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
- 24
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Spectroscopic imaging studies of nanoscale polarity and mass transport phenomena in self-assembled organic nanotubesElectronic supplementary information (ESI) available: Supplementary information and a representative fluorescence video. See DOI: 10.1039/c7cp03672hXu, Hao et al. | 2017
- 28
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The effect of Hofmeister anions on water structure at protein surfacesLee, Euihyun et al. | 2017
- 211
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Influence of local structure on photoluminescence properties of Eu3+ doped CeO2 red phosphors through induced oxygen vacancies by contrasting rare earth substitutionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02741aRaj, Athira K. V et al. | 2017
- 211
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A fluorescence-electrochemical study of carbon nanodots (CNDs) in bio- and photoelectronic applications and energy gap investigationElectronic supplementary information (ESI) available: Additional AFM, XPS data, zeta potential, quantum yield, cell imaging, control results of CNDs and details of three kinds of energy gap calculations. See DOI: 10.1039/c7cp02875jZeng, Zheng et al. | 2017
- 216
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The first water coordination sphere of lanthanide(iii) motexafins (Ln-Motex2+, Ln = La, Gd, Lu) and its effects on structures, reduction potentials and UV-vis absorption spectra. Theoretical studiesElectronic supplementary information (ESI) available: Coordinates for the systems studied, calculated UV-vis spectra, orbital plots. See DOI: 10.1039/c7cp02861jCao, Xiaoyan et al. | 2017
- 216
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Scavenging and recombination kinetics in radiation chemistryElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04184eAl-Samra, Eyad H et al. | 2017
- 226
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Photocatalytic hydrogenation of furan to tetrahydrofuran in alcoholic suspensions of metal-loaded titanium(iv) oxide without addition of hydrogen gasElectronic supplementary information (ESI) available. Experimental procedure and Fig. S1. See DOI: 10.1039/c7cp02891aNakanishi, Kousuke et al. | 2017
- 229
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Correction: Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacitiesBelosludov, Rodion V et al. | 2017
- 229
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Lithiation of multilayer Ni/NiO electrodes: criticality of nickel layer thicknesses on conversion reaction kineticsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02448gEvmenenko, Guennadi et al. | 2017
- 249
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Tunable in-plane torsional strength of surface functionalized two dimensional nanomaterialsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03757kLin, Qianling et al. | 2017
- 257
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Characterization of hydrogen bonding motifs in proteins: hydrogen elimination monitoring by ultraviolet photodissociation mass spectrometryElectronic supplementary information (ESI) available: ESI-mass spectra of penetratin-Arg, histograms created for charge site analysis of penetratin-Arg, collision cross sections and relative energies of penetratin-Arg from MD-modelling, CID-IM drift time distributions of penetratin-Arg, the UVPD mass spectrum of penetratin-Arg (5+), a description of the error analysis strategy for determination of αa values with accompanying isotope fitting and RMSD figures, and a plot of B factors for apo calmodulin. See DOI: 10.1039/c7cp04073cMorrison, Lindsay J et al. | 2017
- 275
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Dependence of homogeneous crystal nucleation in water droplets on their radii and its implication for modeling the formation of ice particles in cirrus cloudsDjikaev, Yuri S et al. | 2017
- 282
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Vesicle aggregates as a model for primitive cellular assembliesde Souza, Tereza Pereira et al. | 2017
- 1689
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Front cover| 2017
- 1690
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Inside front cover| 2017
- 1691
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Contents list| 2017
- 1718
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Reactions driving conformational movements (molecular motors) in gels: conformational and structural chemical kineticsOtero, Toribio F. et al. | 2017
- 1731
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Modeling the abnormally slow infiltration rate in mesoporous filmsBerli, Claudio L. A. / Mercuri, Magalí / Bellino, Martín G. et al. | 2017
- 1735
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Room-temperature ferromagnetism in the two-dimensional layered Cu2MoS4 nanosheetsZhang, Ke / Khan, Rashid / Guo, Hongyan et al. | 2017
- 1740
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Photoinduced δ electron transfer in phenylene bridged Mo2 dimersCheng, Tao / Xiao, Xuan / Zhang, Lei et al. | 2017
- 1740
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Photoinduced d electron transfer in phenylene bridged Mo2 dimersCheng, T. / Xiao, X. / Zhang, L. et al. | 2017
- 1746
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Interaction between in vivo bioluminescence and extracellular electron transfer in Shewanella woodyi via charge and dischargeTian, Xiaochun / Zhao, Feng / You, Lexing et al. | 2017
- 1751
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Chirped-pulse Fourier transform millimeter-wave spectroscopy of ten vibrationally excited states of i-propyl cyanide: exploring the far-infrared regionArenas, Benjamin E. / Gruet, Sébastien / Steber, Amanda L. et al. | 2017
- 1757
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Giant reduction of thermal conductivity in a two-dimensional nitrogenated holey C2N nanosheetZhang, Tingting / Zhu, Liyan et al. | 2017
- 1762
