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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Surface and interface design for heterogeneous catalysisHuang, Weixin / Li, Wei-Xue et al. | 2019
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The reaction of alkyl hydropersulfides (RSSH, R = CH3 and tBu) with H2S in the gas phase and in aqueous solutionZhang, Linxing / Zhang, Xinhao / Wu, Yun-Dong et al. | 2019
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The reaction of alkyl hydropersulfides (RSSH, R = CH3 and tBu) with H2S in the gas phase and in aqueous solutionElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05503cZhang, Linxing / Zhang, Xinhao / Wu, Yun-Dong et al. | 2019
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A computational study on the tunability of woven covalent organic frameworks for photocatalysisChen, Ke / Yang, Li / Wu, Ziye et al. | 2019
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A computational study on the tunability of woven covalent organic frameworks for photocatalysisElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp04373fChen, Ke / Yang, Li / Wu, Ziye et al. | 2019
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Polyamidoxime chain length drives emergent metal-binding phenomenaThis manuscript has been co-authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The U.S. Government is authorized to reproduce and distribute reprints for Government purposes notwithstanding any copyright notation hereon. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).Electronic supplementary information (ESI) available: A document containing general synthetic, characterization, and experimental details; XAFS data collection and processing details; SANS data collection and processing details; supplementary data and figures (pdf). See DOI: 10.1039/c8cp02198hEarlCurrent address: Intel Corporation, 2501 NW Century Blvd, Hillsboro, OR 97124, USA., L. D. / Do, C. / Wang, Y. et al. | 2019
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Polyamidoxime chain length drives emergent metal-binding phenomenaEarl, L. D. / Do, C. / Wang, Y. et al. | 2019
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Ion–peptide interactions between alkali metal ions and a termini-protected dipeptide: modeling a portion of the selectivity filter in K+ channelsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05839cIshiuchi, Shun-ichi / Sasaki, Yuta / Lisy, James M. et al. | 2019
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Ion–peptide interactions between alkali metal ions and a termini-protected dipeptide: modeling a portion of the selectivity filter in K+ channelsIshiuchi, Shun-ichi / Sasaki, Yuta / Lisy, James M. et al. | 2019
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Swelling behaviour of core–shell microgels in H2O, analysed by temperature-dependent FTIR spectroscopyWiehemeier, Lar / Cors, Marian / Wrede, Oliver et al. | 2019
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Swelling behaviour of core–shell microgels in H2O, analysed by temperature-dependent FTIR spectroscopyElectronic supplementary information (ESI) available: Sketch of the sample holder and the cuvette, calculated spectra of model compounds for poly-NnPAM microgels with different interactions with the NH group, comparison of FTIR spectra of a swollen and collapsed poly-NnPAM microgel, temperature dependence of the band maximum for the model compound Ni2MPA, and investigation of a core–shell microgel with the shell synthesized at 35 °C. See DOI: 10.1039/c8cp05911jWiehemeier, Lars / Cors, Marian / Wrede, Oliver et al. | 2019
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How the methyl group position influences the ultrafast deactivation in aromatic radicalsElectronic supplementary information (ESI) available: Additional experimental data as discussed in the text. See DOI: 10.1039/c8cp06087hSteglich, Mathias / Knopp, Gregor / Hemberger, Patrick et al. | 2019
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How the methyl group position influences the ultrafast deactivation in aromatic radicalsSteglich, Mathia / Knopp, Gregor / Hemberger, Patrick et al. | 2019
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The nature of binding of quinolate complex on the surface of ZnS quantum dotsRoy, Shilaj / Bhandari, Satyapriya / Manna, Mihir et al. | 2019
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The nature of binding of quinolate complex on the surface of ZnS quantum dotsElectronic supplementary information (ESI) available: Fig. S1–S11 and Table S1. See DOI: 10.1039/c8cp06235hRoy, Shilaj / Bhandari, Satyapriya / Manna, Mihir et al. | 2019
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Electronic transport in a graphene single layer: application in amino acid sensingRodríguez, Sindy J. / Albanesi, Eduardo A. et al. | 2019
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Electrochemical characterisation and comparison of transport in Nafion films and particlesChen, Lifu / Lin, Chuhong / Compton, Richard G. et al. | 2019
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Electrochemical characterisation and comparison of transport in Nafion films and particlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06504gChenThese authors contributed equally to the paper., Lifu / Lin, Chuhong / Compton, Richard G. et al. | 2019
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Atomically thin NiB6 monolayer: a robust Dirac materialTang, Xiao / Sun, Weiguo / Lu, Cheng et al. | 2019
