticity in bowl-like B30 cluster: an all-boron analogue of corannuleneElectronic supplementary information (ESI) available: Comparison of the π canonical molecular orbitals (CMOs) of the bowl-like B30C5v (1A1) cluster and corannulene (Fig. S1); the charge distributions of B30C5v (1A1) and corannulene via natural bond orbital (NBO) calculations (Fig. S2); and the π CMOs of two representative local minima of the B30 cluster with the hole being situated off-center (Fig. S3). See DOI: 10.1039/c6cp04464fWang, Kang et al. | 2016
- 2334
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Simultaneous neutron diffraction and microwave dielectric characterisation of ammine materials - a non-destructive, non-contact characterisation tool for determining ammonia content in solidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04249jJones, Martin Owen et al. | 2016
- 23036
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Tunable dual emission in visible and near-infrared spectra using Co2+-doped PbSe nanocrystals embedded in a chalcogenide glass matrixLourenço, Sidney A. / Silva, Ricardo S. / Dantas, Noelio O. et al. | 2016
- 2344
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Systematic characterization of polycrystalline silica-carbonate helicesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04153aNakouzi, Elias et al. | 2016
- 2347
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Electronic properties of highly-active Ag3AsO4 photocatalyst and its band gap modulation: an insight from hybrid-density functional calculationsElectronic supplementary information (ESI) available: Charge distribution of the valence band maximum and conduction band minimum of Ag3PO4 and Ag3AsO4 and formation enthalpy of Ag3AsxP1−xO4 solid solutions. See DOI: 10.1039/c6cp03633cReunchan, Pakpoom et al. | 2016
- 2353
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Domain motions and electron transfer dynamics in 2Fe-superoxide reductaseElectronic supplementary information (ESI) available: Sequence alignment for 2Fe-superoxide reductases; additional information on data treatment; supplementary data from molecular dynamics simulations and pathway analyses; and dynamic representations of normal modes, principal modes, molecular dynamics trajectories, and electron transfer pathways. See DOI: 10.1039/c6cp03666jHorch, Marius et al. | 2016
- 23067
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Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitalsHorn, Paul R. / Mao, Yuezhi / Head-Gordon, Martin et al. | 2016
- 2389
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Mutagenic induction of an ultra-fast water-chain proton wireElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05071aWineman-Fisher, Vered et al. | 2016
- 22735
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Front cover| 2016
- 22736
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Inside front cover| 2016
- 22737
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Contents list| 2016
- 22757
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Simulations of molecular self-assembled monolayers on surfaces: packing structures, formation processes and functions tuned by intermolecular and interfacial interactionsWen, Jin / Li, Wei / Chen, Shuang et al. | 2016
- 22772
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Strain-induced electrostatic enhancements of BiFeO3 nanowire loopsLiu, Jun / Prashanthi, Kovur / Li, Zhi et al. | 2016
- 22772
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Strain-induced electrostatic enhancements of BiFeO3 nanowire loopsElectronic supplementary information (ESI) available: Electrospinning fabrication of BiFeO3 NWs, SEM images of BFO NWs, and KPFM working principles. See DOI: 10.1039/c6cp03068hLiu, Jun et al. | 2016
- 22778
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Au 4f spin–orbit coupling effects in supported gold nanoparticlesChenakin, Sergey P. / Kruse, Norbert et al. | 2016
- 22783
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Resistive switching of alkanethiolated nanoparticle monolayers patterned by electron-beam exposureReissner, Patrick A. / Fedoryshyn, Yuriy / Tisserant, Jean-Nicola et al. | 2016
- 22789
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Imaging the surface morphology, chemistry and conductivity of LiNi1/3Fe1/3Mn4/3O4 crystalline facets using scanning transmission X-ray microscopyZhou, Jigang / Wang, Jian / Cutler, Jeffrey et al. | 2016
- 22794
