Theoretical study of the substituent effect controlling the radiative and non-radiative decay processes of platinum(ii) complexes (English)
- New search for: Shen, Wei
- New search for: Zhang, Wenting
- New search for: Zhu, Chaoyuan
- New search for: Shen, Wei
- New search for: Zhang, Wenting
- New search for: Zhu, Chaoyuan
In:
Physical Chemistry Chemical Physics
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19
, 34
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23532-23540
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2017
- Article (Journal) / Electronic Resource
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Title:Theoretical study of the substituent effect controlling the radiative and non-radiative decay processes of platinum(ii) complexes
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Contributors:
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Published in:Physical Chemistry Chemical Physics ; 19, 34 ; 23532-23540
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Publisher:
- New search for: The Royal Society of Chemistry
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Publication date:2017-08-30
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Size:9 pages
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 19, Issue 34
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 22600
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Inside front cover| 2017
- 227
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Mediated water electrolysis in biphasic systemsElectronic supplementary information (ESI) available: Details of experimental methods, images of the H-cell prototype, cyclic voltammetry and gas chromatography data. See DOI: 10.1039/c7cp04601dScanlon, Micheál D et al. | 2017
- 23060
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Gradient-free determination of isoelectric points of proteins on chipŁapińska, Urszula / Saar, Kadi L. / Yates, Emma V. / Herling, Therese W. / Müller, Thoma / Challa, Pavan K. / Dobson, Christopher M. / Knowles, Tuomas P. J. et al. | 2017
- 237
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Role of intrinsic hydrogen bonds in the assembly of perylene imide derivatives in solution and at the liquid-solid interfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04928eGuo, Zongxia et al. | 2017
- 22601
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Contents list| 2017
- 2267
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Different natures of surface electronic transitions of carbon nanoparticlesElectronic supplementary information (ESI) available: Details of the IR spectra and photoluminescence properties of the CDs as well as their sensing features towards metals are included. See DOI: 10.1039/c7cp04548dSciortino, A et al. | 2017
- 2281
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Computational evaluation of aluminophosphate zeotypes for CO2/N2 separationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03841kFischer, Michael et al. | 2017
- 22860
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Towards completing the cyclopropenylidene cycle: rovibrational analysis of cyclic N3+, CNN, HCNN+, and CNC−Fortenberry, Ryan C. / Lee, Timothy J. / Huang, Xinchuan et al. | 2017
- 22870
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A first principles study of p-type defects in LaCrO3Dabaghmanesh, Samira / Sarmadian, Nasrin / Neyts, Erik C. / Partoens, Bart et al. | 2017
- 2295
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Identifying the charge generation dynamics in Cs+-based triple cation mixed perovskite solar cellsElectronic supplementary information (ESI) available: Line traces data for KPFM and CFM together with EIS results and X-ray diffratogram. See DOI: 10.1039/c7cp03760kSalado, Manuel et al. | 2017
- 2315
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Transport properties and ionicity of phosphonium ionic liquidsElectronic supplementary information (ESI) available: Experimental setup, detailed pulse sequence and parameters, further information about calibration and raw data processing. Experimental data for specific conductivity, molar conductivity, self-diffusion coefficients and densities together with the fit results. Detailed protocols for the synthesis of all compounds and the corresponding NMR spectra. See DOI: 10.1039/c7cp04552bPhilippi, F et al. | 2017
- 2316
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Statistical thermodynamics unveils the dissolution mechanism of cellobioseElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04647bNicol, Thomas W. J et al. | 2017
- 2324
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A soluble star-shaped silsesquioxane-cored polymer-towards novel stabilization of pH-dependent high internal phase emulsionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03325gXing, Yuxiu et al. | 2017
- 23204
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Unexpected formation of scheelite-structured Ca1−xCdxWO4 (0 ≤ x ≤ 1) continuous solid solutions with tunable photoluminescent and electronic propertiesWang, Yunjian / Wu, Changjiang / Geng, Lei / Chen, Shifu et al. | 2017
- 2326
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Origin of attraction in p-benzoquinone complexes with benzene and p-hydroquinoneElectronic supplementary information (ESI) available: Geometry optimizations of the complexes. Estimation procedure of the MP2 and CCSD(T) level interaction energies for the complexes at the basis set limit. See DOI: 10.1039/c7cp03712kTsuzuki, Seiji et al. | 2017
- 23280
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Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surfaceLi, Jun / Xie, Changjian / Guo, Hua et al. | 2017
- 2332
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Spectroscopic insight into molecular fluctuations and phase stability of nematic composites containing gold nanoparticles or carbon nanotubesElectronic supplementary information (ESI) available: Detailed discussion of molecular relaxation modes in nematic liquid crystals; chemical structures and composition of LC host and NP1; literature review on the role of NP size and surface functionalization. See DOI: 10.1039/c7cp02943hBourg, Mathias et al. | 2017