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Atomically thin NiB6 monolayer: a robust Dirac materialElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05778hTang, Xiao / Sun, Weiguo / Lu, Cheng et al. | 2019
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π-Hydrogen bonding and aromaticity: a systematic interplay studyNekoei, A-Reza / Vatanparast, Morteza et al. | 2019
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The influence of cholesterol on melittin lipidation in neutral membranesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06661bBritt, Hannah M. / Mosely, Jackie A. / Sanderson, John M. et al. | 2019
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The influence of cholesterol on melittin lipidation in neutral membranesBritt, Hannah M. / Mosely, Jackie A. / Sanderson, John M. et al. | 2019
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Mesoscopic simulation study on the structural transition of comb-shaped block copolymer lamellae on chemically patterned substrates: from vertical to lateralXiang, Wenjun / Zhu, Zhaoju / Wang, Kun et al. | 2019
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Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: II. aqueous [Fe(tpy)2]Cl2Lawson Daku, Latévi M. et al. | 2019
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Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: II. aqueous [Fe(tpy)2]Cl2Electronic supplementary information (ESI) available: LS and HS distribution functions of the Fe–C2′Fe–C6′, Fe–C2Fe–C2′′ and Fe–C6Fe–C6′′ bond lengths. Radial distribution functions gOO(r) and gOHw(r) of the water solvent. Combined Fe–O/O–O and Fe–O/O–H radial/radial distribution functions for aqueous LS [Fe(tpy)2]2+. Radial distribution functions gClO(r) and gClHw(r) characterizing the hydration structure of Cl−. Dipole distribution functions of Cl− and of the water molecules in and beyond the first hydration shell of Cl−. Combined Fe–O/ζ radial/angular distribution functions for [Fe(tpy)2]2+ in the LS and HS states, where ζ is the angle between the dipole moments of the complex and the observed water molecule. Comparison between the IR spectra of aqueous [Fe(tpy)2]Cl2 and aqueous [Fe(tpy)2]2+. See DOI: 10.1039/c8cp06671jLawson Daku, Latévi M. et al. | 2019
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Pressure-induced conduction band convergence in the thermoelectric ternary chalcogenide CuBiS2Alsaleh, Najebah M. / Shoko, Elvi / Schwingenschlögl, Udo et al. | 2019
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Conformational isomerism controls collective flexibility in metal–organic framework DUT-8(Ni)Electronic supplementary information (ESI) available. CCDC 1857107. See DOI: 10.1039/c8cp06600kPetkov, Petko St. / Bon, Volodymyr / Hobday, Claire L. et al. | 2019
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Conformational isomerism controls collective flexibility in metal–organic framework DUT-8(Ni)Petkov, Petko St. / Bon, Volodymyr / Hobday, Claire L. et al. | 2019
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A label-free aptamer-based nanogap capacitive biosensor with greatly diminished electrode polarization effectsGhobaei Namhil, Zahra / Kemp, Cordula / Verrelli, Emanuele et al. | 2019
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Nonadiabatic dynamics simulations of singlet fission in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene crystalsWibowo, Meilani / Persico, Maurizio / Granucci, Giovanni et al. | 2019
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Nonadiabatic dynamics simulations of singlet fission in 2, 5-bis(fluorene-9-ylidene)-2, 5-dihydrothiophene crystalsElectronic supplementary information (ESI) available: Molecular orbital pictures, thermal equilibration data, and details about the time-dependent state populations. See DOI: 10.1039/c8cp05474fWibowo, Meilani / Persico, Maurizio / Granucci, Giovanni et al. | 2019
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Molecular mobility of amorphous N-acetyl-α-methylbenzylamine and Debye relaxation evidenced by dielectric relaxation spectroscopy and molecular dynamics simulationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp04880kAtawa, Bienvenu / Correia, Natália T. / Couvrat, Nicolas et al. | 2019
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Molecular mobility of amorphous N-acetyl-α-methylbenzylamine and Debye relaxation evidenced by dielectric relaxation spectroscopy and molecular dynamics simulationsAtawa, Bienvenu / Correia, Natália T. / Couvrat, Nicola et al. | 2019
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A quasielastic and inelastic neutron scattering study of the alkaline and alkaline-earth borohydrides LiBH4 and Mg(BH4)2 and the mixture LiBH4 + Mg(BH4)2Silvi, Luca / Zhao-Karger, Zhirong / Röhm, Eva et al. | 2019
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A quasielastic and inelastic neutron scattering study of the alkaline and alkaline-earth borohydrides LiBH4 and Mg(BH4)2 and the mixture LiBH4 + Mg(BH4)2Electronic supplementary information (ESI) available. See DOI: 10.1039/c8cp04316gSilviPresent address: Institut für Weiche Materie und funktionale Materialien (EMISFM), Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn Meitner Platz 1, 14109 Berlin, Germany., Luca / Zhao-Karger, Zhirong / Röhm, Eva et al. | 2019