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Rod-like CuMnOx transformed from mixed oxide particles by alkaline hydrothermal treatment as a novel catalyst for catalytic combustion of tolueneLi, W. B. / Liu, Z. X. / Liu, R. F. et al. | 2016
- 22799
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Enhanced electrocatalytic activity of nitrogen-doped olympicene/graphene hybrids for the oxygen reduction reactionHou, Xiuli / Zhang, Peng / Li, Shuang et al. | 2016
- 22805
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How paramagnetic and diamagnetic LMOCs detect picric acid from surface water and the intracellular environment: a combined experimental and DFT-D3 studyGhosh, Pritam / Banerjee, Priyabrata et al. | 2016
- 22816
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Rovibrational transitions of the methane–water dimer from intermolecular quantum dynamical computationsSarka, Jáno / Császár, Attila G. / Althorpe, Stuart C. et al. | 2016
- 22827
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Achieving high resolution and optimizing sensitivity in spatial frequency encoding NMR spectroscopy: from theory to practicePlainchont, Bertrand / Pitoux, Daisy / Hamdoun, Ghanem et al. | 2016
- 22852
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The role of surfaces, chemical interfaces, and disorder on plutonium incorporation in pyrochloresPerriot, Romain / Dholabhai, Pratik P. / Uberuaga, Blas P. et al. | 2016
- 22864
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Pinning effect of reactive elements on adhesion energy and adhesive strength of incoherent Al2O3/NiAl interfaceZhang, Z. / Zhang, R. F. / Legut, D. et al. | 2016
- 22874
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Probing the Sudlow binding site with warfarin: how does gold nanocluster growth alter human serum albumin?Russell, B. A. / Mulheran, P. A. / Birch, D. J. S. et al. | 2016
- 22879
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Alkylamine-functionalized hexagonal boron nitride nanoplatelets as a novel material for the reduction of friction and wearKumari, Sangita / Sharma, Om P / Khatri, Om P et al. | 2016
- 22879
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Alkylamine-functionalized hexagonal boron nitride nanoplatelets as a novel material for the reduction of friction and wearElectronic supplementary information (ESI) available: FTIR spectra of alkylamine-functionalized h-BNNPs and microscopic images of the wear tracks of aluminium discs as a function of the applied load. See DOI: 10.1039/c6cp04741fKumari, Sangita et al. | 2016
- 22889
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Theoretical investigation of the broad one-photon absorption line-shape of a flexible symmetric carbazole derivativeLiu, Yanli / Cerezo, Javier / Santoro, Fabrizio et al. | 2016
- 22906
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An experimental and theoretical study of the aggregate structure of calix[6]arenes in Langmuir films at the water/air interfacede Lara, Lucas S. / Wrobel, Ellen C. / Lazzarotto, Márcio et al. | 2016
- 22914
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Direct observation of slow intersystem crossing in an aromatic ketone, fluorenoneSoep, Benoît / Mestdagh, Jean-Michel / Briant, Marc et al. | 2016
- 22921
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The influence of π-conjugation on competitive pathways: charge transfer or electron transfer in new D–π–A and D–π–Si–π–A dyadsCho, Yang-Jin / Lee, Ah-Rang / Kim, So-Yoen et al. | 2016
- 22921
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The influence of p-conjugation on competitive pathways: charge transfer or electron transfer in new D-p-A and D-p-Si-p-A dyadsCho, Y. J. / Lee, A. R. / Kim, S. Y. et al. | 2016
- 22929
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Effect of long-range interactions on nanoparticle-induced aggregationJeżewski, Wojciech et al. | 2016
- 22937
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Variation of excited-state dynamics in trifluoromethyl functionalized C60 fullerenesPark, Jaehong / Ramirez, Jessica J. / Clikeman, Tyler T. et al. | 2016
- 22937
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Variation of excited-state dynamics in trifluoromethyl functionalized C60 fullerenesElectronic supplementary information (ESI) available: Gaussian deconvolution fitting of electronic absorption spectra, photoluminescence excitation spectra, additional transient absorption results. See DOI: 10.1039/c6cp04461aPark, Jaehong et al. | 2016
- 22946