- 2334
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Evaluation of mapping schemes for systematic coarse graining of higher alkanesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03926cDallavalle, Marco et al. | 2017
- 23309
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Does increasing pressure always accelerate the condensed material decay initiated through bimolecular reactions? A case of the thermal decomposition of TKX-50 at high pressuresLu, Zhipeng / Zeng, Qun / Xue, Xianggui / Zhang, Zengming / Nie, Fude / Zhang, Chaoyang et al. | 2017
- 2343
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Coherent electronic and nuclear dynamics in a rhodamine heterodimer-DNA supramolecular complexElectronic supplementary information (ESI) available: Additional experimental data and computational details. See DOI: 10.1039/c7cp01334eCipolloni, M et al. | 2017
- 2352
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Beryllium-based fluorenes as efficient anion spongesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03664gMontero-Campillo, M. Merced et al. | 2017
- 2355
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Modelling pH and potential in dynamic structures of the water/Pt(111) interface on the atomic scaleElectronic supplementary information (ESI) available: Simulated adsorption isotherms, structure renderings and structure averages at constant number of particles. See DOI: 10.1039/c7cp03576dHansen, Martin Hangaard et al. | 2017
- 2368
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Effect of the solvation state of electron in dissociative electron attachment reaction in aqueous solutionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03997bWang, Furong et al. | 2017
- 23078
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Comparative photophysics and ultrafast dynamics of dimethylaminochalcone and a structurally rigid derivative: experimental identification of TICT coordinateGhosh, Rajib / Manna, Biswajit et al. | 2017
- 2385
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Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theoryElectronic supplementary information (ESI) available: Full description of the implemented algorithm, results of the functional benchmark, and reaction rate constants. See DOI: 10.1039/c7cp03722hMeisner, Jan et al. | 2017
- 22599
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Front cover| 2017
- 22627
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Two coexisting liquid phases in switchable ionic liquidsYao, Juan / Lao, David B. / Sui, Xiao / Zhou, Yufan / Nune, Satish K. / Ma, Xiang / Troy, Tyler P. / Ahmed, Musa / Zhu, Zihua / Heldebrant, David J. et al. | 2017
- 22627
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Two coexisting liquid phases in switchable ionic liquidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03754fYao, Juan et al. | 2017
- 22633
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Electroluminescence of [Ru(bpy)3]2+ at gold and silver screen-printed electrodes followed by real-time spectroelectrochemistryMartín-Yerga, Daniel / Pérez-Junquera, Alejandro / Hernández-Santos, David / Fanjul-Bolado, Pablo et al. | 2017
- 22633
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Electroluminescence of [Ru(bpy)3]2+ at gold and silver screen-printed electrodes followed by real-time spectroelectrochemistryElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04568aMartín-Yerga, Daniel et al. | 2017
- 22638
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Stabilization of ultra-small [Ag2]2+ and [Agm]n+ nano-clusters through negatively charged tetrahedrons in oxyfluoride glass networks: To largely enhance the luminescence quantum yieldsMa, Ronghua / Zhao, Junjie / Chen, Xiaotong / Qiao, Xvsheng / Fan, Xianping / Du, Jincheng / Zhang, Xianghua et al. | 2017
- 22638
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Stabilization of ultra-small [Ag2]2+ and [Agm]n+ nano-clusters through negatively charged tetrahedrons in oxyfluoride glass networks: To largely enhance the luminescence quantum yieldsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02531aMa, Ronghua et al. | 2017
- 22646
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Elucidating the mechanism of MgB2 initial hydrogenation via a combined experimental-theoretical studyElectronic supplementary information (ESI) available: Depth sensitivity of our spectroscopic methods; XRD patterns; additional FTIR spectra; simulated XAS and electronic DOS; kinetic model information. See DOI: 10.1039/c7cp03709kRay, Keith G et al. | 2017
- 22646
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Elucidating the mechanism of MgB2 initial hydrogenation via a combined experimental–theoretical studyRay, Keith G. / Klebanoff, Leonard E. / Lee, Jonathan R. I. / Stavila, Vitalie / Heo, Tae Wook / Shea, Patrick / Baker, Alexander A. / Kang, Shinyoung / Bagge-Hansen, Michael / Liu, Yi-Sheng et al. | 2017
- 22659
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Surface configuration and wettability of nickel(oxy)hydroxides: a first-principles investigationEslamibidgoli, Mohammad Javad / Groß, Axel / Eikerling, Michael et al. | 2017
- 22670
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Different natures of surface electronic transitions of carbon nanoparticlesSciortino, A. / Cayuela, A. / Soriano, M. L. / Gelardi, F. M. / Cannas, M. / Valcárcel, M. / Messina, F. et al. | 2017
- 22678
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Computational design of pH-switchable control agents for nitroxide mediated polymerizationGryn’ova, Ganna / Smith, Leesa M. / Coote, Michelle L. et al. | 2017
- 22678
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Computational design of pH-switchable control agents for nitroxide mediated polymerizationElectronic supplementary information (ESI) available: Detailed computational and experimental data. See DOI: 10.1039/c7cp04337fGryn'ova, Ganna et al. | 2017
- 22684