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A first-principles study of the preventive effects of Al and Mg doping on the degradation in LiNi0.8Co0.1Mn0.1O2 cathode materialsMin, Kyoungmin / Seo, Seung-Woo / Song, You Young et al. | 2017
- 1770
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A simple guiding principle for the temperature dependence of the solubility of light gases in imidazolium-based ionic liquids derived from molecular simulationsKerlé, Daniela / Namayandeh Jorabchi, Majid / Ludwig, Ralf et al. | 2017
- 1781
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Spatial distribution of organic functional groups supported on mesoporous silica nanoparticles: a study by conventional and DNP-enhanced 29Si solid-state NMRKobayashi, Takeshi / Singappuli-Arachchige, Dilini / Wang, Zhuoran et al. | 2017
- 1790
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An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensorPendás, Ángel Martín / Guevara-Vela, José Manuel / Crespo, Daniel Menéndez et al. | 2017
- 1798
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Direct electron irradiation of DNA in a fully aqueous environment. Damage determination in combination with Monte Carlo simulationsHahn, Marc Benjamin / Meyer, Susann / Schröter, Maria-Astrid et al. | 2017
- 1806
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The impact of the structuring of hydrotropes in water on the mesoscale solubilisation of a third hydrophobic componentBuchecker, Thoma / Krickl, Sebastian / Winkler, Robert et al. | 2017
- 1817
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Stability of 2prime,3prime and 3prime,5prime cyclic nucleotides in formamide and in water: a theoretical insight into the factors controlling the accumulation of nucleic acid building blocks in a prebiotic poolCassone, G. / Sponer, J. / Saija, F. et al. | 2017
- 1817
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Stability of 2′,3′ and 3′,5′ cyclic nucleotides in formamide and in water: a theoretical insight into the factors controlling the accumulation of nucleic acid building blocks in a prebiotic poolCassone, Giuseppe / Šponer, Jiří / Saija, Franz et al. | 2017
- 1826
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First kinetic study of the atmospherically important reactions BrHg&z.rad; + NO2 and BrHg&z.rad; + HOOJiao, Yuge / Dibble, Theodore S. et al. | 2017
- 1839
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N-terminal lipid conjugation of amyloid β(1–40) leads to the formation of highly ordered N-terminally extended fibrilsAdler, Juliane / Scheidt, Holger A. / Lemmnitzer, Katharina et al. | 2017
- 1839
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N-terminal lipid conjugation of amyloid b(1-40) leads to the formation of highly ordered N-terminally extended fibrilsAdler, J. / Scheidt, H. / Lemmnitzer, K. et al. | 2017
- 1847
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A semi-classical approach to the calculation of highly excited rotational energies for asymmetric-top moleculesSchmiedt, Hanno / Schlemmer, Stephan / Yurchenko, Sergey N. et al. | 2017
- 1857
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Zeolite molecular accessibility and host–guest interactions studied by adsorption of organic probes of tunable sizeHendriks, F. C. / Valencia, D. / Bruijnincx, P. C. A. et al. | 2017
- 1868
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Induced core–shell structure and the electric properties of (K0.48Na0.52)0.95Li0.05Nb0.95Sb0.05O3 ceramicsZhou, Min / Lu, Xiaomei / Yang, Dianyuan et al. | 2017
- 1875
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Probing ice VII crystallization from amorphous NaCl–D2O solutions at gigapascal pressuresLudl, A.-A. / Bove, L. E. / Corradini, D. et al. | 2017
- 1884
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Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentialsHernández-Rojas, J. / Calvo, F. / Niblett, S. et al. | 2017
- 1896
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Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayersLarijani, H. Tavassoli / Jahanshahi, M. / Ganji, M. Darvish et al. | 2017
- 1909
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Replica exchange molecular dynamics study of the truncated amyloid beta (11–40) trimer in solutionNgo, Son Tung / Hung, Huynh Minh / Truong, Duc Toan et al. | 2017
- 1920
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Photoluminescence quenching of inorganic cesium lead halides perovskite quantum dots (CsPbX3) by electron/hole acceptorZhang, Yan-Xia / Wang, Hai-Yu / Zhang, Zhen-Yu et al. | 2017
- 1927
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Organic sensitizers featuring thiophene derivative based donors with improved stability and photovoltaic performanceMiao, Kai / Liang, Mao / Wang, Zhihui et al. | 2017
- 1937
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Pore size and concentration effect of mesoporous silica nanoparticles on the coefficient of thermal expansion and optical transparency of poly(ether sulfone) filmsVo, Nhat Tri / Patra, Astam K. / Kim, Dukjoon et al. | 2017
- 1945
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Doping anatase TiO2 with group V-b and VI-b transition metal atoms: a hybrid functional first-principles studyMatsubara, Masahiko / Saniz, Rolando / Partoens, Bart et al. | 2017
- 1953
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Synthesis and characterization of asymmetrical gemini surfactantsMuslim, Aula Al / Ayyash, Dana / Gujral, Sarbjeet Singh et al. | 2017
- 1961
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Accelerating direct quantum dynamics using graphical processing unitsPenfold, T. J et al. | 2017
- 1963
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Effects of reduced dimensionality on the properties of magnesium hydroxide and calcium hydroxide nanostructuresJahangiri, Soran / Mosey, Nicholas J. et al. | 2017
- 1964
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Energy flow in peptides after UV photoexcitation of backbone linkagesElectronic supplementary information (ESI) available: Calculated structures, vibrational frequencies, zero-point energies, single-point energies, and more details on the calculations of rate constants. See DOI: 10.1039/c7cp01768eHansen, Klavs et al. | 2017
