Physical Chemistry Chemical Physics
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
- 6759
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Front cover| 2019
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Inside front cover| 2019
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Contents list| 2019
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Previtamin D: Z–E photoisomerization via a Hula-twist conical intersectionFuß, Werner et al. | 2019
- 6790
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Understanding the charging dynamics of an ionic liquid electric double layer capacitor via molecular dynamics simulationsNoh, Chanwoo / Jung, YounJoon et al. | 2019
- 6790
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Understanding the charging dynamics of an ionic liquid electric double layer capacitor via molecular dynamics simulationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07200kNoh, Chanwoo / Jung, YounJoon et al. | 2019
- 6801
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Ionic conductivity of deep eutectic solvents: the role of orientational dynamics and glassy freezingElectronic supplementary information (ESI) available: Fig. S1. See DOI: 10.1039/c9cp00742cReuter, Daniel / Binder, Catharina / Lunkenheimer, Peter et al. | 2019
- 6801
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Ionic conductivity of deep eutectic solvents: the role of orientational dynamics and glassy freezingReuter, Daniel / Binder, Catharina / Lunkenheimer, Peter et al. | 2019
- 6810
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High throughput approach to investigating ternary solvents of aqueous non-stoichiometric protic ionic liquidsYalcin, Dilek / Drummond, Calum J. / Greaves, Tamar L. et al. | 2019
- 6810
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High throughput approach to investigating ternary solvents of aqueous non-stoichiometric protic ionic liquidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05894fYalcin, Dilek / Drummond, Calum J. / Greaves, Tamar L. et al. | 2019
- 6828
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Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes – a case study of concentrated NaOHElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06802jSemrouni, David / Wang, Hsiu-Wen / Clark, Sue B. et al. | 2019
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Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes – a case study of concentrated NaOHSemrouni, David / Wang, Hsiu-Wen / Clark, Sue B. et al. | 2019
- 6839
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Order parameters, orientational distribution functions and heliconical tilt angles of oligomeric liquid crystalsMandle, Richard J. / Goodby, John W. et al. | 2019
- 6844
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Conformational equilibria in o-anisic acid and its monohydrated complex: the prevalence of the trans-COOH formLópez, Juan Carlo / Macario, Alberto / Blanco, Susana et al. | 2019
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Conformational equilibria in o-anisic acid and its monohydrated complex: the prevalence of the trans-COOH formElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00552hLópez, Juan Carlos / Macario, Alberto / Blanco, Susana et al. | 2019
- 6851
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Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem ISuomivuori, Carl-Mikael / Fliegl, Heike / Starikov, Evgeni B. et al. | 2019
- 6851
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Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem IElectronic supplementary information (ESI) available: The Cartesian coordinates of the investigated molecules and comparison of excitation energies of chlorophyll calculated at ab initio and density functional theory levels are compared. See DOI: 10.1039/c9cp00616hSuomivuori, Carl-Mikael / Fliegl, Heike / Starikov, Evgeni B. et al. | 2019
- 6859
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Complete photodissociation dynamics of CF2I2 in solutionPark, Seongchul / Shin, Juhyang / Yoon, Hojeong et al. | 2019
- 6868
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Quantum state control on the chemical reactivity of a transition metal vanadium cation in carbon dioxide activationChang, Yih Chung / Xu, Yuntao / Ng, Cheuk-Yiu et al. | 2019
- 6878
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Direct observation of an intramolecular charge transfer state in epigenetic nucleobase N6-methyladenineZhou, Zhongneng / Wang, Xueli / Chen, Jinquan et al. | 2019
- 6878
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Direct observation of an intramolecular charge transfer state in epigenetic nucleobase N6-methyladenineElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00325hZhou, Zhongneng / Wang, Xueli / Chen, Jinquan et al. | 2019
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Thermodynamic and dynamical properties of the hard sphere system revisited by molecular dynamics simulationPieprzyk, Sławomir / Bannerman, Marcus N. / Brańka, Arkadiusz C. et al. | 2019
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A single-atom catalyst of cobalt supported on a defective two-dimensional boron nitride material as a promising electrocatalyst for the oxygen reduction reaction: a DFT studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00452aDeng, Chaofang / He, Rongxing / Shen, Wei et al. | 2019
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A single-atom catalyst of cobalt supported on a defective two-dimensional boron nitride material as a promising electrocatalyst for the oxygen reduction reaction: a DFT studyDeng, Chaofang / He, Rongxing / Shen, Wei et al. | 2019
