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
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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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The application of the surface energy based solubility parameter theory for the rational design of polymer-functionalized MWCNTsQuijano Velasco, Pablo / Porfyrakis, Kyriako / Grobert, Nicole et al. | 2019
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The application of the surface energy based solubility parameter theory for the rational design of polymer-functionalized MWCNTsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07411aQuijano Velasco, Pablo / Porfyrakis, Kyriakos / Grobert, Nicole et al. | 2019
- 5335
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Hydrogen adsorption on transition metal carbides: a DFT studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05975fSilveri, Fabrizio / Quesne, Matthew G. / Roldan, Alberto et al. | 2019
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Hydrogen adsorption on transition metal carbides: a DFT studySilveri, Fabrizio / Quesne, Matthew G. / Roldan, Alberto et al. | 2019
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Femtosecond electronic relaxation and real-time vibrational dynamics in 2′-hydroxychalconeYamakita, Yoshihiro / Yokoyama, Nanae / Xue, Bing et al. | 2019
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Femtosecond electronic relaxation and real-time vibrational dynamics in 2′-hydroxychalconeElectronic supplementary information (ESI) available: Calculated geometries, energies and normal modes at crucial points, recorded Raman spectra of 2′HC and formalisms for obtaining two-photon absorption cross-sections and molar absorption coefficients of transient species. See DOI: 10.1039/c8cp06405aYamakita, Yoshihiro / Yokoyama, Nanae / Xue, Bing et al. | 2019
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Insights into the reaction mechanism of n-hexane dehydroaromatization to benzene over gallium embedded HZSM-5: effect of H2 incorporated on active sitesThivasasith, Anawat / Maihom, Thana / Pengpanich, Sitthiphong et al. | 2019
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Insights into the reaction mechanism of n-hexane dehydroaromatization to benzene over gallium embedded HZSM-5: effect of H2 incorporated on active sitesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05864dThivasasith, Anawat / Maihom, Thana / Pengpanich, Sitthiphong et al. | 2019
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Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H2O/Pt(111) interfaceSchweitzer, Benjamin / Steinmann, Stephan N. / Michel, Carine et al. | 2019
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Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H2O/Pt(111) interfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06331aSchweitzer, Benjamin / Steinmann, Stephan N. / Michel, Carine et al. | 2019
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On the formation and the isomer specific detection of methylacetylene (CH3CCH), propene (CH3CHCH2), cyclopropane (c-C3H6), vinylacetylene (CH2CHCCH), and 1,3-butadiene (CH2CHCHCH2) from interstellar methane ice analoguesAbplanalp, Matthew J. / Góbi, Sándor / Kaiser, Ralf I. et al. | 2019
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On the formation and the isomer specific detection of methylacetylene (CH3CCH), propene (CH3CHCH2), cyclopropane (c-C3H6), vinylacetylene (CH2CHCCH), and 1, 3-butadiene (CH2CHCHCH2) from interstellar methane ice analoguesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp03921fAbplanalp, Matthew J. / GóbiCurrent address: CQC, Department of Chemistry, University of Coimbra, 3000-535, Coimbra, Portugal., Sándor / Kaiser, Ralf I. et al. | 2019
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Interface Schottky barrier in Hf2NT2/MSSe (T = F, O, OH; M = Mo, W) heterostructuresElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00028cJing, Tao / Liang, Dongmei / Hao, Jinxin et al. | 2019
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Interface Schottky barrier in Hf2NT2/MSSe (T = F, O, OH; M = Mo, W) heterostructuresJing, Tao / Liang, Dongmei / Hao, Jinxin et al. | 2019
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Electrochemical flow cell enabling operando probing of electrocatalyst surfaces by X-ray spectroscopy and diffractionElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07423bFarmandThese authors contributed equally to this work., Maryam / Landers, Alan T. / Lin, John C. et al. | 2019
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Electrochemical flow cell enabling operando probing of electrocatalyst surfaces by X-ray spectroscopy and diffractionFarmand, Maryam / Landers, Alan T. / Lin, John C. et al. | 2019
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Charge carrier recombination dynamics in a bi-cationic perovskite solar cellElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07461eZhao, Jia-Shang / WangPresent address: Beijing National Laboratory for Condensed Matter Physics, CAS Key Laboratory of Soft Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China., Hao-Yi / YuPresent address: School of Materials Engineering, Xi'an Aeronautical University, Xi'an 710077, China., Man et al. | 2019
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Charge carrier recombination dynamics in a bi-cationic perovskite solar cellZhao, Jia-Shang / Wang, Hao-Yi / Yu, Man et al. | 2019
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Characterization of LiCoO2 nanoparticle suspensions by single collision eventsElectronic supplementary information (ESI) available: Detailed experimental section, nanoparticle characterisation, and supporting results. See DOI: 10.1039/c9cp00199aRano, Simon / Laberty-Robert, Christel / Ngo, Kieu et al. | 2019
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Characterization of LiCoO2 nanoparticle suspensions by single collision eventsRano, Simon / Laberty-Robert, Christel / Ngo, Kieu et al. | 2019
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Electronic and magnetic properties of CoPc and FePc molecules on graphene: the substrate, defect, and hydrogen adsorption effectsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07091aWang, Yu / Li, Xiaoguang / Yang, Jinlong et al. | 2019
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Electronic and magnetic properties of CoPc and FePc molecules on graphene: the substrate, defect, and hydrogen adsorption effectsWang, Yu / Li, Xiaoguang / Yang, Jinlong et al. | 2019
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Experimental and theoretical elucidation of catalytic pathways in TiO2-initiated prebiotic polymerizationElectronic supplementary information (ESI) available: Distribution of the N–C distances in RMD simulations, RMD-NEB details and MEP profiles and RMD desorption dynamics distance plots. See DOI: 10.1039/c9cp00167kBarcaro, Giovanni / Sementa, Luca / Carravetta, Vincenzo et al. | 2019
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Experimental and theoretical elucidation of catalytic pathways in TiO2-initiated prebiotic polymerizationBarcaro, Giovanni / Sementa, Luca / Carravetta, Vincenzo et al. | 2019
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Deep core photoionization of iodine in CH3I and CF3I molecules: how deep down does the chemical shift reach?Boudjemia, Nacer / Jänkälä, Kari / Gejo, Tatsuo et al. | 2019
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Shape-selective synthesis of nanoceria for degradation of paraoxon as a chemical warfare simulantElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00179dTrenque, Isabelle / MagnanoContributed equally to the experiment., Greta Camilla / Bolzinger, Marie Alexandrine et al. | 2019
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Shape-selective synthesis of nanoceria for degradation of paraoxon as a chemical warfare simulantTrenque, Isabelle / Magnano, Greta Camilla / Bolzinger, Marie Alexandrine et al. | 2019
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Novel superconducting structures of BH2 under high pressureYang, Wen-Hua / Lu, Wen-Cai / Li, Shan-Dong et al. | 2019
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Novel superconducting structures of BH2 under high pressureElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00310jYang, Wen-Hua / Lu, Wen-Cai / Li, Shan-Dong et al. | 2019
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Tritium trapping and migration mechanisms in Li2O: a first-principles studyXiang, Xin / Zhang, Guikai / Yang, Feilong et al. | 2019
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Double graphitic-N doping for enhanced catalytic oxidation activity of carbocatalystsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07317aHou, Meiling / Zhang, Xin / Yuan, Shandong et al. | 2019
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Double graphitic-N doping for enhanced catalytic oxidation activity of carbocatalystsHou, Meiling / Zhang, Xin / Yuan, Shandong et al. | 2019
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Reductive reactions via excess Li in mixture electrolytes of Li ion batteries: an ab initio molecular dynamics studyChoi, Woon Ih / Park, Min Sik / Shim, Youngseon et al. | 2019
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Reductive reactions via excess Li in mixture electrolytes of Li ion batteries: an ab initio molecular dynamics studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp04907fChoi, Woon Ih / Park, Min Sik / Shim, Youngseon et al. | 2019
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Investigating coordination flexibility of glycerophosphodiesterase (GpdQ) through interactions with mono-, di-, and triphosphoester (NPP, BNPP, GPE, and paraoxon) substratesElectronic supplementary information (ESI) available: Fig. S1–S4 and Tables S1–S3. See DOI: 10.1039/c8cp07031hSharma, Gaurav / Hu, Qiaoyu / Jayasinghe-Arachchige, Vindi M. et al. | 2019
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Investigating coordination flexibility of glycerophosphodiesterase (GpdQ) through interactions with mono-, di-, and triphosphoester (NPP, BNPP, GPE, and paraoxon) substratesSharma, Gaurav / Hu, Qiaoyu / Jayasinghe-Arachchige, Vindi M. et al. | 2019
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An experimental study of indene pyrolysis with synchrotron vacuum ultraviolet photoionization mass spectrometryElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07285jJin, Hanfeng / Yang, Jiuzhong / Xing, Lili et al. | 2019
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An experimental study of indene pyrolysis with synchrotron vacuum ultraviolet photoionization mass spectrometryJin, Hanfeng / Yang, Jiuzhong / Xing, Lili et al. | 2019
- 5521
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Theoretical predication of the high hydrogen evolution catalytic activity for the cubic and tetragonal SnP systemsElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00618dLiu, Jingwei / Yu, Guangtao / Zhang, Ran et al. | 2019
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Theoretical predication of the high hydrogen evolution catalytic activity for the cubic and tetragonal SnP systemsLiu, Jingwei / Yu, Guangtao / Zhang, Ran et al. | 2019
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Oxidative addition of carbon dioxide into mesoionicsMathieu, Simon / Trinquier, George et al. | 2019
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Oxidative addition of carbon dioxide into mesoionicsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07321jMathieu, Simon / Trinquier, Georges et al. | 2019
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Strong influence of weak hydrogen bonding on actinide–phosphonate complexation: accurate predictions from DFT followed by experimental validationChandrasekar, Aditi / Ghanty, Tapan K. / Brahmmananda Rao, C. V. S. et al. | 2019
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Strong influence of weak hydrogen bonding on actinide–phosphonate complexation: accurate predictions from DFT followed by experimental validationElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00479cChandrasekar, Aditi / Ghanty, Tapan K. / Brahmmananda Rao, C. V. S. et al. | 2019
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Membrane pore formation and ion selectivity of the Ebola virus delta peptideElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07323fPokhrel, Rudramani / Pavadai, Elumalai / Gerstman, Bernard S. et al. | 2019
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Membrane pore formation and ion selectivity of the Ebola virus delta peptidePokhrel, Rudramani / Pavadai, Elumalai / Gerstman, Bernard S. et al. | 2019
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Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctionsElectronic supplementary information (ESI) available: Additional information on optimized structures, RAS-level converged natural orbitals, calculated absorption energies with TD-KST, PT2//SCF and/or RAS-(CI)SCF, and additional MCD spectra plots. See DOI: 10.1039/c8cp07849aHeitY. H. and D.-C. S. contributed equally to this work., Yonaton N. / Sergentu, Dumitru-Claudiu / Autschbach, Jochen et al. | 2019
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Equilibrium structures of the tetramezine diastereomers and their ratio: joint analysis of gas phase electron diffraction, quantum chemistry, and spectroscopic dataKhaikin, Leonid S. / Kochikov, Igor V. / Rykov, Anatoliy N. et al. | 2019
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Equilibrium structures of the tetramezine diastereomers and their ratio: joint analysis of gas phase electron diffraction, quantum chemistry, and spectroscopic dataElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07607cKhaikin, Leonid S. / Kochikov, Igor V. / Rykov, Anatoliy N. et al. | 2019
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Modeling of type IV and V sigmoidal adsorption isothermsButtersack, Christoph et al. | 2019
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Modeling of type IV and V sigmoidal adsorption isothermsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07751gButtersack, Christoph et al. | 2019
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Tunable electronic properties of an Sb/InSe van der Waals heterostructure by electric field effectsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07407kZhangThese two authors equally contributed to this work., Zhihui / Zhang, Yan / Xie, Zifeng et al. | 2019
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Tunable electronic properties of an Sb/InSe van der Waals heterostructure by electric field effectsZhang, Zhihui / Zhang, Yan / Xie, Zifeng et al. | 2019
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Position-, disorder-, and salt-dependent diffusion in binding-coupled-folding of intrinsically disordered proteinsChu, Xiakun / Wang, Jin et al. | 2019
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Position-, disorder-, and salt-dependent diffusion in binding-coupled-folding of intrinsically disordered proteinsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06803hChu, Xiakun / Wang, Jin et al. | 2019
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Temperature and isomeric effects in nanoclustersGrigoryan, Valeri G. / Springborg, Michael et al. | 2019
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Ice Ih vs. ice III along the homogeneous nucleation lineEspinosa, Jorge R. / Diez, Angel L. / Vega, Carlo et al. | 2019
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Capturing a dynamically interacting inhibitor by paramagnetic NMR spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00416eSrbContributed equally to the manuscript., Pavel / Svoboda, Michal / Benda, Ladislav et al. | 2019
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Capturing a dynamically interacting inhibitor by paramagnetic NMR spectroscopySrb, Pavel / Svoboda, Michal / Benda, Ladislav et al. | 2019
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Plasmon-induced charge separation at the interface between ITO nanoparticles and TiO2 under near-infrared irradiationLee, Seung Hyuk / Nishi, Hiroyasu / Tatsuma, Tetsu et al. | 2019
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Plasmon-induced charge separation at the interface between ITO nanoparticles and TiO2 under near-infrared irradiationElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07578fLee, Seung Hyuk / Nishi, Hiroyasu / Tatsuma, Tetsu et al. | 2019
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Phonon transport and thermoelectric properties of semiconducting Bi2Te2X (X = S, Se, Te) monolayersRashid, Zahid / Nissimagoudar, Arun S. / Li, Wu et al. | 2019
- 5689
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Oxygen-functionalized TlTe buckled honeycomb from first-principles studyLu, Qing / Wen, Yi-Ming / Zeng, Zhao-Yi et al. | 2019
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Oxygen-functionalized TlTe buckled honeycomb from first-principles studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07246aLu, Qing / Wen, Yi-Ming / Zeng, Zhao-Yi et al. | 2019
- 5695
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Fluorescence enhancement induced by quadratic electric-field effects on singlet exciton dynamics in poly(3-hexylthiophene) dispersed in poly(methyl methacrylate)Electronic supplementary information (ESI) available: Details of E-A and E-PL spectroscopy and time-resolved E-PL measurements. See DOI: 10.1039/c8cp07801gIimori, Toshifumi / Awasthi, Kamlesh / Chiou, Chin-Shiun et al. | 2019
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Fluorescence enhancement induced by quadratic electric-field effects on singlet exciton dynamics in poly(3-hexylthiophene) dispersed in poly(methyl methacrylate)Iimori, Toshifumi / Awasthi, Kamlesh / Chiou, Chin-Shiun et al. | 2019
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Building intermixed donor–acceptor architectures for water-processable organic photovoltaicsMarks, Melissa / Holmes, Natalie P. / Sharma, Anirudh et al. | 2019
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Building intermixed donor–acceptor architectures for water-processable organic photovoltaicsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07137cMarks, Melissa / Holmes, Natalie P. / Sharma, Anirudh et al. | 2019
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Micromechanical exfoliation of graphene on the atomistic scaleSinclair, Robert C. / Suter, James L. / Coveney, Peter V. et al. | 2019
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Micromechanical exfoliation of graphene on the atomistic scaleRCS, JLS and PVC conceived and designed the project. RCS performed the molecular dynamics simulations and subsequent analysis. All authors contributed to discussions, and RCS and PVC wrote the paper.Electronic supplementary information (ESI) available: The accompanying document 'Letter_RCS_SI.pdf'. This includes additional details of the simulations undertaken. We provide two videos that show typical examples of exfoliation with PMMA and PDMS. The videos show the same simulations as the snapshots in Fig. 4. See DOI: 10.1039/c8cp07796gSinclair, Robert C. / Suter, James L. / Coveney, Peter V. et al. | 2019
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Diffusion- and reaction-limited cluster aggregation revisitedJungblut, Swetlana / Joswig, Jan-Ole / Eychmüller, Alexander et al. | 2019
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Diffusion- and reaction-limited cluster aggregation revisitedElectronic supplementary information (ESI) available: Demonstrates that the local structure of the aggregates is independent of the volume fraction of particles initially present in the system. See DOI: 10.1039/c9cp00549hJungblut, Swetlana / Joswig, Jan-Ole / Eychmüller, Alexander et al. | 2019
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Impact of Y3+-ions on the structure and phase behavior of phospholipid model membranesBornemann, Steffen / Herzog, Mariu / Winter, Roland et al. | 2019
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Ab initio calculations and reduced density gradient analyses of the structure and energetics of hydrated calcium fluoride and calcium carbonateElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06353bSáenz-Tavera, Isabel del Carmen / Rosas-García, Victor M. et al. | 2019
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Ab initio calculations and reduced density gradient analyses of the structure and energetics of hydrated calcium fluoride and calcium carbonateSáenz-Tavera, Isabel del Carmen / Rosas-García, Victor M. et al. | 2019
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Deuterium isotope effect in fluorescence of gaseous oxazine dyesKusinski, Matthew / Nagesh, Jayashree / Gladkikh, Margarita et al. | 2019
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Deuterium isotope effect in fluorescence of gaseous oxazine dyesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05731aCo-first author.Kusinski, Matthew / NageshCurrent address: Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, Karnataka, India., Jayashree / Gladkikh, Margarita et al. | 2019
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Drift mechanism of the metal nanowires formation in liquid heliumStovbun, S. V. / Skoblin, A. A. et al. | 2019
- 5780
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Understanding the role of water in the aggregation of poly(N,N-dimethylaminoethyl methacrylate) in aqueous solution using temperature-dependent near-infrared spectroscopyWang, Li / Zhu, Xuewei / Cai, Wensheng et al. | 2019
- 5790
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One key issue in characterization of organic solar cells with solution processed interfacial layersGao, Jinhua / An, Qiaoshi / Zhang, Miao et al. | 2019
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One key issue in characterization of organic solar cells with solution processed interfacial layersElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00181fGao, Jinhua / An, Qiaoshi / Zhang, Miao et al. | 2019
- 5796
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Cations brought together by hydrogen bonds: the protonated pyridine–boronic acid dimer explainedElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07542eIribarren, Íñigo / Montero-Campillo, M. Merced / Alkorta, Ibon et al. | 2019
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Cations brought together by hydrogen bonds: the protonated pyridine–boronic acid dimer explainedIribarren, Íñigo / Montero-Campillo, M. Merced / Alkorta, Ibon et al. | 2019
- 5803
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Magneto-Seebeck effect in Co2FeAl/MgO/Co2FeAl: first-principles calculationsLi, Jingyu / Zhang, Guangbiao / Peng, Chengxiao et al. | 2019
- 5813
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Shear heating, flow, and friction of confined molecular fluids at high pressureElectronic supplementary information (ESI) available: Atomic mass density profiles, average fluid density, additional temperature profiles, and additional flow profiles. See DOI: 10.1039/c8cp07436dEwenThese authors contributed equally to this work., James P. / Gao, Hongyu / Müser, Martin H. et al. | 2019
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Shear heating, flow, and friction of confined molecular fluids at high pressureEwen, James P. / Gao, Hongyu / Müser, Martin H. et al. | 2019
- 5824
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Predictable spectroscopic properties of type-II ZnTe/CdSe nanocrystals and electron/hole quenchingLong, Tongqing / Cao, Jun / Jiang, Zhong-Jie et al. | 2019
- 5824
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Predictable spectroscopic properties of type-II ZnTe/CdSe nanocrystals and electron/hole quenchingElectronic supplementary information (ESI) available: Chemicals; calculations for wavefunctions and conduction/valence band edge energies; absorption spectra of bare ZnTe cores of 3.42 nm and ZnTe/CdSe NCs with various shell thicknesses; photoluminescence spectra of the ZnTe/CdSe NCs of various shell thicknesses on a 3.42 nm core; TEM images of the ZnTe NCs of a 3.42 nm core and the ZnTe/CdSe NCs with a 1.75 nm shell. Size distribution histogram of the ZnTe NCs and the ZnTe/CdSe NCs. Schematic illustration of the charge transfer band absorption. See DOI: 10.1039/c9cp00026gLong, Tongqing / Cao, Jun / Jiang, Zhong-Jie et al. | 2019
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Application of an inverse-design method to optimizing porphyrins in dye-sensitized solar cellsElectronic supplementary information (ESI) available: Data set and substitutes pool. See DOI: 10.1039/c8cp07722cFan, Chencheng / Springborg, Michael / Feng, Yaqing et al. | 2019
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Application of an inverse-design method to optimizing porphyrins in dye-sensitized solar cellsFan, Chencheng / Springborg, Michael / Feng, Yaqing et al. | 2019
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Inside back cover| 2019
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Back cover| 2019