- 1969
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Production of doubly-charged highly reactive species from the long-chain amino acid GABA initiated by Ar9+ ionizationElectronic supplementary information (ESI) available: Details of the molecular dynamics statistics, potential energy surfaces and relevant molecular structures. See DOI: 10.1039/c7cp00903hPiekarski, Dariusz Grzegorz et al. | 2017
- 1974
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Time-resolved X-ray scattering by electronic wave packets: analytic solutions to the hydrogen atomElectronic supplementary information (ESI) available: Detailed discussion of the consequences of an inconsistent application of the Waller-Hartree approximation, the derivation of eqn (17) and (18), tables for expansions of all real-valued atomic orbitals with principal quantum numbers n ∈ {1, 2, 3, 4} in the parabolic eigenstate basis, tables for a rotation of all |d〉 and |f〉 orbitals in three-dimensional space, details of the evaluation of the scattering patterns, and a figure that shows the influence of the probe pulse duration on the intensity of the static inelastic scattering. See DOI: 10.1039/c7cp01831bSimmermacher, Mats et al. | 2017
- 1975
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X-ray and molecular dynamics studies of butylammonium butanoate–water binary mixturesSalma, Umme / Usula, Marianna / Caminiti, Ruggero et al. | 2017
- 1975
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Knockout driven fragmentation of porphyrinsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01583fGiacomozzi, Linda et al. | 2017
- 1977
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Ultrafast Coulomb explosion of a diiodomethane molecule induced by an X-ray free-electron laser pulseElectronic supplementary information (ESI) available: (1) Electric field effects of the XFEL pulse on electronic and nuclear dynamics, (2) on the accuracy of the SCC-DFTB method, (3) optimal value of the charge build-up time τ, (4) total amount of injected kinetic energy in the SCC-DFTB approach, (5) role of the addition of repulsive kinetic energy. See DOI: 10.1039/c7cp01669gTakanashi, Tsukasa et al. | 2017
- 1982
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On the dielectric decrement of electrolyte solutions: a dressed-ion theory analysisPersson, Rasmus A. X. et al. | 2017
- 1987
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Fragmentation of pure and hydrated clusters of 5Br-uracil by low energy carbon ions: observation of hydrated fragmentsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02233fCastrovilli, M. C et al. | 2017
- 1988
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Highly active MoS2/carbon electrocatalysts for the hydrogen evolution reaction – insight into the effect of the internal resistance and roughness factor on the Tafel slopeMurthy, Arun Prasad / Theerthagiri, Jayaraman / Madhavan, Jagannathan et al. | 2017
- 1989
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A novel borophene featuring heptagonal holes: a common precursor of borospherenesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03021eMu, Yuewen et al. | 2017
- 1994
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An axis-specific rotational rainbow in the direct scatter of formaldehyde from Au(111) and its influence on trapping probabilityElectronic supplementary information (ESI) available: Backing gas mixtures, method for fitting the spectra, rotational distributions from the trapping-desorption channel, tabulation of parameters for the direct scatter rotational distributions, and rotational state dependence of the scattered beam velocity. See DOI: 10.1039/c7cp03922kPark, G. Barratt et al. | 2017
- 1999
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Inorganically coated colloidal quantum dots in polar solvents using a microemulsion-assisted methodAcebrón, María / Herrera, Facundo C. / Mizrahi, Martín et al. | 2017
- 2008
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Polyelectrolyte multilayer-cushioned fluid lipid bilayers: a parachute modelShao, Jingxin / Wen, Caixia / Xuan, Mingjun et al. | 2017
- 2017
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Modeling the active sites of Co-promoted MoS2 particles by DFTŠarić, Manuel / Rossmeisl, Jan / Moses, Poul Georg et al. | 2017
- 2025
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Substituent effects on the relaxation dynamics of furan, furfural and β-furfural: a combined theoretical and experimental approachOesterling, Sven / Schalk, Oliver / Geng, Ting et al. | 2017
- 2025
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Substituent effects on the relaxation dynamics of furan, furfural and b-furfural: a combined theoretical and experimental approachOesterling, S. / Schalk, O. / Geng, T. et al. | 2017
- 2036
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Structures of protonated hydrogen sulfide clusters, H+(H2S)n, highlighting the nature of sulfur-centered intermolecular interactionsWang, Dandan / Fujii, Asuka et al. | 2017
- 2044
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Is energy transfer limiting multiphotochromism? answers from ab initio quantificationsFihey, Arnaud / Russo, Roberto / Cupellini, Lorenzo et al. | 2017
- 2053
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Formation of a solid solution between [N(C2H5)4][BF4] and [N(C2H5)4][PF6] in crystal and plastic crystal phasesMatsumoto, Kazuhiko / Nonaka, Ryojun / Wang, Yushen et al. | 2017
- 2060
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Molecular conformation of DPPC phospholipid Langmuir and Langmuir–Blodgett monolayers studied by heterodyne-detected vibrational sum frequency generation spectroscopyTakeshita, Naoki / Okuno, Masanari / Ishibashi, Taka-aki et al. | 2017
- 2067
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Negative thermal expansion in 2H CuScO2 originating from the cooperation of transverse thermal vibrations of Cu and O atomsChang, Dahu / Yu, Weiyang / Sun, Qiang et al. | 2017
- 2073
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Jahn–Teller effect in LiMn2O4: influence on charge ordering, magnetoresistance and battery performanceRagavendran, K. / Xia, H. / Mandal, P. et al. | 2017