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Influence of bulky substituents on the photophysical properties of homoleptic iridium(iii) complexesKim, Jin-Hyoung / Kim, So-Yoen / Cho, Dae Won et al. | 2019
- 6908
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Influence of bulky substituents on the photophysical properties of homoleptic iridium(iii) complexesElectronic supplementary information (ESI) available: Emission spectra for free ligands, emission decay profiles for Ir complexes, NMR and ESI-mass spectra, Cartesian coordinates, TD-DFT assignments, and electrochemical data. See DOI: 10.1039/c8cp07759bKim, Jin-Hyoung / Kim, So-Yoen / Cho, Dae Won et al. | 2019
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Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modelingLoganathan, Narasimhan / Bowers, Geoffrey M. / Ngouana Wakou, Brice F. et al. | 2019
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Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modelingElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00851aLoganathan, Narasimhan / Bowers, Geoffrey M. / Ngouana Wakou, Brice F. et al. | 2019
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Shape adaptation of quinine in cyclodextrin cavities: NMR studiesWójcik, Jacek / Ejchart, Andrzej / Nowakowski, Michał et al. | 2019
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Shape adaptation of quinine in cyclodextrin cavities: NMR studiesElectronic supplementary information (ESI) available: Materials and sample preparation; detailed parameters of NMR measurements; 1H NMR spectrum of quinine and its spectral parameters (chemical shifts and scalar coupling constants); sets of 1H NMR titration spectra for Q/βCD and Q/γCD complexes; values of association constants and complexation induced shifts for Q/CD complexes; part of the 2D ROESY spectrum for the Q/βCD complex; selected parameters for the DFT derived lowest-energy conformations and histogram of their dipole moments; correlations between DFT derived 13C shielding constants and experimental chemical shifts for the proton bearing 13C nuclei of quinine; DFT based parametrization of the Karplus equation for the vicinal 3J2, 9 coupling constant; influence of complex formation on the values of vicinal 3J5, 10 coupling constants. See DOI: 10.1039/c9cp00590kWójcik, Jacek / Ejchart, Andrzej / Nowakowski, Michał et al. | 2019
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Exhaustive exploration of MgBn (n = 10–20) clusters and their anionsTian, Yonghong / Wei, Donghe / Jin, Yuanyuan et al. | 2019
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Exhaustive exploration of MgBn (n = 10–20) clusters and their anionsElectronic supplementary information (ESI) available: The structures, electronic properties and Cartesian coordinates of MgBqn (n = 10–20, q = 0, −1) clusters. See DOI: 10.1039/c9cp00201dTian, Yonghong / Wei, Donghe / Jin, Yuanyuan et al. | 2019
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Gas-phase reactivity of CH3OH toward OH at interstellar temperatures (11.7–177.5 K): experimental and theoretical studyOcaña, Antonio J. / Blázquez, Sergio / Potapov, Alexey et al. | 2019
- 6942
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Gas-phase reactivity of CH3OH toward OH at interstellar temperatures (11.7–177.5 K): experimental and theoretical studyElectronic supplementary information (ESI) available: Detailed experimental methodology, experimental conditions employed in the kinetic study, operational conditions of the Laval nozzles, and supporting figures including LIF spectrum of OH radicals at 11.7 K, spatial profiles of the jet temperature and optical measurement of methanol. Tables with computed rate coefficients and product yields for the reaction steps in the CH3OH + OH mechanism, IRC energy profiles and raw quantum chemical information. See DOI: 10.1039/c9cp00439dOcaña, Antonio J. / Blázquez, Sergio / Potapov, Alexey et al. | 2019
- 6958
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Solvation of Zn2+ ion in 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids: a molecular dynamics and X-ray absorption studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07773hBusato, Matteo / D'Angelo, Paola / Melchior, Andrea et al. | 2019
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Solvation of Zn2+ ion in 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids: a molecular dynamics and X-ray absorption studyBusato, Matteo / D’Angelo, Paola / Melchior, Andrea et al. | 2019
- 6970
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Flow effects on silicate dissolution and ion transport at an aqueous interfaceLian, Cheng / Kong, Xian / Liu, Honglai et al. | 2019
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Chromium(iii)-based potential molecular quantum bits with long coherence timesLenz, Samuel / Bamberger, Heiko / Hallmen, Philipp P. et al. | 2019
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Chromium(iii)-based potential molecular quantum bits with long coherence timesElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00745hLenz, Samuel / Bamberger, Heiko / Hallmen, Philipp P. et al. | 2019
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Magnetic proximity effect induced spin-dependent electronic structure in two-dimensional SnO by half-metallic monolayer CrN ferromagnetNie, Kai / Wang, Xiaocha / Mi, Wenbo et al. | 2019
- 6991
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Effect of extending conjugation via thiophene-based oligomers on the excited state electron transfer rates to ZnO nanocrystalsOehrlein, Amanda N. / Sanchez-Diaz, Antonio / Goff, Philip C. et al. | 2019