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Extending charge separation lifetime and distance in patterned dye-sensitized SnO2–TiO2 μm-thin filmsSaavedra Becerril, Valeria / Sundin, Elin / Mapar, Mokhtar / Abrahamsson, Maria et al. | 2017
- 22684
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Extending charge separation lifetime and distance in patterned dye-sensitized SnO2-TiO2mm-thin filmsSaavedraBecerril, V. / Sundin, E. / Mapar, M. / Abrahamsson, M. et al. | 2017
- 22691
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Indirect dynamics in SN2@N: insight into the influence of central atomsLiu, Xu / Zhao, Chenyang / Yang, Li / Zhang, Jiaxu / Sun, Rui et al. | 2017
- 22691
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Indirect dynamics in SN2@N: insight into the influence of central atomsElectronic supplementary information (ESI) available: Relative contributions of various mechanisms and atomistic snapshots illustrating the dominant direct stripping event for the proton transfer reaction at 40 kcal mol−1 collision energy. Product energy partitioning and velocity scattering angle distributions for the F− + NH2Cl → NH2F + Cl− SN2 reaction. See DOI: 10.1039/c7cp04199cLiu, Xu et al. | 2017
- 22700
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Mediated water electrolysis in biphasic systemsScanlon, Micheál D. / Peljo, Pekka / Rivier, Lucie / Vrubel, Heron / Girault, Hubert H. et al. | 2017
- 22711
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Photoelectron spectroscopy of isolated luciferin and infraluciferin anions in vacuo: competing photodetachment, photofragmentation and internal conversionWoodhouse, Joanne L. / Assmann, Mariana / Parkes, Michael A. / Grounds, Helen / Pacman, Steven J. / Anderson, James C. / Worth, Graham A. / Fielding, Helen H. et al. | 2017
- 22721
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Silica nanoparticle monolayers on a macroion modified surface: formation mechanism and stabilityMorga, M et al. | 2017
- 22733
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Structural, optical and phonon properties of formate-based MOF phosphors with ethylammonium cationsElectronic supplementary information (ESI) available: X-ray crystallographic information files (CIF) for the crystal structures of EtAYEu, EtAYbEr and EtAYYbEr. Fig. S1: DSC trace for EtAYEu. Tables S1-S2: the correlation diagram showing the factor group analysis for the studied crystals, and Raman and IR frequencies together with the proposed assignments for the studied compounds. CCDC 1556097, 1556098 and 1556102. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp04005aPtak, M et al. | 2017
- 22733
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Structural, optical and phonon properties of formate-based MOF phosphors with ethylammonium cationsPtak, M. / Pasińska, K. / Głuchowski, P. / Łukowiak, A. / Ciupa, A. et al. | 2017
- 22743
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Unveiling anomalous CO2-to-N2 selectivity of graphene oxideLee, Ji Hoon / Lee, Hyeon Jeong / Choi, Jang Wook et al. | 2017
- 22743
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Unveiling anomalous CO2-to-N2 selectivity of graphene oxideElectronic supplementary information (ESI) available: Information regarding powder XRD spectra, XPS spectra, SEM images, additional CO2/N2 isotherms, isosteric heats of adsorption, and Langmuir fitting results. See DOI: 10.1039/c7cp04318jLee, Ji Hoon et al. | 2017
- 22749
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Non-covalent interactions in anisole–(CO2)n (n = 1, 2) complexesBecucci, Maurizio / Mazzoni, Federico / Pietraperzia, Giangaetano / Řezáč, Jan / Natchigallová, Dana / Hobza, Pavel et al. | 2017
- 22759
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A structural study on the excimer state of an isolated benzene dimer using infrared spectroscopy in the skeletal vibration regionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03480fMiyazaki, Mitsuhiko et al. | 2017
- 22759
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A structural study on the excimer state of an isolated benzene dimer using infrared spectroscopy in the skeletal vibration regionMiyazaki, Mitsuhiko / Fujii, Masaaki et al. | 2017
- 22777
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Kinetic fragility and structure of lithium borophosphate glasses analysed by 1D/2D NMRMuñoz-Senovilla, Laura / Tricot, Gregory / Muñoz, Francisco et al. | 2017
- 22785
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Ultrafast excited-state relaxation of a binuclear Ag(i) phosphine complex in gas phase and solutionKruppa, S. V. / Bäppler, F. / Klopper, W. / Walg, S. P. / Thiel, W. R. / Diller, R. / Riehn, C. et al. | 2017
- 22801
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Computational evaluation of aluminophosphate zeotypes for CO2/N2 separationFischer, Michael et al. | 2017
- 22813
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The sensitivity of folding free energy landscapes of trpzips to mutations in the hydrophobic coreGupta, Madhulika / Khatua, Prabir / Chakravarty, Charusita / Bandyopadhyay, Sanjoy et al. | 2017
- 22813
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The sensitivity of folding free energy landscapes of trpzips to mutations in the hydrophobic coreElectronic supplementary information (ESI) available: Details of equilibrium and convergence of REMD simulations, ensemble average values of different structural order metrics and free energy contours of Ramachandran angles in the different attractive basins of the three trpzips. See DOI: 10.1039/c7cp03825aGupta, Madhulika et al. | 2017
- 22826
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Critical universality and asymmetry of ionic solution {iodobenzene + 1-decyl-3-methyl-imidazolium bis(trifluorosulfonyl)imide}Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03807kTao, Xiaoyi et al. | 2017
- 22826
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Critical universality and asymmetry of ionic solution {iodobenzene + 1-decyl-3-methyl-imidazolium bis(trifluorosulfonyl)imide}Tao, Xiaoyi / Yin, Tianxiang / Shen, Weiguo et al. | 2017
- 22836