- 2078
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Raman optical activity of tetra-alanine in the poly(l-proline) II type peptide conformationFuruta, Masakazu / Fujisawa, Tomotsumi / Urago, Hiroyasu et al. | 2017
- 2087
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A density functional theory study of the carbon-coating effects on lithium iron borate battery electrodesLoftager, Simon / García-Lastra, Juan María / Vegge, Tej et al. | 2017
- 2095
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Uncoiling of helical boron nitride–graphene nanoribbons in a single-walled carbon nanotubeLi, Yifan / Zhou, Yi / Zhou, Xuyan et al. | 2017
- 2104
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Three-dimensional metal–organic framework derived porous CoP3 concave polyhedrons as superior bifunctional electrocatalysts for the evolution of hydrogen and oxygenWu, Tianli / Pi, Mingyu / Wang, Xiaodeng et al. | 2017
- 2111
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Adsorbate interactions on the GaN(0001) surface and their effect on diffusion barriers and growth morphologyChugh, Manjusha / Ranganathan, Madhav et al. | 2017
- 2121
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Ab initio performance predictions of single-layer In-V tunnel field-effect transistorsLu, Juan et al. | 2017
- 2124
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Decoupling of viscosity and relaxation processes in supercooled water: a molecular dynamics study with the TIP4P/2005f modelGuillaud, Emmanuel / Merabia, Samy / de Ligny, Dominique et al. | 2017
- 2127
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Potential energy surface stationary points and dynamics of the F− + CH3I double inversion mechanismElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02998eMa, Yong-Tao et al. | 2017
- 2131
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Investigating how vesicle size influences vesicle adsorption on titanium oxide: a competition between steric packing and shape deformationFerhan, Abdul Rahim / Jackman, Joshua A. / Cho, Nam-Joon et al. | 2017
- 2137
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BN nanoflake quantum-dot arrays: structural stability, and electronic and half-metallic propertiesHu, R et al. | 2017
- 2140
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Transient photocyclization in ruthenium(ii) polypyridine complexes of indolaminesCarrone, G. / Zayat, L. / Slep, L. D. et al. | 2017
- 2147
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Diverse polarization bi-stability in ferroelectric tunnel junctions due to the effects of the electrode and strain: an ab initio studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03366dJiang, G. L et al. | 2017
- 2148
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Intrinsic magnetism and spontaneous band gap opening in bilayer silicene and germaneneWang, Xinquan / Wu, Zhigang et al. | 2017
- 2153
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Synthesis-driven, structure-dependent optical behavior in phase-tunable NaYF4:Yb,Er-based motifs and associated heterostructuresLiu, Haiqing / Han, Jinkyu / McBean, Coray et al. | 2017
- 2168
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Selective removal of alkynes from diene mixtures using ether-functionalized Cu(i)-containing ionic liquids as extractantsKim, Young Jin / Lee, Hyun Ji / Ahn, Yohan et al. | 2017
- 2172
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Dynamics and resonances of the H(2S) + CH+(X1Σ+) reaction in the electronic ground state: a detailed quantum wavepacket studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03110fSundaram, P et al. | 2017
- 2175
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On the role of the termolecular reactions 2O2 + H2 → 2HO2 and 2O2 + H2 → H + HO2 + O2 in formation of the first radicals in hydrogen combustion: ab initio predictions of energy barriersMonge-Palacios, M. / Rafatijo, Homayoon et al. | 2017
- 2186
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Mechanism of coverage dependent CO adsorption and dissociation on the Mo(100) surfaceTian, Xinxin / Wang, Tao / Jiao, Haijun et al. | 2017
- 2188
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Mechanistic insights into dioxygen activation, oxygen atom exchange and substrate epoxidation by AsqJ dioxygenase from quantum mechanical/molecular mechanical calculationsElectronic supplementary information (ESI) available: The RMSD of AsqJ; analyses of electronic structures of Fe-O2 adducts; schematics of electron transfer in the formation of the iron-peracid species; normal modes of vibrations along the imaginary frequency for all TSs; energies, spin densities, Mulliken charges and Cartesian coordinates of all computed species. See DOI: 10.1039/c7cp02687kSong, Xudan et al. | 2017
- 2193
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Adsorption of C14EO8 at the interface between its aqueous solution drop and air saturated by different alkanes vaporMiller, R. / Aksenenko, E. V. / Kovalchuk, V. I. et al. | 2017
- 2201
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Water-gas-shift reaction on reduced gold-substituted Ce1−xO2(111) surfaces: the role of Au chargeChang, Ming-Wen / Sheu, Wen-Shyan et al. | 2017
- 2207
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Structural phase transitions of (Bi1−xSbx)2(Te1−ySey)3 compounds under high pressure and the influence of the atomic radius on the compression processes of tetradymitesZhao, Jinggeng / Yu, Zhenhai / Hu, Qingyang et al. | 2017
- 2213
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The influence of heteroatoms on the aromatic character and the current pathways of B2N2-dibenzo[a,e]pentalenesElectronic supplementary information (ESI) available: The ESI contains the optimized Cartesian coordinates of the studied molecules and calculated isotropic nuclear magnetic shielding constants. Profile plots of the current density passing through the planes in Fig. 1 are also shown. See DOI: 10.1039/c7cp02964kDimitrova, Maria et al. | 2017
- 2217