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Solvent-dependent singlet oxygen lifetimes: temperature effects implicate tunneling and charge-transfer interactionsBregnhøj, Mikkel / Westberg, Michael / Jensen, Frank et al. | 2016
- 22962
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Ion mobility spectrometry-mass spectrometry examination of the structures, stabilities, and extents of hydration of dimethylamine–sulfuric acid clustersThomas, Jikku M. / He, Siqin / Larriba-Andaluz, Carlo et al. | 2016
- 22973
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Stability of LAPONITE®-stabilized high internal phase Pickering emulsions under shearDinkgreve, M. / Velikov, K. P. / Bonn, D. et al. | 2016
- 22978
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Saturation dynamics and working limits of saturated absorption cavity ringdown spectroscopySadiek, Ibrahim / Friedrichs, Gernot et al. | 2016
- 22990
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An in situ FTIR spectroscopic and thermogravimetric analysis study of the dehydration and dihydroxylation of SnO2: the contribution of the (100), (110) and (111) facetsChristensen, P. A. / Attidekou, P. S. / Egdell, R. G. et al. | 2016
- 22999
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Small molecule based N-phenyl carbazole substituted diketopyrrolopyrroles as donors for solution-processed bulk heterojunction organic solar cellsPatil, Yuvraj / Misra, Rajneesh / Chen, F. C. et al. | 2016
- 23006
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On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubilityHenao, Andre / Johnston, Andrew J. / Guàrdia, Elvira et al. | 2016
- 23017
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Computational insight into the catalytic implication of head/tail-first orientation of arachidonic acid in human 5-lipoxygenase: consequences for the positional specificity of oxygenationSaura, Patricia / Maréchal, Jean-Didier / Masgrau, Laura et al. | 2016
- 23044
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Systematic characterization of polycrystalline silica–carbonate helicesNakouzi, Elia / Knoll, Pamela / Hendrix, Kenzie B. et al. | 2016
- 23053
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Domain motions and electron transfer dynamics in 2Fe-superoxide reductaseHorch, Mariu / Utesch, Tillmann / Hildebrandt, Peter et al. | 2016
- 23080
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Tunable electronic structures of germanium monochalcogenide nanosheets via light non-metallic atom functionalization: a first-principles studyDing, Yi / Wang, Yanli et al. | 2016
- 23089
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Mutagenic induction of an ultra-fast water-chain proton wireWineman-Fisher, Vered / Simkovich, Ron / Huppert, Dan et al. | 2016
- 23096
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Electronic relaxation dynamics of PCDA-PDA studied by transient absorption spectroscopyJoung, Joonyoung F. / Baek, Junwoo / Kim, Youngseo et al. | 2016
- 23105
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Exciton coupling dynamics in syn- and anti-type b-b linked Zn(II) porphyrin linear arraysKim, T. / Oh, J. / Jiang, H. W. et al. | 2016
- 23105
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Exciton coupling dynamics in syn- and anti-type β–β linked Zn(ii) porphyrin linear arraysKim, Taeyeon / Oh, Juwon / Jiang, Hua-Wei et al. | 2016
- 23111
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EPR-correlated dipolar spectroscopy by Q-band chirp SIFTERDoll, Andrin / Jeschke, Gunnar et al. | 2016
- 23121
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Thermophysical properties of imidazolium tricyanomethanide ionic liquids: experiments and molecular simulationZubeir, Lawien F. / Rocha, Marisa A. A. / Vergadou, Niki et al. | 2016
- 23139
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van der Waals density functionals applied to corundum-type sesquioxides: bulk properties and adsorption of CH3 and C6H6 on (0001) surfacesDabaghmanesh, Samira / Neyts, Erik C. / Partoens, Bart et al. | 2016
- 23147
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Statistical thermodynamics of non-stoichiometric ceria and ceria zirconia solid solutionsBulfin, B et al. | 2016
- 23155
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The role of colloidal plasmonic nanostructures in organic solar cellsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04451dSingh, C. R et al. | 2016
- 23155
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The role of colloidal plasmonic nanostructures in organic solar cellsSingh, C. R. / Honold, T. / Gujar, T. P. et al. | 2016