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Nonlinear imaging microscopy for assessing structural and photochemical modifications upon laser removal of dammar varnish on photosensitive substratesOujja, M. / Psilodimitrakopoulos, S. / Carrasco, E. / Sanz, M. / Philippidis, A. / Selimis, A. / Pouli, P. / Filippidis, G. / Castillejo, M. et al. | 2017
- 22844
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Evolution of the linear band dispersion of monolayer and bilayer germanene on Cu(111)Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03597gLi, Fengping et al. | 2017
- 22844
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Evolution of the linear band dispersion of monolayer and bilayer germanene on Cu(111)Li, Fengping / Wei, Wei / Lv, Xingshuai / Huang, Baibiao / Dai, Ying et al. | 2017
- 22852
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Mechanistic investigations of the 2-coumaranone chemiluminescenceSchramm, Stefan / Navizet, Isabelle / Prasad Karothu, Durga / Oesau, Pascal / Bensmann, Veronika / Weiss, Dieter / Beckert, Rainer / Naumov, Panče et al. | 2017
- 22852
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Mechanistic investigations of the 2-coumaranone chemiluminescenceElectronic supplementary information (ESI) available. CCDC 1519439. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp03425cSchramm, Stefan et al. | 2017
- 22877
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Evidence for coherent mixing of excited and charge-transfer states in the major plant light-harvesting antenna, LHCIIRamanan, Charusheela / Ferretti, Marco / van Roon, Henny / Novoderezhkin, Vladimir I. / van Grondelle, Rienk et al. | 2017
- 22877
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Evidence for coherent mixing of excited and charge-transfer states in the major plant light-harvesting antenna, LHCIIElectronic supplementary information (ESI) available: Preparation of LHCII trimer samples, additional real total 2D spectra, decay-associated spectra, and 2DFT maps, and tables comparing FFT frequencies found in this study with literature values of vibrational frequencies. See DOI: 10.1039/c7cp03038jRamanan, Charusheela et al. | 2017
- 22887
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Hysteresis and bonding reconstruction in the pressure-induced B3–B1 phase transition of 3C-SiCSalvadó, Miguel A. / Franco, R. / Pertierra, Pilar / Ouahrani, T. / Recio, J. M. et al. | 2017
- 22895
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Radical-driven processes within a peptidic sequence of type I collagen upon single-photon ionisation in the gas phaseSchwob, Luca / Lalande, Mathieu / Egorov, Dmitrii / Rangama, Jimmy / Hoekstra, Ronnie / Vizcaino, Violaine / Schlathölter, Thoma / Poully, Jean-Christophe et al. | 2017
- 22905
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Identifying the charge generation dynamics in Cs+-based triple cation mixed perovskite solar cellsSalado, Manuel / Kokal, Ramesh K. / Calio, Laura / Kazim, Samrana / Deepa, Melepurath / Ahmad, Shahzada et al. | 2017
- 22915
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Redox titration of gold and platinum surface oxides at porous microelectrodesHaensch, Mareike / Behnken, Julian / Balboa, Lui / Dyck, Alexander / Wittstock, Gunther et al. | 2017
- 22915
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Redox titration of gold and platinum surface oxides at porous microelectrodesElectronic supplementary information (ESI) available: Details of digital simulation including a COMSOL report, SEM of NPG, CVs on Pt/C and NPG in H2SO4 and phosphate buffer and SI-SECM data of carbon black. See DOI: 10.1039/c7cp04589aHaensch, Mareike et al. | 2017
- 22926
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Cold atom–atom–ion three-body recombination of 4He–4He–X− (X = H or D)Wang, Bin-Bin / Han, Yong-Chang / Gao, Wei / Cong, Shu-Lin et al. | 2017
- 22934
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Folic acid supramolecular ionogelsRanjan, Rahul / Rawat, Kamla / Bohidar, H. B. et al. | 2017
- 22946
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Short bent-core molecules: X-ray, polarization, dielectricity, texture and electro-optics investigationsTorgova, S. / Sreenilayam, S. P. / Panarin, Yu. P. / Francescangeli, O. / Vita, F. / Vij, J. K. / Pozhidaev, E. / Minchenko, M. / Ferrero, C. / Strigazzi, A. et al. | 2017
- 22957
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The carotenoid pathway: what is important for excitation quenching in plant antenna complexes?Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03535gFox, Kieran F et al. | 2017
- 22957
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The carotenoid pathway: what is important for excitation quenching in plant antenna complexes?Fox, Kieran F. / Balevičius, Vytauta / Chmeliov, Jevgenij / Valkunas, Leona / Ruban, Alexander V. / Duffy, Christopher D. P. et al. | 2017
- 22969
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Induced polarization restricts the conformational distribution of a light-harvesting molecular triad in the ground stateStarovoytov, Oleg N. / Zhang, Pengzhi / Cieplak, Piotr / Cheung, Margaret S. et al. | 2017
- 22981
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Ultrasonication-enhanced gelation properties of a versatile amphiphilic formamidine-based gelator exhibiting both organogelation and hydrogelation abilitiesBachl, Jürgen / Sampedro, Diego / Mayr, Judith / Díaz Díaz, David et al. | 2017
- 22981
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Ultrasonication-enhanced gelation properties of a versatile amphiphilic formamidine-based gelator exhibiting both organogelation and hydrogelation abilitiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03529bBachl, Jürgen et al. | 2017
- 22995
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Novel multiple phosphorescence in nanostructured zinc oxide and calculations of correlated colour temperatureDas, Sagnik / Ghorai, Uttam Kumar / Dey, Rajib / Ghosh, Chandan Kumar / Pal, Mrinal et al. | 2017
- 23007
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Role of intrinsic hydrogen bonds in the assembly of perylene imide derivatives in solution and at the liquid–solid interfaceGuo, Zongxia / Wang, Kun / Yu, Ping / Zhang, Shengyue / Sun, Kai / Li, Zhibo et al. | 2017
- 23015
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Transport properties and ionicity of phosphonium ionic liquidsPhilippi, F. / Rauber, D. / Zapp, J. / Hempelmann, R. et al. | 2017
- 23024
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A soluble star-shaped silsesquioxane-cored polymer—towards novel stabilization of pH-dependent high internal phase emulsionsXing, Yuxiu / Peng, Jun / Xu, Kai / Gao, Shuxi / Gui, Xuefeng / Liang, Shengyuan / Sun, Longfeng / Chen, Mingcai et al. | 2017
- 23034
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Evaluation of mapping schemes for systematic coarse graining of higher alkanesDallavalle, Marco / van der Vegt, Nico F. A. et al. | 2017
- 23043
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Coherent electronic and nuclear dynamics in a rhodamine heterodimer–DNA supramolecular complexCipolloni, M. / Fresch, B. / Occhiuto, I. / Rukin, P. / Komarova, K. G. / Cecconello, A. / Willner, I. / Levine, R. D. / Remacle, F. / Collini, E. et al. | 2017
- 23052
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Beryllium-based fluorenes as efficient anion spongesMontero-Campillo, M. Merced / Corral, Iné / Mó, Otilia / Yáñez, Manuel / Alkorta, Ibon / Elguero, José et al. | 2017
- 23068
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Effect of the solvation state of electron in dissociative electron attachment reaction in aqueous solutionsWang, Furong / Archirel, Pierre / Muroya, Yusa / Yamashita, Shinichi / Pernot, Pascal / Yin, Chengying / El Omar, Abdel Karim / Schmidhammer, Uli / Teuler, Jean-Marie / Mostafavi, Mehran et al. | 2017
- 23085
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Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theoryMeisner, Jan / Markmeyer, Max N. / Bohner, Matthias U. / Kästner, Johanne et al. | 2017
- 23095
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A modeling study of methane hydrate decomposition in contact with the external surface of zeolitesSmirnov, Konstantin S. et al. | 2017
- 23106
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Statistical thermodynamics unveils the dissolution mechanism of cellobioseNicol, Thomas W. J. / Isobe, Noriyuki / Clark, James H. / Shimizu, Seishi et al. | 2017
- 23113
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CO2 electroreduction performance of a single transition metal atom supported on porphyrin-like graphene: a computational studyWang, Zhongxu / Zhao, Jingxiang / Cai, Qinghai et al. | 2017
- 23113
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CO2 electroreduction performance of a single transition metal atom supported on porphyrin-like graphene: a computational studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04299jWang, Zhongxu et al. | 2017
- 23122
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On the mobility of carriers at semi-coherent oxide heterointerfacesDholabhai, Pratik P. / Martínez, Enrique / Brown, Nicholas T. / Uberuaga, Blas Pedro et al. | 2017
- 23131
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Dark excitons and tunable optical gap in graphene nanodotsZhang, Yingjie / Sheng, Weidong / Li, Yang et al. | 2017
- 23138
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Criticality of the phase transition on stage two in a lattice-gas model of a graphite anode in a lithium-ion batteryGavilán Arriazu, E. M. / López de Mishima, B. A. / Oviedo, O. A. / Leiva, E. P. M. / Pinto, O. A. et al. | 2017
- 23146
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Helium-3 gas self-diffusion in a nematically ordered aerogel at low temperatures: enhanced role of adsorptionKuzmin, Vyacheslav / Safiullin, Kajum / Stanislavovas, Andrey / Tagirov, Murat et al. | 2017
- 23154
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Excess charge driven dissociative hydrogen adsorption on Ti2O4−Song, Xiaowei / Fagiani, Matias R. / Debnath, Sreekanta / Gao, Min / Maeda, Satoshi / Taketsugu, Tetsuya / Gewinner, Sandy / Schöllkopf, Wieland / Asmis, Knut R. / Lyalin, Andrey et al. | 2017
- 23154
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Excess charge driven dissociative hydrogen adsorption on Ti2O4−Electronic supplementary information (ESI) available: TOF mass spectrum, minimum-energy structures, evolution of the orbital energies and calculated harmonic vibrational frequencies. See DOI: 10.1039/c7cp03798hSong, Xiaowei et al. | 2017
- 23162
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Photophysical characterization and time-resolved spectroscopy of a anthradithiophene dimer: exploring the role of conformation in singlet fissionElectronic supplementary information (ESI) available. CCDC 1554121 and 1554122. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp03774kDean, Jacob C et al. | 2017
- 23162
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Photophysical characterization and time-resolved spectroscopy of a anthradithiophene dimer: exploring the role of conformation in singlet fissionDean, Jacob C. / Zhang, Ruomeng / Hallani, Rawad K. / Pensack, Ryan D. / Sanders, Samuel N. / Oblinsky, Daniel G. / Parkin, Sean R. / Campos, Luis M. / Anthony, John E. / Scholes, Gregory D. et al. | 2017
- 23176
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Reactions between microhydrated superoxide anions and formic acidElectronic supplementary information (ESI) available: The ESI contains additional data and discussion regarding double collisions, occurrences of isobaric overlap in recorded mass spectra, as well as structural and energetic data from the quantum chemical computations and a kinetic analysis of the energy profile given in Fig. 3. See DOI: 10.1039/c7cp03820hRyding, Mauritz Johan et al. | 2017
- 23176
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Reactions between microhydrated superoxide anions and formic acidRyding, Mauritz Johan / Fernández, Israel / Uggerud, Einar et al. | 2017
- 23187