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Size-dependent one-photon- and two-photon-pumped amplified spontaneous emission from organometal halide CH3NH3PbBr3 perovskite cubic microcrystalsZhang, Zhen-Yu / Wang, Hai-Yu / Zhang, Yan-Xia et al. | 2017
- 2225
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N-ethyl-N-methylpyrrolidinium bis(fluorosulfonyl)imide-electrospun polyvinylidene fluoride composite electrolytes: characterization and lithium cell studiesZhou, Yundong / Wang, Xiaoen / Zhu, Haijin et al. | 2017
- 2235
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Second-order nonlinear optical properties of bulk GeC polytypes, g-GeC and corresponding nanotubes: first-principles calculationsHu, Lei / Wei, Dongshan et al. | 2017
- 2245
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Structural, elastic, electronic, and optical properties of the tricycle-like phosphoreneZhang, Yang / Wu, Zhi-Feng / Gao, Peng-Fei et al. | 2017
- 2251
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Modeling electrochromic poly-dioxythiophene-containing materials through TDDFTElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04130fWheeler, D. L et al. | 2017
- 2252
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Covalent functionalization of graphene oxide with porphyrin and porphyrin incorporated polymers for optical limitingDu, Yinlong / Dong, Ningning / Zhang, Menghan et al. | 2017
- 2259
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On the microscopic mechanism behind the purely orientational disorder-disorder transition in the plastic phase of 1-chloroadamantanePACS numbers: 33.15.Fm, 61.20.Ja, 61.20.−p, 61.25.−fVispa, A et al. | 2017
- 2261
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Small-angle scattering from the Cantor surface fractal on the plane and the Koch snowflakeCherny, Alexander Yu. / Anitas, Eugen M. / Osipov, Vladimir A. et al. | 2017
- 2269
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The enthalpies of formation of carbon nanomaterials as a key factor for understanding their structural featuresSuslova, E. V. / Savilov, S. V. / Ni, J. et al. | 2017
- 2276
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Oxidation, defunctionalization and catalyst life cycle of carbon nanotubes: a Raman spectroscopy viewChernyak, Sergei A. / Ivanov, Anton S. / Maslakov, Konstantin I. et al. | 2017
- 2281
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On the critical role of the substrate: the adsorption behaviour of tetrabenzoporphyrins on different metal surfacesElectronic supplementary information (ESI) available: The structure models of 2HTPTBP on Cu(111), the STM images of 2HTPTBP on Cu(110) after annealing and the atomic Cartesian coordinates for the calculated gas phase model. See DOI: 10.1039/c7cp03731gZhang, Liang et al. | 2017
- 2286
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The strongest CO binding and the highest C–O stretching frequencySaha, Ranajit / Pan, Sudip / Frenking, Gernot et al. | 2017
- 2597
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Inside back cover| 2017
- 2598
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Back cover| 2017
- 2294
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Oleylamine as a reducing agent in syntheses of magic-size clusters and monodisperse quantum dots: optical and photoconductivity studiesNingthoujam, R. S. / Gautam, Anurag / Padma, N. et al. | 2017
- 2304
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Interfacial water on organic substrates at cryogenic temperatures: hydrogen bonding and quantification in the submonolayer regimeHoudoux, D. / Houplin, J. / Amiaud, L. et al. | 2017
- 2313
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A new potential for methylammonium lead iodideHandley, C. M. / Freeman, C. L. et al. | 2017
- 2322
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A structure–property interplay between the width and height of cages and the static third order nonlinear optical responses for fullerenes: applying gamma density analysisWang, Li / Ye, Jin-Ting / Chen, He et al. | 2017
- 2332
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OH production from the photolysis of isoprene-derived peroxy radicals: cross-sections, quantum yields and atmospheric implicationsHansen, Robert F. / Lewis, Tom R. / Graham, Lee et al. | 2017
- 2346
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Ultrahigh-sensitive optical temperature sensing based on quasi-thermalized green emissions from Er:ZnOSenapati, Subrata / Kar Nanda, Karuna et al. | 2017
- 2353
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Broadband reflection in polymer stabilized cholesteric liquid crystal films with stepwise photo-polymerizationDuan, Man-yu / Cao, Hui / Wu, Yong et al. | 2017
- 2359
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Method to determine radiative and non-radiative defects applied to AgInS2–ZnS luminescent nanocrystalsChevallier, T. / Benayad, A. / Le Blevennec, G. et al. | 2017
- 2364
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Trends in water-promoted oxygen dissociation on the transition metal surfaces from first principlesYan, Ming / Huang, Zheng-Qing / Zhang, Yu et al. | 2017
- 2372
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Synergistic influence of inorganic oxides (ZrO2 and SiO2) with N2H4 to protect composite coatings obtained via plasma electrolyte oxidation on Mg alloyZoubi, Wail Al / Kamil, Muhammad Prisla / Ko, Young Gun et al. | 2017
- 2383
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Can multi-biaxial mesogenic mixtures favour biaxial nematics? A computer simulation studyQuerciagrossa, Lara / Ricci, Matteo / Berardi, Roberto et al. | 2017
- 2392
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Reactive collisions for NO(2P) + N(4S) at temperatures relevant to the hypersonic flight regimeDenis-Alpizar, O. / Bemish, R. / Meuwly, M. et al. | 2017
- 2392
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Reactive collisions for NO(2Π) + N(4S) at temperatures relevant to the hypersonic flight regimeDenis-Alpizar, Otoniel / Bemish, Raymond J. / Meuwly, Marku et al. | 2017
- 2402
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ψ-Phosphorene: a new allotrope of phosphoreneWang, Haidi / Li, Xingxing / Liu, Zhao et al. | 2017
- 2409
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Excited state proton transfer in 2prime-hydroxychalcone derivativesDommett, M. / Crespo-Otero, R. et al. | 2017
- 2409
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Excited state proton transfer in 2′-hydroxychalcone derivativesDommett, Michael / Crespo-Otero, Rachel et al. | 2017
- 2417
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Rational design of model Pd(ii)-catalysts for C–H activation involving ligands with charge-shift bonding characteristicsMa, Dongxia / Zhang, Congjie / Chen, Zhe-Ning et al. | 2017
- 2425
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Gold-supported two-dimensional cobalt oxyhydroxide (CoOOH) and multilayer cobalt oxide islandsFester, Jakob / Walton, Alex / Li, Zheshen et al. | 2017
- 2434
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The electronic character of PTCDA thin films in comparison to other perylene-based organic semi-conductors: ab initio-, TD-DFT and semi-empirical computations of the opto-electronic properties of large aggregatesBellinger, Daniel / Pflaum, Jen / Brüning, Christoph et al. | 2017
- 2449
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Structure and photoluminescence properties of a novel apatite green phosphor Ba5(PO4)2SiO4:Eu2+ excited by NUV lightDing, Xin / Wang, Yuhua et al. | 2017
- 2459
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Doping the cage. Re@Au11Pt and Ta@Au11Hg, as novel 18-ve trimetallic superatoms displaying a doped icosahedral golden cageMuñoz-Castro, Alvaro et al. | 2017
- 2466
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Theoretical investigation of gas-phase molecular complex formation between 2-hydroxy thiophenol and a water moleculeKumar Deb, Debojit / Sarkar, Biplab et al. | 2017
- 2479
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Pentagonal five-center four-electron p bond in ternary B3N2H5 cluster: an extension of the concept of three-center four-electron bondLi, D. Z. / Feng, L. Y. / Pei, L. et al. | 2017
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Pentagonal five-center four-electron π bond in ternary B3N2H5 cluster: an extension of the concept of three-center four-electron ω bondLi, Da-Zhi / Feng, Lin-Yan / Pei, Ling et al. | 2017
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Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory studyPrates Ramalho, João P. / Illas, Francesc / Gomes, José R. B. et al. | 2017
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The discrete nature of inhomogeneity: the initial stages and local configurations of TiOPc during bilayer growth on Ag(111)Fernandez, Laura / Thussing, Sebastian / Mänz, Alexander et al. | 2017
- 2503
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Sensitized ZnO nanorod assemblies to detect heavy metal contaminated phytomedicines: spectroscopic and simulation studiesBagchi, Damayanti / Maji, Tuhin Kumar / Sardar, Samim et al. | 2017
- 2514
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Incorporation of aspirin modulates the dynamical and phase behavior of the phospholipid membraneSharma, V. K. / Mamontov, E. / Ohl, M. et al. | 2017
- 2525
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Molecular qubits based on potentially nuclear-spin-free nickel ionsBader, K. / Schlindwein, S. H. / Gudat, D. et al. | 2017
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Halogen atom effect on the photophysical properties of substituted aza-BODIPY derivativesDe Simone, B. C. / Mazzone, G. / Pirillo, J. et al. | 2017
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Enhanced electrooxidation of glucose at nano-chitosan–NiOOH modified GC electrode: fuel blends and hydrocarbon impuritiesEl-Nagar, Gumaa A. / Roth, Christina et al. | 2017
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Correlating excited state and charge carrier dynamics with photovoltaic parameters of perylene dye sensitized solar cells: influences of an alkylated carbazole ancillary electron-donorLi, Yang / Wang, Junting / Yuan, Yi et al. | 2017
- 2557
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Second-order NLO responses of two-cavity inorganic electrides Lin@B20H26 (n = 1, 2): evolutions with increasing excess electron number and various B–B connection sites of B20H26Ma, Nana / Gong, Jinjin / Li, Shujun et al. | 2017
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Hierarchical nitrogen-doped porous graphene/reduced fluorographene/sulfur hybrids for high-performance lithium–sulfur batteriesLiu, Zhixuan / Li, Jie / Xiang, Jingwei et al. | 2017
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Photochemical behavior of biosupramolecular assemblies of photosensitizers, cucurbit[n]urils and albuminsCáceres, Javiera / Robinson-Duggon, José / Tapia, Anita et al. | 2017
- 2583
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Interactions of methanol, ethanol, and 1-propanol with polar and nonpolar species in water at cryogenic temperaturesSouda, Ryutaro et al. | 2017
- 2591
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On the character of the optical transitions in closed-shell transition metal oxides doped with Bi3+Amer, M. / Boutinaud, P. et al. | 2017
- 19533
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XUV/X-ray light and fast ions for ultrafast chemistryBolognesi, P et al. | 2017
- 19536
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A perspective for investigating photo-induced molecular dynamics from within with femtosecond free electron lasersBerrah, Nora et al. | 2017
- 19545
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Ab initio calculation of inelastic scatteringMoreno Carrascosa, Andrés et al. | 2017
- 19554
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Experimental investigation of the reaction of helium ions with dimethyl ether: stereodynamics of the dissociative charge exchange processCernuto, Andrea et al. | 2017
- 19566
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Theoretical investigation of proton collisions on prebiotic candidates: hydrogen cyanide polymersElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00826kBacchus-Montabonel, Marie-Christine et al. | 2017
