PCCP. Physical Chemistry Chemical Physics - An International Journal
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
- 21
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Triple decker sandwiches and related compounds of the first row transition metals with cyclopentadienyl and hexafluorobenzene rings: remarkable effects of fluorine substitutionElectronic supplementary information (ESI) available: Tables S1-S7. Relative energies (ΔE, in kcal mol−1), numbers of imaginary vibrational frequencies with the finer (120, 974) integration grid (Nimag), M-M distances (Å), and spin 〈S2〉 values for the Cp2M2(μ-C6F6) (M = Ti, V, Cr, Mn, Fe, Co, Ni) structures. Tables S8 to S45: electronic energies and Cartesian coordinates of the optimized Cp2M2(μ-C6F6) (M = Ti, V, Cr, Mn, Fe, Co, Ni) structures by the B3LYP, B3LYP, and BP86 methods; complete Gaussian 03 reference (ref. 44). See DOI: 10.1039/c5cp01648gFeng, Xiangfei et al. | 2015
- 28
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Conformational preferences of monohydrated clusters of imidazole derivatives revisitedElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp02422fWategaonkar, Sanjay et al. | 2015
- 216
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Controlling charge injection properties in polymer field-effect transistors by incorporation of solution processed molybdenum trioxideElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03369aWei, Huai-xin et al. | 2015
- 20250
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Energy landscapes of a hairpin peptide including NMR chemical shift restraintsCarr, Joanne M. / Whittleston, Chris S. / Wade, David C. et al. | 2015
- 225
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Molecular features contributing to the lower viscosity of phosphonium ionic liquids compared to their ammonium analoguesElectronic supplementary information (ESI) available: Comparison of the reference dihedral energy potential surface and the force field energy potential surface. See DOI: 10.1039/c5cp00340gHunt, Patricia A et al. | 2015
- 231
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Ln3+-doped hydroxyapatite nanocrystals: controllable synthesis and cell imagingElectronic supplementary information (ESI) available: Proposed luminescence spectra, TEM, and XRD results of HAp:Eu3+ (or Tb3+) nanocrystals. See DOI: 10.1039/c5cp01845eLiu, Meiying et al. | 2015
- 20033
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Front cover| 2015
- 20034
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Inside front cover| 2015
- 20035
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Contents list| 2015
- 238
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Light-induced water splitting by titanium-tetrahydroxide: a computational studyElectronic supplementary information (ESI) available. Water splitting reaction in the ground state. A TDDFT study of the water H-abstraction reaction. The water splitting and direct O-O bond formation reactions driven by Ti(OH)4(H2O)1,2. Cartesian coordinates and energies of the reactants and intermediates. See DOI: 10.1039/c5cp01812avan Santen, Rutger et al. | 2015
- 20047
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Insights into collective cell behaviour from populations of coupled chemical oscillatorsTaylor, Annette F. / Tinsley, Mark R. / Showalter, Kenneth et al. | 2015
- 247
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Fabrication of hierarchical ZnO/CdS heterostructured nanocomposites for enhanced hydrogen evolution from solar water splittingElectronic supplementary information (ESI) available: FESEM image and TEM of native ZnO rods and particles, and the amount of the hydrogen evolved upon varying the concentration of sacrificial agent in the heterostructured nanocomposite under the optimized conditions. See DOI: 10.1039/c5cp02689jPal, Ujjwal et al. | 2015
- 261
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Facile synthesis of SnO2 nanocrystals anchored onto graphene nanosheets as anode materials for lithium-ion batteriesElectronic supplementary information (ESI) available: Additional Raman spectra, TGA curves, N2 adsorption-desorption isotherms and SEM images. See DOI: 10.1039/c5cp03305eWang, Chunru et al. | 2015
- 266
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Behaviour of NBD-head group labelled phosphatidylethanolamines in POPC bilayers: a molecular dynamics studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01596kPrates Ramalho, J. P et al. | 2015
- 293
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Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisoleElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp02461gTruhlar, Donald G et al. | 2015
- 2114