- 6999
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Theoretical X-ray absorption spectroscopy database analysis for oxidised 2D carbon nanomaterialsWeber, Fabian / Ren, Jian / Petit, Tristan et al. | 2019
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Theoretical X-ray absorption spectroscopy database analysis for oxidised 2D carbon nanomaterialsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06620eWeber, Fabian / Ren, Jian / Petit, Tristan et al. | 2019
- 7009
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Understanding capacity fading of the LiVO3 cathode material by limiting the cutoff voltageFu, Xifan / Pu, Xiangjun / Wang, Huiming et al. | 2019
- 7016
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Tetrel bonds and conformational equilibria in the formamide–CO2 complex: a rotational studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00055kGaoThese authors contributed equally to this work., Shuang / Obenchain, Daniel A. / Lei, Juncheng et al. | 2019
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Tetrel bonds and conformational equilibria in the formamide–CO2 complex: a rotational studyGao, Shuang / Obenchain, Daniel A. / Lei, Juncheng et al. | 2019
- 7021
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The potential application of black and blue phosphorene as cathode materials in rechargeable aluminum batteries: a first-principles studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00453jXiao, Xiang / Wang, Mingyong / Tu, Jiguo et al. | 2019
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The potential application of black and blue phosphorene as cathode materials in rechargeable aluminum batteries: a first-principles studyXiao, Xiang / Wang, Mingyong / Tu, Jiguo et al. | 2019
- 7029
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Calculations of cross-sections, dissociation rate constants and transport coefficients of Xe2+ colliding with XeVan de Steen, Cyril / Benhenni, Malika / Kalus, René et al. | 2019
- 7039
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Formation of the quasi-planar B50 boron cluster: topological path from B10 and disk aromaticityPham, Hung Tan / Muya, Jules Tshishimbi / Buendía, Fernando et al. | 2019
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Formation of the quasi-planar B50 boron cluster: topological path from B10 and disk aromaticityElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00735kPham, Hung Tan / Muya, Jules Tshishimbi / Buendía, Fernando et al. | 2019
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Morphology control of zinc electrodeposition by surfactant addition for alkaline-based rechargeable batteriesShimizu, Masahiro / Hirahara, Koichi / Arai, Susumu et al. | 2019
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Morphology control of zinc electrodeposition by surfactant addition for alkaline-based rechargeable batteriesElectronic supplementary information (ESI) available: XPS spectra, dependence of the Zn-deposition behavior and morphologies on the applied current density, three-dimensional height profiles, and Raman spectra of Zn metal sheets after cycling. See DOI: 10.1039/c9cp00223eShimizu, Masahiro / Hirahara, Koichi / Arai, Susumu et al. | 2019
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Density functional theory prediction of Mg3N2 as a high-performance anode material for Li-ion batteriesXiong, Lixin / Hu, Junping / Yu, Sicheng et al. | 2019
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Density functional theory prediction of Mg3N2 as a high-performance anode material for Li-ion batteriesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07398hXiong, Lixin / Hu, Junping / Yu, Sicheng et al. | 2019
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Single-particle correlation study: chemical interface damping induced by biotinylated proteins with sulfur in plasmonic gold nanorodsElectronic supplementary information (ESI) available: Additional experimental details and results. See DOI: 10.1039/c9cp01049aMoon, Seong Woo / Ha, Ji Won et al. | 2019
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Single-particle correlation study: chemical interface damping induced by biotinylated proteins with sulfur in plasmonic gold nanorodsMoon, Seong Woo / Ha, Ji Won et al. | 2019
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Formation of homochiral helical nanostructures in diblock copolymers under the confinement of nanoporesYang, Tao / Xue, Haiyan / Cao, Ruifang et al. | 2019
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Strain-induced indirect-to-direct bandgap transition in an np-type LaAlO3/SrTiO3(110) superlatticeWang, L. / Pan, W. / Hu, W. X. et al. | 2019
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An accurate measurement of the dipole orientation in various organic semiconductor films using photoluminescence exciton decay analysisKo, Ik Jang / Lee, Hyuna / Park, Jin Hwan et al. | 2019
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Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,±6Almeida, Nuno M. S. / Pawłowski, Filip / Ortiz, Joseph Vincent et al. | 2019
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Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0, ±6Electronic supplementary information (ESI) available: Fig. S1 depicts the active orbitals. Optimal geometries and harmonic vibrational frequencies, are listed in Tables S1–S6. P3+ electron binding energies are given in Tables S7–S14. Table S15 lists adiabatic electron binding energies and Table S16 lists absolute energies for all optimal C2v and C1 structures. See DOI: 10.1039/c8cp07420hAlmeida, Nuno M. S. / Pawłowski, Filip / Ortiz, Joseph Vincent et al. | 2019