- 23164
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Ab initio molecular dynamics study of an aqueous NaCl solution under an electric fieldCassone, Giuseppe / Creazzo, Fabrizio / Giaquinta, Paolo V. et al. | 2016
- 23174
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The effect of moisture on the structures and properties of lead halide perovskites: a first-principles theoretical investigationZhang, Lei / Ju, Ming-Gang / Liang, WanZhen et al. | 2016
- 23184
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Dynamics of ionic liquids in bulk and in confinement by means of 1H NMR relaxometry – BMIM-OcSO4 in an SiO2 matrix as an exampleKruk, Danuta / Wojciechowski, Milosz / Brym, Szczepan et al. | 2016
- 23195
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Structural origin of proton mobility in a protic ionic liquid/imidazole mixture: insights from computational and experimental resultsYaghini, Negin / Gómez-González, Víctor / Varela, Luis M. et al. | 2016
- 23207
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Globular–disorder transition in proteins: a compromise between hydrophobic and electrostatic interactions?Baruah, Anupaul / Biswas, Parbati et al. | 2016
- 23215
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Surface area-dependent second harmonic generation from silver nanorodsNgo, Hoang Minh / Luong, Thanh Tuyen / Ledoux-Rak, Isabelle et al. | 2016
- 23215
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Surface area-dependent second harmonic generation from silver nanorodsElectronic supplementary information (ESI) available: Characterization of AgNRs. See DOI: 10.1039/c6cp04707fNgo, Hoang Minh et al. | 2016
- 23220
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Driving electrocatalytic activity by interface electronic structure control in a metalloprotein hybrid catalyst for efficient hydrogen evolutionBehera, Sushant Kumar / Deb, Pritam / Ghosh, Arghya et al. | 2016
- 23231
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Room temperature differential conductance measurements of triethylamine molecules adsorbed on Si(001)Naitabdi, Ahmed / Rochet, Françoi / Carniato, Stéphane et al. | 2016
- 23238
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Understanding the mechanism of LCST phase separation of mixed ionic liquids in water by MD simulationsZhao, Yuling / Wang, Huiyong / Pei, Yuanchao et al. | 2016
- 23246
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Computational screening of iodine uptake in zeolitic imidazolate frameworks in a water-containing systemYuan, Yue / Dong, Xiuqin / Chen, Yifei et al. | 2016
- 23257
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Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C60Rio, J. / Erbahar, D. / Rayson, M. et al. | 2016
- 23264
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Quantitative parameters for the examination of InGaN QW multilayers by low-loss EELSEljarrat, Alberto / López-Conesa, Lluí / Magén, César et al. | 2016
- 23277
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Gas phase ultraviolet and infrared spectroscopy on a partial peptide of b2-adrenoceptor SIVSF-NH2 by a laser desorption supersonic jet techniqueIshiuchi, S. i. / Yamada, K. / Oba, H. et al. | 2016
- 23277
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Gas phase ultraviolet and infrared spectroscopy on a partial peptide of β2-adrenoceptor SIVSF-NH2 by a laser desorption supersonic jet techniqueIshiuchi, Shun-ichi / Yamada, Kohei / Oba, Hikari et al. | 2016
- 23285
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Tailoring the properties of acetate-based ionic liquids using the tricyanomethanide anionLepre, L. F. / Szala-Bilnik, J. / Padua, A. A. H. et al. | 2016
- 23296
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Investigation on the neutral and anionic BxAlyH2 (x + y = 7, 8, 9) clusters using density functional theory combined with photoelectron spectroscopyDing, Li-Ping / Shao, Peng / Lu, Cheng et al. | 2016
- 23304
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Concentric dual p aromaticity in bowl-like B30 cluster: an all-boron analogue of corannuleneWang, K. / Li, D. Z. / Li, R. et al. | 2016
- 23304
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Concentric dual π aromaticity in bowl-like B30 cluster: an all-boron analogue of corannuleneWang, Kang / Li, Da-Zhi / Li, Rui et al. | 2016
- 23312
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Valence-force model and nanomechanics of single-layer phosphoreneMidtvedt, Daniel / Croy, Alexander et al. | 2016
- 23320
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Quantitative determination of activation energies in mechanochemical reactionsFischer, Franziska / Wenzel, Klaus-Jürgen / Rademann, Klau et al. | 2016
- 23326
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The Ti–Mn system revisited: experimental investigation and thermodynamic modellingKhan, A. U. / Brož, P. / Premović, M. et al. | 2016
- 23340
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Simultaneous neutron diffraction and microwave dielectric characterisation of ammine materials – a non-destructive, non-contact characterisation tool for determining ammonia content in solidsJones, Martin Owen / Hartley, Jon / Porch, Adrian et al. | 2016
- 23348
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Spin-glass behavior and pyroelectric anomalies in a new lithium-based oxide, Li3FeRuO5Upadhyay, Sanjay Kumar / Paulose, P. L. / Iyer, Kartik K. et al. | 2016
- 23354
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The role of a small-scale cutoff in determining molecular layers at fluid interfacesSega, Marcello et al. | 2016
- 23358
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Surface modification of adamantane-terminated gold nanoclusters using cyclodextrinsYan, Chunyang / Liu, Chao / Abroshan, Hadi et al. | 2016
- 23365
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Hydrophobicity effects in iron polypyridyl complex electrocatalysis within Nafion thin-film electrodesAzad, Uday Pratap / Yadav, Dharmendra Kumar / Ganesan, Vellaichamy et al. | 2016
- 23374
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Excited-state torsional relaxation dynamics of meso–meso directly linked corrole dimers: importance of linking positionPark, Kyu Hyung / Ooi, Shota / Kim, Taeyeon et al. | 2016
- 23374
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Excited-state torsional relaxation dynamics of meso-meso directly linked corrole dimers: importance of linking positionElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04040cPark, Kyu Hyung et al. | 2016
- 23383
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First-principles analysis on role of spinel (111) phase boundaries in Li4+3xTi5O12 Li-ion battery anodesTanaka, Yoshinori / Ikeda, Minoru / Sumita, Masato et al. | 2016
- 23389
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A two excited state model to explain the peculiar photobehaviour of a flexible quadrupolar D–π–D anthracene derivativeCarlotti, B. / Cesaretti, A. / Gentili, P. L. et al. | 2016
- 23389
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A two excited state model to explain the peculiar photobehaviour of a flexible quadrupolar D-p-D anthracene derivativeCarlotti, B. / Cesaretti, A. / Gentili, P. L. et al. | 2016
- 23400
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Merocyanine 540 adsorbed on polyethylenimine-functionalized graphene oxide nanocomposites as a turn-on fluorescent sensor for bovine serum albuminBayraktutan, Tuğba / Meral, Kadem et al. | 2016
- 23407
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Electronic properties of highly-active Ag3AsO4 photocatalyst and its band gap modulation: an insight from hybrid-density functional calculationsReunchan, Pakpoom / Boonchun, Adisak / Umezawa, Naoto et al. | 2016
- 23412
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Correction: Tuning the Schottky contacts in the phosphorene and graphene heterostructure by applying strainLiu, Biao / Wu, Li-Juan / Zhao, Yu-Qing et al. | 2016
- 23413
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Inside back cover| 2016
- 23414
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Back cover| 2016
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Electronic relaxation dynamics of PCDA-PDA studied by transient absorption spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03858aJoung, Joonyoung F et al. | 2016
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Small molecule based N-phenyl carbazole substituted diketopyrrolopyrroles as donors for solution-processed bulk heterojunction organic solar cellsElectronic supplementary information (ESI) available: Figures and tables giving the experimental and electrochemical data of compounds. See DOI: 10.1039/c6cp03767dPatil, Yuvraj et al. | 2016
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Exciton coupling dynamics in syn- and anti-type β-β linked Zn(ii) porphyrin linear arraysElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04269dKim, Taeyeon et al. | 2016