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Separation of benzene from mixtures with water, methanol, ethanol, and acetone: highlighting hydrogen bonding and molecular clustering influences in CuBTCElectronic supplementary information (ESI) available: This material provides (a) structural details of CuBTC, (b) configurational-bias Monte Carlo (CBMC) and molecular dynamics (MD) simulation methodologies including specification of force fields, (c) snapshots showing the location of adsorbed molecules within CuBTC framework, (d) 2-site and 3-site Langmuir-Freundlich fit parameters for unary isotherms, (e) data on radial distribution functions (RDF) to confirm H-bonding effects, (f) details of the methodology used to calculate activity coefficients from CBMC mixture simulations, and (g) details of IAST and RAST calculation procedures. Also uploaded are video animations of MD simulations of unary diffusivities in CuBTC wherein clustering effects are visualized. See DOI: 10.1039/c5cp02726hKrishna, Rajamani et al. | 2015
- 2125
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A first principles study of CO2 adsorption on α-SiO2(001) surfacesElectronic supplementary information (ESI) available: Additional figures, details on computational methodology, and key structures are given. See DOI: 10.1039/c5cp02279gMalyi, Oleksandr I et al. | 2015
- 20134
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The cis-isomer performs better than the trans-isomer in porphyrin-sensitized solar cells: interfacial electron transport and charge recombination investigationsLuo, Liyang / Ambre, Ram B. / Mane, Sandeep B. et al. | 2015
- 2144
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Electronic structures of bare and terephthalic acid adsorbed TiO2(110)-(1 × 2) reconstructed surfaces: origin and reactivity of the band gap statesElectronic supplementary information (ESI) available: Calculation of the coverage of TPA at each deposition step. See DOI: 10.1039/c5cp01298hZhao, Jin et al. | 2015
- 2154
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Facile synthesis of S, N co-doped carbon dots and investigation of their photoluminescence propertiesElectronic supplementary information (ESI) available: Detailed method for quantum yield measurement of the CDs and the result about influences of metal ions on CD fluorescence. See DOI: 10.1039/c5cp03498aZhang, Yue et al. | 2015
- 2168
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Interaction of l-alanyl-l-valine and l-valyl-l-alanine with organic vapors: thermal stability of clathrates, sorption capacity and the change in the morphology of dipeptide filmsElectronic supplementary information (ESI) available: QCM data for successive sensor experiments; TG/DSC/MS data for the studied dipeptides and products of their saturation with guest vapors; AFM images of the surface of thin film of dipeptide saturated with vapors. See DOI: 10.1039/c5cp03309hGorbatchuk, Valery V et al. | 2015
- 20178
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Deformation twinning and the role of amino acids and magnesium in calcite hardness from molecular simulationCôté, A. S. / Darkins, R. / Duffy, D. M. et al. | 2015
- 20185
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Investigation of nitriding and reduction processes in a nanocrystalline iron–ammonia–hydrogen system at 350 °CBartłomiej, Wilk / Arabczyk, Walerian et al. | 2015
- 2231
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Decomposition of O,S-dimethyl methylphosphonothiolate by ammonia on magnesium oxide: a theoretical study of catalytic detoxification of a chemical warfare agentElectronic supplementary information (ESI) available: The Cartesian coordinates for optimized geometries in gas phases for all the species, ZPVE, thermochemical parameters, NBO, AIM values are given. See DOI: 10.1039/c5cp02442kDas, Abhijit K et al. | 2015
- 2259
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Phase field modelling of spinodal decomposition in the oil/water/asphaltene systemKvamme, Bjørn et al. | 2015
- 2281
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Photo-thermal effects in gold nanoparticles dispersed in thermotropic nematic liquid crystalsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01377aPalermo, Giovanna et al. | 2015
- 2288
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Colorimetric and fluorimetric response of Schiff base molecules towards fluoride anion, solution test kit fabrication, logical interpretations and DFT-D3 studyElectronic supplementary information (ESI) available: Experimental details of P1 and P2 preparation. Crystallographic details of P2, ESI-MS and 1H-NMR of P1 and P2 are provided. DFT calculation details, coordinates used for P1 and P2 has been provided. Details regarding cell images are accounted. CCDC 1043089 (P2). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5cp02525gMukhopadhyay, Subhra Kanti et al. | 2015
- 2338
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Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03155aLi, Jian-Li et al. | 2015
- 20361
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Tunable dipole induced hydrogen bonds between a hydrogen molecule and alkali halidesZhu, Haiyan / Huang, Bolong / Li, Jianfu et al. | 2015
- 2368