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Deciphering the photosensitization mechanisms of hypericin towards biological membranesElectronic supplementary information (ESI) available: Benchmark of different functionals, comparisons of the force field and Wigner sampling, singlet-triplet energy difference with different functionals, representative snapshots of HYP insertion into the lipid membrane. See DOI: 10.1039/c7cp03723fGattuso, Hugo et al. | 2017
- 23187
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Deciphering the photosensitization mechanisms of hypericin towards biological membranesGattuso, Hugo / Marazzi, Marco / Dehez, Françoi / Monari, Antonio et al. | 2017
- 23194
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Probing the microscopic structural organization of neat ionic liquids (ILs) and ionic liquid-based gels through resonance energy transfer (RET) studiesMajhi, Debashi / Sarkar, Moloy et al. | 2017
- 23204
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Unexpected formation of scheelite-structured Ca1-xCdxWO4 (0 x<= 1) continuous solid solutions with tunable photoluminescent and electronic propertiesWang, Y. / Wu, C. / Geng, L. / Chen, S. et al. | 2017
- 23213
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Double-ring tubular (B2O2)n clusters (n = 6-42) rolled up from the most stable BO double-chain ribbon in boron monoxidesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04889kTian, Wen-Juan et al. | 2017
- 23213
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Double-ring tubular (B2O2)n clusters (n = 6–42) rolled up from the most stable BO double-chain ribbon in boron monoxidesTian, Wen-Juan / Tian, Xin-Xin / Mu, Yue-Wen / Lu, Hai-Gang / Li, Si-Dian et al. | 2017
- 23218
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On the bulk transport process and its impact on the electrode behavior of mixed conducting electrodes for SOFCsLi, Wenyuan / Guan, Bo / Yang, Tao / Zhang, Nan / Zhang, Xinxin / Liu, Xingbo et al. | 2017
- 23229
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SHI induced surface re-organization of non-amorphisable nanodimensional fluoride thin filmsKumar, Manvendra / Pandey, Ratnesh K. / Rajput, Parasmani / Khan, Saif A. / Singh, Udai B. / Avasthi, Devesh K. / Pandey, Avinash C. et al. | 2017
- 23239
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Making sense of the past: hyperstability of ancestral thioredoxins explained by free energy simulationsCortés Cabrera, Álvaro / Sánchez-Murcia, Pedro A. / Gago, Federico et al. | 2017
- 23239
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Making sense of the past: hyperstability of ancestral thioredoxins explained by free energy simulationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03659kCortés Cabrera, Álvaro et al. | 2017
- 23247
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Exceptional thermoelectric performance of a "star-like" SnSe nanotube with ultra-low thermal conductivity and a high power factorElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04508eLin, Chensheng et al. | 2017
- 23247
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Exceptional thermoelectric performance of a “star-like” SnSe nanotube with ultra-low thermal conductivity and a high power factorLin, Chensheng / Cheng, Wendan / Guo, Zhengxiao / Chai, Guoliang / Zhang, Hao et al. | 2017
- 23254
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Guidelines and diagnostics for charge carrier tuning in thiophene-based wiresGryn'ova, Ganna / Ollitrault, Pauline J. / Corminboeuf, Clémence et al. | 2017
- 23254
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Guidelines and diagnostics for charge carrier tuning in thiophene-based wiresElectronic supplementary information (ESI) available: Full description of the computational procedures, and a complete set of results including the simulated transmission spectra and optimized geometries in the form of Gaussian archive entries. See DOI: 10.1039/c7cp04295gGryn'ova, Ganna et al. | 2017
- 23260
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Origin of attraction in p-benzoquinone complexes with benzene and p-hydroquinoneTsuzuki, Seiji / Uchimaru, Tadafumi / Ono, Taizo et al. | 2017
- 23268
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Carbon encapsulated nanoscale iron/iron-carbide/graphite particles for EMI shielding and microwave absorptionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03175kKumar, Rajeev et al. | 2017
- 23268
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Carbon encapsulated nanoscale iron/iron-carbide/graphite particles for EMI shielding and microwave absorptionKumar, Rajeev / Choudhary, Harish Kumar / Pawar, Shital Patangrao / Bose, Suryasarathi / Sahoo, Balaram et al. | 2017
- 23289
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Solvent effects on the excited-state double proton transfer mechanism in the 7-azaindole dimer: a TDDFT study with the polarizable continuum modelYu, Xue-fang / Yamazaki, Shohei / Taketsugu, Tetsuya et al. | 2017
- 23302
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Spectroscopic insight into molecular fluctuations and phase stability of nematic composites containing gold nanoparticles or carbon nanotubesBourg, Mathia / Urbanski, Martin et al. | 2017
- 23318
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The effect of Fe on the structure and electrical conductivity of sodium borosilicate glassesCiżman, A. / Rysiakiewicz-Pasek, E. / Krupiński, M. / Konon, M. / Antropova, T. / Marszałek, M. et al. | 2017
- 23325
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Anionic fructose-related conformational and positional isomers assigned through PES experiments and DFT calculationsElectronic supplementary information (ESI) available: Low lying isomers of fructose−, (fructose-H)−, (fructose-OH)−, and (fructose-H2O)− as well as their corresponding neutrals. See DOI: 10.1039/c7cp03492jZeng, Zhen et al. | 2017
- 23325
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Anionic fructose-related conformational and positional isomers assigned through PES experiments and DFT calculationsZeng, Zhen / Bernstein, Elliot R. et al. | 2017
- 23345
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Kinetics of the BrO + HO2 reaction over the temperature range T = 246–314 KWard, Michael K. M. / Rowley, David M. et al. | 2017
- 23357
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How does graphene grow on complex 3D morphologies?Chin, H. T. / Shih, C. H. / Hsieh, Y. P. / Ting, C. C. / Aoh, J. N. / Hofmann, M. et al. | 2017
- 23357
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How does graphene grow on complex 3D morphologies?Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03207bChin, H. T et al. | 2017
- 23362
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Ergothioneine and related histidine derivatives in the gas phase: tautomer structures determined by IRMPD spectroscopy and theoryPeckelsen, Katrin / Martens, Jonathan / Czympiel, Lisa / Oomens, Jo / Berden, Giel / Gründemann, Dirk / Meijer, Anthony J. H. M. / Schäfer, Mathia et al. | 2017
- 23362
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Ergothioneine and related histidine derivatives in the gas phase: tautomer structures determined by IRMPD spectroscopy and theoryElectronic supplementary information (ESI) available: Additional tandem MS spectra, tables with the band origins of the computed molecular ion structures and coordinates of the ion structures identified by theory. See DOI: 10.1039/c7cp03843gPeckelsen, Katrin et al. | 2017
- 23373
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Change in optoelectronic properties of ExBox+4 on functionalization and guest encapsulationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02433aChakraborty, Debdutta et al. | 2017
- 23373
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Change in optoelectronic properties of ExBox+4 on functionalization and guest encapsulationChakraborty, Debdutta / Das, Ranjita / Chattaraj, Pratim Kumar et al. | 2017
- 23386
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Photo-switching of a non-ionic azobenzene amphiphile in Langmuir and Langmuir–Blodgett filmsPiosik, Emilia / Kotkowiak, Michał / Korbecka, Izabela / Galewski, Zbigniew / Martyński, Tomasz et al. | 2017
- 23386
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Photo-switching of a non-ionic azobenzene amphiphile in Langmuir and Langmuir-Blodgett filmsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03514dPiosik, Emilia et al. | 2017
- 23397
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Critical adsorption of periodic and random polyampholytes onto charged surfacesCaetano, Daniel L. Z. / de Carvalho, Sidney J. / Metzler, Ralf / Cherstvy, Andrey G. et al. | 2017
- 23397
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Critical adsorption of periodic and random polyampholytes onto charged surfacesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04040gCaetano, Daniel L. Z et al. | 2017
- 23414
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Analyzing the dependence of oxygen incorporation current density on overpotential and oxygen partial pressure in mixed conducting oxide electrodesGuan, Zixuan et al. | 2017
- 23425
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Magnetism and spin entropy in Ru doped Na0.5CoO2Assadi, M. H. N. / Katayama-Yoshida, H. et al. | 2017
- 23431
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Modeling the sensing characteristics of chemi-resistive thin film semi-conducting gas sensorsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04241hGhosh, Abhishek et al. | 2017
- 23431
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Modeling the sensing characteristics of chemi-resistive thin film semi-conducting gas sensorsGhosh, Abhishek / Majumder, S. B. et al. | 2017
- 23444
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Novel benzodithiophene-based polymer acceptors for efficient organic solar cellsWang, Yan-Ling / Li, Quan-Song / Li, Ze-Sheng et al. | 2017
- 23444
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Novel benzodithiophene-based polymer acceptors for efficient organic solar cellsElectronic supplementary information (ESI) available: Computational details about Marcus rate parameters; summary of optimized bond parameters of the oligomers; HOMO and LUMO energies, and HOMO-LUMO gaps; 3D models of two adjacent fragments of T1-T5; spectral properties of monomers and dimers. See DOI: 10.1039/c7cp04372dWang, Yan-Ling et al. | 2017
- 23454
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How do ligands influence the quantum yields of cyclometalated platinum(ii) complexes, a theoretical research studyYang, Baozhu / Huang, Shuang / Wang, Jianhao et al. | 2017
- 23461
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Nanoporous amorphous Ge–Si alloys – unraveling the physics behind ion beam induced morphogenesisLehnert, Fritz / Mayr, Stefan G. et al. | 2017
- 23471
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Determinants of the efficiency of photon upconversion by triplet–triplet annihilation in the solid state: zinc porphyrin derivatives in PVARautela, Ranjana / Joshi, Neeraj K. / Novakovic, Sacha / Wong, Wallace W. H. / White, Jonathan M. / Ghiggino, Kenneth P. / Paige, Matthew F. / Steer, Ronald P. et al. | 2017
- 23471
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Determinants of the efficiency of photon upconversion by triplet-triplet annihilation in the solid state: zinc porphyrin derivatives in PVAElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04746kRautela, Ranjana et al. | 2017
- 23483
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Long-range Li ion diffusion in NASICON-type Li1.5Al0.5Ge1.5(PO4)3 (LAGP) studied by 7Li pulsed-gradient spin-echo NMRHayamizu, Kikuko / Seki, Shiro et al. | 2017
- 23483
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Long-range Li ion diffusion in NASICON-type Li1.5Al0.5Ge1.5(PO4)3 (LAGP) studied by 7Li pulsed-gradient spin-echo NMRElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03647gHayamizu, Kikuko et al. | 2017
- 23492
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Anisotropic carrier mobility in buckled two-dimensional GaNElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04117aTong, Lijia et al. | 2017
- 23492
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Anisotropic carrier mobility in buckled two-dimensional GaNTong, Lijia / He, Junjie / Yang, Min / Chen, Zheng / Zhang, Jing / Lu, Yanli / Zhao, Ziyuan et al. | 2017
- 23497
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First principles study of oxygen molecule interaction with the graphitic active sites of a boron-doped pyrolyzed Fe–N–C catalystFajrial, Apresio K. / Saputro, Adhitya G. / Agusta, Mohammad K. / Rusydi, Febdian / Nugraha, / Dipojono, Hermawan K. et al. | 2017
- 23505
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Modelling pH and potential in dynamic structures of the water/Pt(111) interface on the atomic scaleHansen, Martin Hangaard / Nilsson, Ander / Rossmeisl, Jan et al. | 2017
- 23515
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Quantitative correlation of the effects of crystallinity and additives on nanomorphology and solar cell performance of isoindigo-based copolymersChang, Chun-Yu / Huang, Yu-Ching / Tsao, Cheng-Si / Chen, Chien-An / Su, Chun-Jen / Su, Wei-Fang et al. | 2017
- 23515
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Quantitative correlation of the effects of crystallinity and additives on nanomorphology and solar cell performance of isoindigo-based copolymersElectronic supplementary information (ESI) available: 2D GIWAXS patterns of pure polymer films and the device performances with unsuitable host solvent. See DOI: 10.1039/c7cp04238hChang, Chun-Yu et al. | 2017
- 23524
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Spin–orbit interaction and Renner–Teller effect in HCCCCH+ studied by high-resolution photoelectron spectroscopyJacovella, U. / Merkt, F. et al. | 2017
- 23532
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Theoretical study of the substituent effect controlling the radiative and non-radiative decay processes of platinum(ii) complexesShen, Wei / Zhang, Wenting / Zhu, Chaoyuan et al. | 2017
- 23541
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Inside back cover| 2017
- 23542
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Back cover| 2017
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Photoelectron spectroscopy of isolated luciferin and infraluciferin anions in vacuo: competing photodetachment, photofragmentation and internal conversionElectronic supplementary information (ESI) available: Photoelectron images, mass spectra, more complete sets of ionisation potentials and vertical excitation energies, optimised geometries. See DOI: 10.1039/c7cp04815gWoodhouse, Joanne L et al. | 2017
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Ultrafast excited-state relaxation of a binuclear Ag(i) phosphine complex in gas phase and solutionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04128dKruppa, S. V et al. | 2017
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Induced polarization restricts the conformational distribution of a light-harvesting molecular triad in the ground stateElectronic supplementary information (ESI) available: Computational details of the partial charge assignment on the triad and its components. See DOI: 10.1039/c7cp03177gStarovoytov, Oleg N et al. | 2017
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How do ligands influence the quantum yields of cyclometalated platinum(ii) complexes, a theoretical research studyElectronic supplementary information (ESI) available: The optimized structures of S0, S1, T1, 3MC, TS, and MECP have been shown in the supporting information together with the Cartesian coordinates. The compositions of platinum in frontier molecular orbitals on S0 and T1 states. The spin density distributions of T1 and the frontier molecular orbitals of S0. The first 10 singlet excited states of complexes 1-4 computed by TDDFT/PCM (CH2Cl2) at the optimized triplet excited state structure. See DOI: 10.1039/c7cp02710aYang, Baozhu et al. | 2017
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A modeling study of methane hydrate decomposition in contact with the external surface of zeolitesElectronic supplementary information (ESI) available. Initial and final configurations in molecular dynamics runs, characteristics of methane adsorbed on silicalite-1 and of bulk methane hydrate, water density in the system at 150 K. See DOI: 10.1039/c7cp01985hSmirnov, Konstantin S et al. | 2017
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Theoretical study of the substituent effect controlling the radiative and non-radiative decay processes of platinum(ii) complexesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04376gShen, Wei et al. | 2017
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Nanoporous amorphous Ge-Si alloys - unraveling the physics behind ion beam induced morphogenesisElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04855fLehnert, Fritz et al. | 2017
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Solvent effects on the excited-state double proton transfer mechanism in the 7-azaindole dimer: a TDDFT study with the polarizable continuum modelElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04942kYu, Xue-fang et al. | 2017
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Extending charge separation lifetime and distance in patterned dye-sensitized SnO2-TiO2 μm-thin filmsElectronic supplementary information (ESI) available: Detailed experimental procedures, complementary spectroscopic data and description of estimation of density of injected electrons. See DOI: 10.1039/c7cp04486kSaavedra Becerril, Valeria et al. | 2017
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Probing the microscopic structural organization of neat ionic liquids (ILs) and ionic liquid-based gels through resonance energy transfer (RET) studiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04728bMajhi, Debashis et al. | 2017
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First principles study of oxygen molecule interaction with the graphitic active sites of a boron-doped pyrolyzed Fe-N-C catalystElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02390aFajrial, Apresio K et al. | 2017