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Valence bonds in planar and quasi-planar boron disksPatouossa, Issofa / Arvanitidis, Athanasios G. / Tshishimbi Muya, Jule et al. | 2019
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Molecular orientation and femtosecond charge transfer dynamics in transparent and conductive electrodes based on graphene oxide and PEDOT:PSS compositesA. L. Borges, Bruno G. / Holakoei, Soheila / F. das Neves, Mathues F. et al. | 2019
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Elucidating cation–cation interactions in neptunyl dications using multi-reference ab initio theoryŁachmańska, Aleksandra / Tecmer, Paweł / Legeza, Ör et al. | 2019
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Elucidating cation–cation interactions in neptunyl dications using multi-reference ab initio theoryElectronic supplementary information (ESI) available: BP86-optimized structures and vibrational frequencies of the bare CCI species, BP86-optimized structures of the CCI complexes with explicit water molecules, Bader and EDA bonding analysis, comparison of structural parameters to experimental data, clusters energetics, single-point CCI energetics, CASSCF orbitals and their occupation numbers, full list of CASSCF/CASPT2 and CASPT2/SO-RASSI electronic spectra, CASSCF transition moments, composition of CASSCF and CASPT2/SO-RASSI wave functions, and an additional entanglement diagram. See DOI: 10.1039/c8cp04267eŁachmańska, Aleksandra / Tecmer, Paweł / Legeza, Örs et al. | 2019
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Magnetic structure of UO2 and NpO2 by first-principle methodsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp03581dThis manuscript has been co-authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).Pegg, James T. / Shields, Ashley E. / Storr, Mark T. et al. | 2019
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Magnetic structure of UO2 and NpO2 by first-principle methodsPegg, James T. / Shields, Ashley E. / Storr, Mark T. et al. | 2019
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Influence of wall heterogeneity on nanoscopically confined polymersPastore, Raffaele / David, Alessio / Casalegno, Mosè et al. | 2019
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Influence of wall heterogeneity on nanoscopically confined polymersElectronic supplementary information (ESI) available: PDF file with additional analyses of the EEVA, molecular dynamics snapshots and pair distribution functions. See DOI: 10.1039/c8cp06757kPastore, Raffaele / David, Alessio / Casalegno, Mosè et al. | 2019
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Site-specific 2D IR spectroscopy: a general approach for the characterization of protein dynamics with high spatial and temporal resolutionRamos, Sashary / Horness, Rachel E. / Collins, Jessica A. et al. | 2019
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Site-specific 2D IR spectroscopy: a general approach for the characterization of protein dynamics with high spatial and temporal resolutionElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06146gRamos, Sashary / Horness, Rachel E. / Collins, Jessica A. et al. | 2019
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Design principles for the energy level tuning in donor/acceptor conjugated polymersHashemi, Daniel / Ma, Xiao / Ansari, Ramin et al. | 2019
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Influence of glycerol on the cooling effect of pair hydrophobicity in water: relevance to proteins' stabilization at low temperatureElectronic supplementary information (ESI) available: (1) Weighed histogram showing the sufficiency of sampling windows, (2) figures showing the convergence of the PMF, (3) alternate way of presenting PMF curves, (4) decomposition of entropy and enthalpy components of the PMF for T = 280 K and 300 K, (5) solvent contribution towards the PMF for T = 280 K and 300 K, (6) table showing data of free energy, entropy and enthalpy at different minima of the PMF, (7) the RDF between methane solute C and solvent water OW in pure water at four different temperatures, (8) the RDF between the methane solute and solvent molecules at T = 280 K and 300 K, and (9) the number of H-bonds per solvent water molecule as a function of methane–methane separation for pure water at three different temperatures. See DOI: 10.1039/c8cp06513fDubey, Vikas / Daschakraborty, Snehasis et al. | 2019
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Influence of glycerol on the cooling effect of pair hydrophobicity in water: relevance to proteins’ stabilization at low temperatureDubey, Vika / Daschakraborty, Snehasi et al. | 2019
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Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanismChu, Te-Chun / Buras, Zachary J. / Oßwald, Patrick et al. | 2019
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Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanismElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06097eChu, Te-Chun / Buras, Zachary J. / Oßwald, Patrick et al. | 2019
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Molecular structure and ultrafast dynamics of sodium thiocyanate ion pairs formed in glymes of different lengthsGalle Kankanamge, Susith R. / Kuroda, Daniel G. et al. | 2019
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Molecular structure and ultrafast dynamics of sodium thiocyanate ion pairs formed in glymes of different lengthsElectronic supplementary information (ESI) available: FTIR spectra and fitting curves of 0.5 and 1.5 M NaSCN in glymes, FTIR spectra of TBASCN in glymes, and FTIR spectra of NaSCN in diglyme for concentrations ranging from 50 mM to 2.5 M, vibrational lifetime from pump–probe experiments, simulated anisotropy and FFCF with stochastic motions along the Na–C direction, CLS at 2065 cm−1, simulated anisotropy and FFCF for different spring constants, fitting parameters of 0.5 M and 1.5 M NaSCN in glymes, fitting parameters of CLS data, fitting parameters of anisotropy for different glymes, lineshape parameters extracted from the FTIR and 2DIR spectra, and a brief description of the CLS method. See DOI: 10.1039/c8cp06869kGalle Kankanamge, Susith R. / Kuroda, Daniel G. et al. | 2019
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Spectroscopic and magnetic investigations of a spin-frustrated Mn-doped CoAl2O4 spinelPradhan, Suman Kalyan / Dalal, Biswajit / Sarkar, Ankita et al. | 2019
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Spectroscopic and magnetic investigations of a spin-frustrated Mn-doped CoAl2O4 spinelElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07140cPradhan, Suman Kalyan / Dalal, Biswajit / Sarkar, Ankita et al. | 2019
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Pressure induced excellent thermoelectric behavior in skutterudites CoSb3 and IrSb3Yang, Xiuxian / Dai, Zhenhong / Zhao, Yinchang et al. | 2019
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Pressure induced excellent thermoelectric behavior in skutterudites CoSb3 and IrSb3PACS numbers: 65.40.-b, 66.70.-f, 63.20.-e, 72.20.-i.Electronic supplementary information (ESI) available. See DOI: 10.1039/c8cp04301aYang, Xiuxian / Dai, Zhenhong / Zhao, Yinchang et al. | 2019
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Exposing catalytic versatility of GTPases: taking reaction detours in mutants of hGBP1 enzyme without additional energetic costTripathi, Ravi / Noetzel, Jan / Marx, Dominik et al. | 2019
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Exposing catalytic versatility of GTPases: taking reaction detours in mutants of hGBP1 enzyme without additional energetic costElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06343eTripathi, Ravi / Noetzel, Jan / Marx, Dominik et al. | 2019
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Theoretical insights into photo-induced electron transfer at BiOX (X = F, Cl, Br, I) (001) surfaces and interfacesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05671dLi, Tan / Zhang, Xiaochao / Zhang, Changming et al. | 2019
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Theoretical insights into photo-induced electron transfer at BiOX (X = F, Cl, Br, I) (001) surfaces and interfacesLi, Tan / Zhang, Xiaochao / Zhang, Changming et al. | 2019
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Effect of protein–protein interactions and solvent viscosity on the rotational diffusion of proteins in crowded environmentsNawrocki, Grzegorz / Karaboga, Alp / Sugita, Yuji et al. | 2019
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Microscopic origin of pressure-induced phase-transitions in urea: a detailed investigation through first principles calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp04827dMoses Abraham, B. / Adivaiah, B. / Vaitheeswaran, G. et al. | 2019
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Microscopic origin of pressure-induced phase-transitions in urea: a detailed investigation through first principles calculationsMoses Abraham, B. / Adivaiah, B. / Vaitheeswaran, G. et al. | 2019
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Impact of morphology, side-chains, and crystallinity on charge-transport properties of π-extended double helicenesYavuz, Ilhan / Lin, Janice B. / Houk, K. N. et al. | 2019
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Impact of morphology, side-chains, and crystallinity on charge-transport properties of π-extended double helicenesElectronic supplementary information (ESI) available: DFT optimized geometries, partial charges, MD snapshots at different crystallographic directions and details of the electronic coupling calculations. See DOI: 10.1039/c8cp06982dYavuz, Ilhan / Lin, Janice B. / Houk, K. N. et al. | 2019
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Unravelling the solvent polarity effect on the excited state intramolecular proton transfer mechanism of the 1- and 2-salicylideneanthrylamine. A TD-DFT case studyElectronic supplementary information (ESI) available: Figures and tables which are not provided in the main text. See DOI: 10.1039/c8cp06298fMuriel, Wilver A. / Morales-Cueto, Rodrigo / Rodríguez-Córdoba, William et al. | 2019
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Unravelling the solvent polarity effect on the excited state intramolecular proton transfer mechanism of the 1- and 2-salicylideneanthrylamine. A TD-DFT case studyMuriel, Wilver A. / Morales-Cueto, Rodrigo / Rodríguez-Córdoba, William et al. | 2019
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Correction: Comment on “Negative effective Li transference numbers in Li salt/ionic liquid mixtures: does Li drift in the “Wrong” direction?” by M. Gouverneur, F. Schmidt and M. Schönhoff, Phys. Chem. Chem. Phys., 2018, 20, 7470Harris, Kenneth R. et al. | 2019
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Inside back cover| 2019
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Back cover| 2019