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Coupling effect between the structure and surface characteristics of electrospun carbon nanofibres on the electrochemical activity towards the VO2+/VO2+ redox coupleElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp02952jGao, Zhenguo et al. | 2015
- 2376
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Flexible band gap tuning of hexagonal boron nitride sheets interconnected by acetylenic bondsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp02346gLuo, Youhua et al. | 2015
- 2391
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Computational screening for effective Ge1−xSix nanowire photocatalystElectronic supplementary information (ESI) available: Computational details for DFT calculations; computational details for the cluster expansion method; complete list of stable nanowire configurations; formation energies of nanowire configurations; table comparing the band alignments of symmetric and asymmetric core-shell nanowires; scaling relationship between PBE and HSE band edges; and effective cluster interactions. See DOI: 10.1039/c5cp03077cTan, Teck L et al. | 2015
- 20416
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Formation mechanisms and yields of small imidazoles from reactions of glyoxal with NH4+ in water at neutral pHMaxut, A. / Nozière, B. / Fenet, B. et al. | 2015
- 20425
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Correction: A novel benzoxazine/cyanate ester blend with sea-island phase structuresLi, Xiaodan / Luo, Xiaoyong / Gu, Yi et al. | 2015
- 20427
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Back cover| 2015
- 20056
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How far can a single hydrogen bond tune the spectral properties of the GFP chromophore?Kiefer, Hjalte V. / Lattouf, Elie / Persen, Natascha W. et al. | 2015
- 20061
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Facile synthesis of SnO2 nanocrystals anchored onto graphene nanosheets as anode materials for lithium-ion batteriesZhang, Yanjun / Jiang, Li / Wang, Chunru et al. | 2015
- 20066
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Behaviour of NBD-head group labelled phosphatidylethanolamines in POPC bilayers: a molecular dynamics studyFilipe, Hugo A. L. / Santos, Lennon S. / Prates Ramalho, J. P. et al. | 2015
- 20080
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Conformational preferences of monohydrated clusters of imidazole derivatives revisitedBhattacherjee, Aditi / Wategaonkar, Sanjay et al. | 2015
- 20093
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Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisoleLi, Shaohong L. / Xu, Xuefei / Truhlar, Donald G. et al. | 2015
- 20100
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Triple decker sandwiches and related compounds of the first row transition metals with cyclopentadienyl and hexafluorobenzene rings: remarkable effects of fluorine substitutionGong, Shida / Luo, Qiong / Feng, Xiangfei et al. | 2015
- 20114
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Separation of benzene from mixtures with water, methanol, ethanol, and acetone: highlighting hydrogen bonding and molecular clustering influences in CuBTCGutiérrez-Sevillano, Juan José / Calero, Sofia / Krishna, Rajamani et al. | 2015
- 20125
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A first principles study of CO2 adsorption on α-SiO2(001) surfacesMalyi, Oleksandr I. / Thiyam, Priyadarshini / Boström, Mathia et al. | 2015
- 20144
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Electronic structures of bare and terephthalic acid adsorbed TiO2(110)-(1 × 2) reconstructed surfaces: origin and reactivity of the band gap statesZhang, Wenhua / Liu, Liming / Wan, Li et al. | 2015
- 20154
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Facile synthesis of S, N co-doped carbon dots and investigation of their photoluminescence propertiesZhang, Yue / He, Junhui et al. | 2015
- 20160
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Controlling charge injection properties in polymer field-effect transistors by incorporation of solution processed molybdenum trioxideLong, Dang Xuan / Xu, Yong / Wei, Huai-xin et al. | 2015
- 20168
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Interaction of l-alanyl-l-valine and l-valyl-l-alanine with organic vapors: thermal stability of clathrates, sorption capacity and the change in the morphology of dipeptide filmsZiganshin, Marat A. / Gubina, Nadezhda S. / Gerasimov, Alexander V. et al. | 2015
- 20194
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Exploring electron pair behaviour in chemical bonds using the extracule densityProud, Adam J. / Mackenzie, Dalton E. C. K. / Pearson, Jason K. et al. | 2015
- 20205
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Molecular features contributing to the lower viscosity of phosphonium ionic liquids compared to their ammonium analoguesScarbath-Evers, Laura Katharina / Hunt, Patricia A. / Kirchner, