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
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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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Density-based descriptors and exciton analyses for visualizing and understanding the electronic structure of excited statesMewes, Stefanie A. / Dreuw, Andrea et al. | 2019
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Density-based descriptors and exciton analyses for visualizing and understanding the electronic structure of excited statesElectronic supplementary information (ESI) available: Electron–hole correlation plots for first five singlet excited states of para-nitrodimethylaniline. Definitions of excited-state descriptors of Etienne et al. and Maschietto et al. Raw data of Fig. 4, 7, 8 and 11. All optimized molecular geometries. See DOI: 10.1039/c8cp07191hMewes, Stefanie A. / Dreuw, Andreas et al. | 2019
- 2857
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High-resolution rotational Raman spectroscopy of benzeneLee, Jong Chan / Lee, Dong Eun / Schultz, Thoma et al. | 2019
- 2861
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High hydrogen evolution activity and suppressed H2O2 production on Pt-skin/PtFe alloy nanocatalysts for proton exchange membrane water electrolysisElectronic supplementary information (ESI) available: Experimental details and supplementary figures. See DOI: 10.1039/c8cp06825aShi, Guoyu / Yano, Hiroshi / Tryk, Donald A. et al. | 2019
- 2861
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High hydrogen evolution activity and suppressed H2O2 production on Pt-skin/PtFe alloy nanocatalysts for proton exchange membrane water electrolysisShi, Guoyu / Yano, Hiroshi / Tryk, Donald A. et al. | 2019
- 2866
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Surfactant-enhanced heterogeneity of the aqueous interface drives water extraction into organic solventsServis, Michael J. / Clark, Aurora E. et al. | 2019
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Surfactant-enhanced heterogeneity of the aqueous interface drives water extraction into organic solventsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06450dServis, Michael J. / Clark, Aurora E. et al. | 2019
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Water induces the same crown shapes as Li+ or Na+ in 15-crown-5 ether: a broadband rotational studyLópez, Juan C. / Pérez, Cristóbal / Blanco, Susana et al. | 2019
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Water induces the same crown shapes as Li+ or Na+ in 15-crown-5 ether: a broadband rotational studyElectronic supplementary information (ESI) available: Rotational constants of all the observed species; figures and results of ab initio calculations on 15C5 and its complexes with water; results from Kraitchman analysis, and line list of the experimental transitions. See DOI: 10.1039/c8cp05552aLópez, Juan C. / Pérez, Cristóbal / Blanco, Susana et al. | 2019
- 2882
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Increased stability of nitroxide radicals in ionic liquids: more than a viscosity effectWylie, Luke / Seeger, Zoe L. / Hancock, Amber N. et al. | 2019
- 2882
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Increased stability of nitroxide radicals in ionic liquids: more than a viscosity effectElectronic supplementary information (ESI) available: Experimental EPR spectra, interaction energies, partial atomic charges, bond distances. See DOI: 10.1039/c8cp04854aWylie, Luke / Seeger, Zoe L. / Hancock, Amber N. et al. | 2019
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Ionization dynamics of a phenylenediamine derivative in solutions as revealed by femtosecond simultaneous and stepwise two-photon excitationKoga, Masafumi / Yoneda, Yusuke / Sotome, Hikaru et al. | 2019
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Ionization dynamics of a phenylenediamine derivative in solutions as revealed by femtosecond simultaneous and stepwise two-photon excitationElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06530fKoga, Masafumi / Yoneda, Yusuke / Sotome, Hikaru et al. | 2019
- 2899
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Topologically nontrivial phase and tunable Rashba effect in half-oxidized bismutheneLiu, Ming-Yang / Chen, Qing-Yuan / Cao, Chao et al. | 2019
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Influence of microscopic precipitate structures on macroscopic pattern formation in reactive flows in a confined geometryBalog, Edina / Bittmann, Kevin / Schwarzenberger, Karin et al. | 2019
- 2919
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Multistage dynamics of Hg2+–DNA interactions: a single-molecule studyLiu, Kang-Tao / Ran, Shi-Yong et al. | 2019
- 2929
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Potential energy surface and rovibrational bound states of the H2–C3N− van der Waals complexElectronic supplementary information (ESI) available: Fortran subroutine that computes the H2–C3N− PES and also four tables: the long-range interaction formulae, the character table of the G4 group and the complete lists of the vibrational energy levels supported by the H2–C3N− PES for J = 0 and J = 1. See DOI: 10.1039/c8cp07727dLara-Moreno, Miguel / Stoecklin, Thierry / Halvick, Philippe et al. | 2019
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Potential energy surface and rovibrational bound states of the H2–C3N− van der Waals complexLara-Moreno, Miguel / Stoecklin, Thierry / Halvick, Philippe et al. | 2019
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The role of secondary interactions on the preferred conformers of the fenchone–ethanol complexLoru, Donatella / Peña, Isabel / Sanz, M. Eugenia et al. | 2019
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The role of secondary interactions on the preferred conformers of the fenchone–ethanol complexElectronic supplementary information (ESI) available: Binding energies, measured frequencies, experimental spectroscopic parameters of the single substituted 13C-ethanol conformers, substitution coordinates and potential energy barriers for the fenchone–ethanol complexes. See DOI: 10.1039/c8cp06970kLoruPresent address: Deutsches Elektronen-Synchrotron (DESY), Notkestraße 85, Geb. 25f/Office 354, D-22607 Hamburg., Donatella / PeñaPresent address: Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid, Spain., Isabel / Sanz, M. Eugenia et al. | 2019
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Gas-phase synthetic pathways to benzene and benzonitrile: a combined microwave and thermochemical investigationLee, Kin Long Kelvin / McGuire, Brett A. / McCarthy, Michael C. et al. | 2019
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The band structure and optical absorption of hematite (α-Fe2O3): a first-principles GW-BSE studyPiccinin, Simone et al. | 2019
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The band structure and optical absorption of hematite (α-Fe2O3): a first-principles GW-BSE studyElectronic supplementary information (ESI) available: Convergence tests of the parameters of the GW and BSE calculations; experimental measurements of the dielectric function. See DOI: 10.1039/c8cp07132bPiccinin, Simone et al. | 2019
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Towards direct enzyme wiring: a theoretical investigation of charge carrier transfer mechanisms between glucose oxidase and organic semiconductorsBagdžiūnas, Gintauta / Ramanavičius, Arūna et al. | 2019
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Towards direct enzyme wiring: a theoretical investigation of charge carrier transfer mechanisms between glucose oxidase and organic semiconductorsElectronic supplementary information (ESI) available: Orientation descriptors and coordinates of calculated systems are presented. See DOI: 10.1039/c8cp07233gBagdžiūnas, Gintautas / Ramanavičius, Arūnas et al. | 2019
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Ferromagnetic ligand holes in cobalt perovskite electrocatalysts as an essential factor for high activity towards oxygen evolutionZhang, Ling / Cheruvathur, Ajin / Biz, Chiara et al. | 2019
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A unique activation–promotion mechanism of the influenza B M2 proton channel uncovered by multiscale simulationsZhang, Yulai / Zhang, Hongxing / Zheng, Qingchuan et al. | 2019
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A unique activation–promotion mechanism of the influenza B M2 proton channel uncovered by multiscale simulationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00130aZhang, Yulai / Zhang, Hongxing / Zheng, Qingchuan et al. | 2019
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Effect of surface–bulk partitioning on the heterogeneous oxidation of aqueous saccharide aerosolsFan, Hanyu / Wenyika Masaya, Tadini / Goulay, Fabien et al. | 2019
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Effect of surface–bulk partitioning on the heterogeneous oxidation of aqueous saccharide aerosolsElectronic supplementary information (ESI) available: Chemical structure of the saccharides, particle size distribution, and surface weighted mean diameter as a function of OH exposure. See DOI: 10.1039/c8cp06785fFan, Hanyu / Wenyika Masaya, Tadini / Goulay, Fabien et al. | 2019
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Screened hybrid meta-GGA exchange–correlation functionals for extended systemsJana, Subrata / Samal, Prasanjit et al. | 2019
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Screened hybrid meta-GGA exchange–correlation functionals for extended systemsElectronic supplementary information (ESI) available: Fortran copies of the functional. See DOI: 10.1039/c8cp06715eJana, Subrata / Samal, Prasanjit et al. | 2019
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The structural determination and skeletal ring modes of tetrahydropyranElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06204hGruetPresent adress: Univ. Lille, CNRS, UMR 8523, Physique des Lasers, Atomes et Molécules, F-59000 Lille, France. E-mail: sebastien.gruet@univ-lille.fr, Sébastien / Pirali, Olivier / Steber, Amanda L. et al. | 2019
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The structural determination and skeletal ring modes of tetrahydropyranGruet, Sébastien / Pirali, Olivier / Steber, Amanda L. et al. | 2019
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Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06755dZhouBoth authors contributed equally., Yanan / Gao, Guoping / Li, Yan et al. | 2019
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Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical studyZhou, Yanan / Gao, Guoping / Li, Yan et al. | 2019
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Controllable switching between stable modes in a small network of pulse-coupled chemical oscillatorsElectronic supplementary information (ESI) available: Description of the algorithm written in the program LabView. See DOI: 10.1039/c8cp07374kSmelov, Pavel S. / Proskurkin, Ivan S. / Vanag, Vladimir K. et al. | 2019
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Controllable switching between stable modes in a small network of pulse-coupled chemical oscillatorsSmelov, Pavel S. / Proskurkin, Ivan S. / Vanag, Vladimir K. et al. | 2019
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Theoretical study on the charge transport properties of three series of dicyanomethylene quinoidal thiophene derivativesLin, Pan-Pan / Zhang, Shou-Feng / Zhang, Ning-Xi et al. | 2019
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Theoretical study on the charge transport properties of three series of dicyanomethylene quinoidal thiophene derivativesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06871bLin, Pan-Pan / Zhang, Shou-Feng / Zhang, Ning-Xi et al. | 2019
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Unraveling the effect of B-site antisite defects on the electronic and magnetic properties of the quadruple perovskite CaCu3Fe2Nb2O12Li, Hongping / Zhang, Quan / Zhu, Zhipeng et al. | 2019
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Unraveling the effect of B-site antisite defects on the electronic and magnetic properties of the quadruple perovskite CaCu3Fe2Nb2O12Electronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06395hLi, Hongping / Zhang, Quan / Zhu, Zhipeng et al. | 2019
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Functionalized core–shell Ag@TiO2 nanoparticles for enhanced Raman spectroscopy: a sensitive detection method for Cu(ii) ionsForato, Florian / Talebzadeh, Somayeh / Rousseau, Nicola et al. | 2019
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Functionalized core–shell Ag@TiO2 nanoparticles for enhanced Raman spectroscopy: a sensitive detection method for Cu(ii) ionsElectronic supplementary information (ESI) available: Synthesis of nanomaterials, sample preparation for Raman, UV-vis spectra of Ag@SiO2 and Ag@SiO2@bpy-PA and TEM images, Raman spectrum at 633 nm of Ag@TiO2@bpy-PA NPs at the millimolar and the micromolar concentration. See DOI: 10.1039/c8cp07504bForato, Florian / Talebzadeh, Somayeh / Rousseau, Nicolas et al. | 2019
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Density functional theory for the microscopic structure of nanoparticles at the liquid–liquid interfaceSokołowski, Stefan / Pizio, Orest et al. | 2019
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Visible photodissociation of the CO2 dimer cation: fast and slow dissociation dynamics in the excited stateElectronic supplementary information (ESI) available: Experimental apparatus (Fig. S1); a calculated structure of (CO2)2+ (Fig. S2); summary of the excited state calculation of the staggered (CO2)2+ (Table S1); PECs calculated with the SA-CASSCF(7, 4)/cc-pVTZ (Fig. S3); PECs obtained from the PESs in Fig. 5 (Fig. S4); a plot of molecular dynamics trajectories of (CO2)2+ dissociation (Fig. S5); diagrams of electronic configurations of (CO2)2+ for the staggered and side-by-side structures (Fig. S6); a plot of molecular dynamics trajectories of (CO2)2+ dissociation against time including nonadiabatic transition (Fig. S7). Four videos for the trajectories obtained from molecular dynamics simulations. See DOI: 10.1039/c8cp07068gNakashima, Yuji / Okutsu, Kenichi / Fujimoto, Keita et al. | 2019
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Visible photodissociation of the CO2 dimer cation: fast and slow dissociation dynamics in the excited stateNakashima, Yuji / Okutsu, Kenichi / Fujimoto, Keita et al. | 2019
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Dithiafulvene derivatized donor–acceptor norbornadienes with redshifted absorptionMansø, Mad / Kilde, Martin Drøhse / Singh, Sandeep Kumar et al. | 2019
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Dithiafulvene derivatized donor–acceptor norbornadienes with redshifted absorptionElectronic supplementary information (ESI) available: NMR spectra, switching studies, and calculation details. See DOI: 10.1039/c8cp07744dMansø, Mads / Kilde, Martin Drøhse / Singh, Sandeep Kumar et al. | 2019
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Excited state dynamics of aniline homoclustersMontero, Raúl / Lamas, Iker / León, Iker et al. | 2019
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Air-stable formamidinium/methylammonium mixed lead iodide perovskite integral microcrystals with low trap density and high photo-responsivityWu, Guangbao / Zhou, Jiyu / Meng, Rui et al. | 2019
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Air-stable formamidinium/methylammonium mixed lead iodide perovskite integral microcrystals with low trap density and high photo-responsivityElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07271jWu, Guangbao / Zhou, Jiyu / Meng, Rui et al. | 2019
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Inhomogeneous membrane receptor diffusion explained by a fractional heteroscedastic time series modelBalcerek, Michał / Loch-Olszewska, Hanna / Torreno-Pina, Juan A. et al. | 2019
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Inhomogeneous membrane receptor diffusion explained by a fractional heteroscedastic time series modelElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06781cBalcerek, Michał / Loch-Olszewska, Hanna / Torreno-Pina, Juan A. et al. | 2019
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Insights into the influence of the pore size and surface area of activated carbons on the energy storage of electric double layer capacitors with a new potentially universally applicable capacitor modelHeimböckel, Ruben / Hoffmann, Frank / Fröba, Michael et al. | 2019
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Insights into the influence of the pore size and surface area of activated carbons on the energy storage of electric double layer capacitors with a new potentially universally applicable capacitor modelElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06443aHeimböckel, Ruben / Hoffmann, Frank / Fröba, Michael et al. | 2019
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Surface faceting and compositional evolution of Pd@Au core–shell nanocrystals during in situ annealingElectronic supplementary information (ESI) available: Details of preparing Pd@Au nanoparticles, details of STEM characterization, details of atomic kinetic Monte Carlo simulation, Kirkendall voids (Fig. S1), original and final state of Pd@Au nanoparticle (Fig. S2), Pd@Au nanoparticle transformation without the impact of an electron beam (Fig. S3), variations of atom ratio during the experiment (Fig. S4), atomic HADDF-STEM image of AuPd alloy nanoparticle (Fig. S5). See DOI: 10.1039/c8cp07576jWu, Zhemin / Tang, Min / Li, Xiaoyan et al. | 2019
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Surface faceting and compositional evolution of Pd@Au core–shell nanocrystals during in situ annealingWu, Zhemin / Tang, Min / Li, Xiaoyan et al. | 2019
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Preparation of graphene bilayers on platinum by sequential chemical vapour depositionElectronic supplementary information (ESI) available: Intercalation of deposited Pt film; Moiré patterns of monolayer graphene on Pt(111); characterization of the bottom graphene layer in bilayer graphene domains; Moiré patterns of twisted bilayer graphene. See DOI: 10.1039/c8cp07569gHalle, Johannes / Mehler, Alexander / Néel, Nicolas et al. | 2019
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Preparation of graphene bilayers on platinum by sequential chemical vapour depositionHalle, Johanne / Mehler, Alexander / Néel, Nicola et al. | 2019
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Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying densityAcke, Guillaume / Van Damme, Sofie / Havenith, Remco W. A. et al. | 2019
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Effects of the long octyl chain on complex formation of nickel(ii) with dimethyl sulfoxide, methanol, and acetonitrile in ionic liquid of [C8mim][TFSA]Takamuku, Toshiyuki / Sakurai, Hiroyuki / Ogawa, Akira et al. | 2019
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Effects of the long octyl chain on complex formation of nickel(ii) with dimethyl sulfoxide, methanol, and acetonitrile in ionic liquid of [C8mim][TFSA]Electronic supplementary information (ESI) available: Overall stability constants, log βn for [Ni(ml)n] at 30.0, 35.0, 40.0, and 45.0 °C. See DOI: 10.1039/c8cp06345aTakamuku, Toshiyuki / Sakurai, Hiroyuki / Ogawa, Akira et al. | 2019
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Tuning the oscillatory dynamics of the Belousov–Zhabotinsky reaction using ruthenium nanoparticle decorated graphenePrasanna Kumar, D. Jaya / Verma, Sachin / Jasuja, Kabeer et al. | 2019
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Tuning the oscillatory dynamics of the Belousov–Zhabotinsky reaction using ruthenium nanoparticle decorated grapheneElectronic supplementary information (ESI) available: Movie 1. Movie for the BZ reaction (mp4). Movie 2. Movie for the BZ reaction with Ru–GO (mp4). Movie 3. Movie for the BZ reaction with Ru–rGO (mp4). Movie 4. Movie for the BZ reaction with Ru–graphene (mp4). See DOI: 10.1039/c8cp06766jPrasanna Kumar, D. Jaya / Verma, Sachin / Jasuja, Kabeer et al. | 2019
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Determination of band edges and their influences on photocatalytic reduction of nitrobenzene by bulk and exfoliated g-C3N4Electronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06855kChallagulla, Swapna / Payra, Soumitra / Chakraborty, Chanchal et al. | 2019
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Determination of band edges and their influences on photocatalytic reduction of nitrobenzene by bulk and exfoliated g-C3N4Challagulla, Swapna / Payra, Soumitra / Chakraborty, Chanchal et al. | 2019
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A balancing act of two electrons on a symmetric double-well barrier in a high frequency oscillating fieldRaj, Prashant / Pananghat, Balanarayan et al. | 2019
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Fine probing the effect of replacing [PF6]− with [PF3(C2F5)3]− on the local structure and nanoscale organization of [bmim]+-based ionic liquids using MD simulationElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07829gEbrahimi, Soraya / Kowsari, Mohammad H. et al. | 2019
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Fine probing the effect of replacing [PF6]− with [PF3(C2F5)3]− on the local structure and nanoscale organization of [bmim]+-based ionic liquids using MD simulationEbrahimi, Soraya / Kowsari, Mohammad H. et al. | 2019
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Isotope effect on hydrogen bond symmetrization in hydrogen and deuterium fluoride crystals by molecular dynamics simulationDammak, Hichem / Brieuc, Fabien / Geneste, Grégory et al. | 2019
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Dicyanovinyl substituted push–pull chromophores: effects of central C&z.dbd;C/phenyl spacers, crystal structures and application in hydrazine sensingZhang, Yuecheng / Yuan, Longfei / Jia, Shang et al. | 2019
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Dicyanovinyl substituted push–pull chromophores: effects of central CC/phenyl spacers, crystal structures and application in hydrazine sensingElectronic supplementary information (ESI) available: UV-vis absorption spectra, time-resolved fluorescence spectra, characterization of hydrazones, some sensing properties of 1–3 towards hydrazine, copies of NMR spectra, crystal data for 1–3, and DFT calculations. CCDC 1875511–1875513. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c8cp07127fZhang, Yuecheng / Yuan, Longfei / Jia, Shang et al. | 2019
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Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05412fArumugamCurrent address: National Post Doctoral Fellow, Simulation Center for Atomic and Nanoscale MATerials (SCANMAT), Central University of Tamil Nadu, Thiruvarur, Tamil Nadu 610101, India., Krishnamoorthy / Burton, Neil A. et al. | 2019
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Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutionsArumugam, Krishnamoorthy / Burton, Neil A. et al. | 2019
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Intrinsic effects of strain on low-index surfaces of platinum: roles of the five 5d orbitalsZheng, Xingqun / Li, Li / Li, Jing et al. | 2019
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Intrinsic effects of strain on low-index surfaces of platinum: roles of the five 5d orbitalsElectronic supplementary information (ESI) available: Details on the coordination bond information, ΔEa–strain curves for O and S on hollow site of Pt(100), the definition of 5d-orbital center, and the data. See DOI: 10.1039/c8cp07556eZheng, Xingqun / Li, Li / Li, Jing et al. | 2019
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The effect of two types of dibenzoannulation of pentalene on molecular energies and magnetically induced currentsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07875kBaranac-Stojanović, Marija / Stojanović, Milovan et al. | 2019
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The effect of two types of dibenzoannulation of pentalene on molecular energies and magnetically induced currentsBaranac-Stojanović, Marija / Stojanović, Milovan et al. | 2019
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A variationally computed room temperature line list for AsH3Electronic supplementary information (ESI) available: Including the final line list, partition function and other spectroscopic data are available from the ExoMol website, www.exomol.com. See DOI: 10.1039/c8cp07110aColes, Phillip A. / Yurchenko, Sergei N. / Kovacich, Richard P. et al. | 2019
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A variationally computed room temperature line list for AsH3Coles, Phillip A. / Yurchenko, Sergei N. / Kovacich, Richard P. et al. | 2019
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Nanoporous gold functionalized with praseodymia–titania mixed oxides as a stable catalyst for the water–gas shift reactionElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06040aShi, Junjie / Wittstock, Arne / Mahr, Christoph et al. | 2019
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Nanoporous gold functionalized with praseodymia–titania mixed oxides as a stable catalyst for the water–gas shift reactionShi, Junjie / Wittstock, Arne / Mahr, Christoph et al. | 2019
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Mapping the dynamics of methanol and xenon co-adsorption in SWNTs by in situ continuous-flow hyperpolarized 129Xe NMRXu, Shutao / Li, Xin / Sun, Cheng et al. | 2019
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Mapping the dynamics of methanol and xenon co-adsorption in SWNTs by in situ continuous-flow hyperpolarized 129Xe NMRElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07238hXu, Shutao / Li, Xin / Sun, Cheng et al. | 2019
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Intermediate states approach for adsorption studies in flexible metal–organic frameworksRogacka, Justyna / Formalik, Filip / Triguero, Azahara L. et al. | 2019
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Intermediate states approach for adsorption studies in flexible metal–organic frameworksElectronic supplementary information (ESI) available: Molecular orientational distributions in the intermediate states. See DOI: 10.1039/c8cp06817hRogacka, Justyna / Formalik, Filip / Triguero, Azahara L. et al. | 2019
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Water flow modeling through a graphene-based nanochannel: theory and simulationKargar, Mahboubeh / Lohrasebi, Amir et al. | 2019
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Infrared and Raman spectroscopy of non-conventional hydrogen bonding between N, N′-disubstituted urea and thiourea groups: a combined experimental and theoretical investigationElectronic supplementary information (ESI) available: Summary table of H bond lengths, and spectra of DFT infrared partial contribution to spectra for CO, CS and N–H bonds. Table showing Raman mode assignment. See DOI: 10.1039/c8cp06625fLe Parc, Rozenn / Freitas, Vania T. / Hermet, Patrick et al. | 2019
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Infrared and Raman spectroscopy of non-conventional hydrogen bonding between N,N′-disubstituted urea and thiourea groups: a combined experimental and theoretical investigationLe Parc, Rozenn / Freitas, Vania T. / Hermet, Patrick et al. | 2019
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Half-metal state of a Ti2C monolayer by asymmetric surface decorationElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07157hZheng, Jiming / He, Ruijiao / Wan, Yun et al. | 2019
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Half-metal state of a Ti2C monolayer by asymmetric surface decorationZheng, Jiming / He, Ruijiao / Wan, Yun et al. | 2019
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Decoupling the roles of carbon and metal oxides on the electrocatalytic reduction of oxygen on La1−xSrxCoO3−δ perovskite composite electrodesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06268dMeffordPresent address: Department of Material Science and Engineering, Stanford University, Stanford, CA 94305, USA., J. Tyler / Kurilovich, Aleksandr A. / Saunders, Jennette et al. | 2019
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Decoupling the roles of carbon and metal oxides on the electrocatalytic reduction of oxygen on La1−xSrxCoO3−δ perovskite composite electrodesMefford, J. Tyler / Kurilovich, Aleksandr A. / Saunders, Jennette et al. | 2019
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Controlling ionic conductivity through transprotein electropores in human aquaporin 4: a non-equilibrium molecular-dynamics studyBernardi, Mario / Marracino, Paolo / Liberti, Micaela et al. | 2019
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Controlling ionic conductivity through transprotein electropores in human aquaporin 4: a non-equilibrium molecular-dynamics studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06643dBernardi, Mario / Marracino, Paolo / Liberti, Micaela et al. | 2019
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Interactions between a water molecule and C60 in the endohedral fullerene H2O@C60Electronic supplementary information (ESI) available. See DOI: 10.1039/c8cp04390fRashed, Effat / Dunn, Janette L. et al. | 2019
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Interactions between a water molecule and C60 in the endohedral fullerene H2O@C60Rashed, Effat / Dunn, Janette L. et al. | 2019
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Second inflection point of water surface tension in the deeply supercooled regime revealed by entropy anomaly and surface structure using molecular dynamics simulationsElectronic supplementary information (ESI) available: All data needed to evaluate the conclusions in the paper are present in the paper and/or the electronic supplementary information. Additional data related to this paper may be requested from the authors. See DOI: 10.1039/c8cp05997gWang, Xiaoxiang / Binder, Kurt / Chen, Chuchu et al. | 2019
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Second inflection point of water surface tension in the deeply supercooled regime revealed by entropy anomaly and surface structure using molecular dynamics simulationsWang, Xiaoxiang / Binder, Kurt / Chen, Chuchu et al. | 2019
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Inside back cover| 2019
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Back cover| 2019