- 19573
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A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scatteringVaz da Cruz, Vinícius et al. | 2017
- 19631
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Dissociation of cyclopropane in double ionization continuumOghbaie, Shabnam et al. | 2017
- 19646
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Generalized structural motif model for studying the thermodynamic stability of fullerenes: from C60 to graphene passing through giant fullerenesElectronic supplementary information (ESI) available: The derivation of eqn (3); the constraint for correct convergence to the graphene limit; elimination of linear dependence using the relationships among motif contributions; least-squares fit using the SVD method; the tube- and disk-shaped isomers considered in this work; the prediction performance of other models; the correction for largely aspherical fullerenes. See DOI: 10.1039/c7cp01598dWang, Yang et al. | 2017
- 19656
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Intrinsic and light-induced nonadiabatic phenomena in the NaI moleculeCsehi, András et al. | 2017
- 19665
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Ion-induced molecular growth in clusters of small hydrocarbon chainsGatchell, Michael et al. | 2017
- 19673
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Role of electronic correlations in photoionization of NO2 in the vicinity of the 2A1/2B2 conical intersectionBrambila, Danilo S et al. | 2017
- 19691
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Multiple electron capture from isolated protein poly-anions in collision with slow highly charged ionsMilosavljevi, A. R et al. | 2017
- 19722
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Modelling charge transfer processes in C2+-tetrahydrofuran collision for ion-induced radiation damage in DNA building blocksElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02100cErdmann, Ewa et al. | 2017
- 19733
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Impulsive laser-induced alignment of OCS molecules at FERMIDi Fraia, Michele et al. | 2017
- 19756
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2-Thiouracil intersystem crossing photodynamics studied by wavelength-dependent photoelectron and transient absorption spectroscopiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02258aSnchez-Rodrguez, Jos A et al. | 2017
- 19767
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Ultrafast charge dynamics in glycine induced by attosecond pulsesAyuso, David et al. | 2017
- 19777
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Electronic structure and time-dependent description of rotational predissociation of LiHJasik, P et al. | 2017
- 19784
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Towards the analysis of attosecond dynamics in complex systemsGao, C.-Z et al. | 2017
- 19815
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Ultrafast dynamics in the DNA building blocks thymidine and thymine initiated by ionizing radiationMånsson, E. P et al. | 2017
- 19822
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XUV-induced reactions in benzene on sub-10 fs timescale: nonadiabatic relaxation and proton migrationGalbraith, M. C. E et al. | 2017
- 19829
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Resonant dynamic Stark shift as a tool in strong-field quantum control: calculation and application for selective multiphoton ionization of sodiumBunjac, A et al. | 2017
- 19837
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Pumping and probing vibrational modulated coupled electronic coherence in HCN using short UV fs laser pulses: a 2D quantum nuclear dynamical studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02048avan den Wildenberg, S et al. | 2017
- 19847
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Limiting the valence: advancements and new perspectives on patchy colloids, soft functionalized nanoparticles and biomoleculesBianchi, Emanuela et al. | 2017
- 19869
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The exemplary role of nanoconfinement in the proton transfer from acids to ammoniaElectronic supplementary information (ESI) available: Supporting figures and tables. See DOI: 10.1039/c7cp03945jTripathy, Manoj K et al. | 2017
- 19881
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Gas-phase vibrational spectroscopy of triphenylamine: the effect of charge on structure and spectraElectronic supplementary information (ESI) available: Experimental constants of TPA, schematic representation of the torsional angle of TPA, calculated vibrational IR frequencies of TPA and TPA&z.rad;+ at the B3LYP/6-31++G(d,p) level of theory, and calculated proton affinity of TPA protomers. Vibrational projection analysis (ViPA) of TPA&z.rad;+ on TPA. See DOI: 10.1039/c7cp02638bMunshi, Musleh Uddin et al. | 2017
- 19916
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On the efficiency limit of ZnO/CH3NH3PbI3/CuI perovskite solar cellsMartynov, Yaroslav B et al. | 2017
- 19922
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Power output and carrier dynamics studies of perovskite solar cells under working conditionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02715jYu, Man et al. | 2017
- 19928
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Structure-property relationships in protic ionic liquids: a thermochemical studyElectronic supplementary information (ESI) available: pKa values of precursor species HA and of conjugated acid [HB]+ and corresponding ΔpKa values. Standard specific enthalpies of vaporization of amines and PILs. Standard molar enthalpies of solution of amines and PILs. Components of the ab initio W1-F12 enthalpies. Standard molar enthalpies of atomization and gas-phase standard molar enthalpies of formation of each amine, calculated by the W1-F12 procedure. CCSD(T)-F12a/3C(FIX)/cc-pVDZ-F12 energies and enthalpies, and DF-B3LYP-D3/cc-pVTZ based standard molar entropies of HOAc, amines, and PILs in the gas phase. Standard molar enthalpies of formation of the protonated amines and proton affinities of the neutral amines in the gas phase. See DOI: 10.1039/c7cp02230aReid, Joshua E. S. J et al. | 2017
- 19937
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Adsorption of galloyl catechin aggregates significantly modulates membrane mechanics in the absence of biochemical cuesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02771kMatsuzaki, Takahisa et al. | 2017
- 19948
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Effects of atomic vacancies and temperature on the tensile properties of single-walled MoS2 nanotubesElectronic supplementary information (ESI) available: The animation of evolution of the atomic structure in the tension process of MoS2 nanotubes is provided. The phase transition can be observed clearly in the animation. See DOI: 10.1039/c7cp02667fXiong, Qi-lin et al. | 2017
- 19959
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Effect of alkyl branches on the thermal stability of quaternary ammonium cations in organic electrolytes for electrochemical double layer capacitorsAhn, Yong Nam et al. | 2017
- 19967
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Database and new models based on a group contribution method to predict the refractive index of ionic liquidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03214eWang, Xinxin et al. | 2017
- 19975
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Magnetite hollow microspheres with a broad absorption bandwidth of 11.9 GHz: toward promising lightweight electromagnetic microwave absorptionShanenkov, Ivan et al. | 2017
- 19984
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Photochrome-doped organic films for photonic keypad locks and multi-state fluorescenceElectronic supplementary information (ESI) available: Additional information regarding photochrome synthesis and photophysical parameter calculations. See DOI: 10.1039/c7cp02818kRitchie, Chris et al. | 2017
- 19992
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Temperature and composition dependent phase transitions of lead-free piezoelectric (Bi0.5Na0.5)TiO3-BaTiO3 thin filmsZhou, Zhen et al. | 2017
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Ultrafast structural dynamics of photoexcited adenineElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03092dMondal, Sayan et al. | 2017
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Time-resolved photoelectron spectroscopy of IR-driven electron dynamics in a charge transfer model systemFalge, Mirjam et al. | 2017
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Single photon transient hot electron ionization of C60Hansen, K et al. | 2017
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Trapping-desorption and direct-scattering of formaldehyde at Au(111)Krüger, Bastian C et al. | 2017
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A neural network potential energy surface for the NaH2 system and dynamics studies on the H(2S) + NaH(X1Σ+) → Na(2S) + H2(X1Σg+) reactionWang, Shufen et al. | 2017
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Simulation of the experimental imaging results for the OH + CHD3 reaction with a simple and accurate theoretical approachElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04091aBonnet, Laurent et al. | 2017
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Local decomposition of imaginary polarizabilities and dispersion coefficientsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02399eHarczuk, Ignat et al. | 2017
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Interaction of molecular nitrogen with free-electron-laser radiationBanks, H. I. B et al. | 2017
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Probing the role of excited states in ionization of acetyleneDundas, Daniel et al. | 2017
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Lysine-based amino-functionalized lipids for gene transfection: the protonation state in monolayers at the air-liquid interfaceElectronic supplementary information (ESI) available: π/A-Isotherms and corresponding surface Gibbs elasticity, TRXF and XRR data. See DOI: 10.1039/c7cp03107fTassler, Stephanie et al. | 2017
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Effects of CO2 adsorption on proton migration on a hydrated ZrO2 surface: an ab initio molecular dynamics studyElectronic supplementary information (ESI) available: Time-averaged distribution of bond overlap population (OVP) between O atoms in each carbonate and H atoms during hydration reactions on a four-carbonate-terminated cubic ZrO2 (110) surface and time series of OVP between each O atom in a chelate-type bidentate carbonate and H atoms during the simulation (Fig. S1). Λ = [Zr-OH2]·[Zr-OH−] as a function of CO2 coverage (Fig. S2). Snapshots of atomic configurations illustrating H3O+ formation from Zr-OH2 during hydration reactions on the four-carbonate-terminated cubic ZrO2(110) surface (Fig. S3). Schematic image of site fractions of adsorbates as a function of the difference between pH and pHPZC on a carbonate-free surface (Fig. S4). See DOI: 10.1039/c7cp01650fSato, Ryuhei et al. | 2017
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Ultrafast dynamics and solvent-dependent deactivation kinetics of BODIPY molecular rotorsElectronic supplementary information (ESI) available: Determination of spectral maxima, additional fluorescence quantum yield measurements, time-correlated single photon counting measurements in MeCN and PMMA, additional details about vis-pump/vis-probe experiments and additional calculation details and vibrational mode assignment. See DOI: 10.1039/c7cp02037fSuhina, Tomislav et al. | 2017
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Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approachCapano, G et al. | 2017
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Time-resolved spectroscopic analysis of the light-energy harvesting mechanism in carbazole-dendrimers with a blue-phosphorescent Ir-complex coreElectronic supplementary information (ESI) available: Phosphorescence decay profiles, phosphorescence emission spectra, transient absorption of the core Ir-complex and singular values by SVD analysis. See DOI: 10.1039/c7cp01989kCho, Yang-Jin et al. | 2017