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Electronic and structural features of octa-coordinated yttrium–ammonia complexes: the first neutral solvated electron precursor with eight ligands and three outer electronsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07663dAlmeida, Nuno M. S. / Miliordos, Evangelos et al. | 2019
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Electronic and structural features of octa-coordinated yttrium–ammonia complexes: the first neutral solvated electron precursor with eight ligands and three outer electronsAlmeida, Nuno M. S. / Miliordos, Evangelo et al. | 2019
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Magnetically induced current density in triple-layered beryllium–boron clustersElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00541bĐorđević, Slađana / Radenković, Slavko et al. | 2019
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Magnetically induced current density in triple-layered beryllium–boron clustersĐorđević, Slađana / Radenković, Slavko et al. | 2019
- 7115
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Tuning cavitation and crazing in polymer nanocomposite glasses containing bimodal grafted nanoparticles at the nanoparticle/polymer interfaceShi, Rui / Qian, Hu-Jun / Lu, Zhong-Yuan et al. | 2019
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Polymer-assisted drug sequestration from plasma protein by a surfactant with curtailed denaturing capacityMora, Aruna K. / Basu, Arghyadeep / Kalel, Rahul et al. | 2019
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Polymer-assisted drug sequestration from plasma protein by a surfactant with curtailed denaturing capacityElectronic supplementary information (ESI) available: Optimized structure of CCVJ, spectral deconvolution procedure, derivation of equation for binding and additional figures. See DOI: 10.1039/c8cp03576hMora, Aruna K. / BasuOn summer vacation from Jadavpur University, Kolkata 700 032, India., Arghyadeep / Kalel, Rahul et al. | 2019
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Low linear energy transfer radiolysis of supercritical water at 400 °C: in situ generation of ultrafast, transient, density-dependent “acid spikes”Patwary, Md Mohsin / Kanike, Vanaja / Sanguanmith, Sunuchakan et al. | 2019
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The study of rhenium pentacarbonyl complexes using single-atom chemistry in the gas phaseWang, Yang / Cao, Shiwei / Zhang, Jicai et al. | 2019
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Photophysical properties of structural isomers of homoleptic Ir-complexes derived from xylenyl-substituted N-heterocyclic carbene ligandsElectronic supplementary information (ESI) available: Emission spectra measured in various solvents, phosphorescence decay profiles of Ir-complexes, transient absorption spectra, frontier molecular orbitals, 1H-NMR spectra, and ESI mass spectra. See DOI: 10.1039/c9cp00553fYun, Bo-Sun / Kim, Jin-Hyoung / Kim, So-Yoen et al. | 2019
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Photophysical properties of structural isomers of homoleptic Ir-complexes derived from xylenyl-substituted N-heterocyclic carbene ligandsYun, Bo-Sun / Kim, Jin-Hyoung / Kim, So-Yoen et al. | 2019
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Tuning the work function of the silicene/4 × 4 Ag(111) surfaceTaylor, Patrick D. / Osborne, Dale A. / Tawfik, Sherif Abdulkader et al. | 2019
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Tuning the work function of the silicene/4 × 4 Ag(111) surfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00424fTaylorP. D. T. and D. A. O. contributed equally to this work., Patrick D. / Osborne, Dale A. / Tawfik, Sherif Abdulkader et al. | 2019
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Highly fluorescent triazolopyridine–thiophene D–A–D oligomers for efficient pH sensing both in solution and in the solid stateJian, Nannan / Qu, Kai / Gu, Hua et al. | 2019
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Highly fluorescent triazolopyridine–thiophene D–A–D oligomers for efficient pH sensing both in solution and in the solid stateElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00672aJian, Nannan / Qu, Kai / Gu, Hua et al. | 2019
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Oxygen surface exchange properties and surface segregation behavior of nanostructured La0.6Sr0.4Co0.2Fe0.8O3−δ thin film cathodesElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00606kDevelos-Bagarinao, K. / De Vero, J. / Kishimoto, H. et al. | 2019
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Oxygen surface exchange properties and surface segregation behavior of nanostructured La0.6Sr0.4Co0.2Fe0.8O3−δ thin film cathodesDevelos-Bagarinao, K. / De Vero, J. / Kishimoto, H. et al. | 2019
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Quantum state-to-state study for (H−(D−),HD) collisions on two potential energy surfacesHe, Xiaohu / Li, Wenliang / Meng, Huiyan et al. | 2019
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Quantum state-to-state study for (H−(D−), HD) collisions on two potential energy surfacesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07824fHe, Xiaohu / Li, Wenliang / Meng, Huiyan et al. | 2019
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Direct conversion of carbon nanofibers into diamond nanofibers using nanosecond pulsed laser annealingBhaumik, Anagh / Narayan, Jagdish et al. | 2019
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Inside back cover| 2019
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Back cover| 2019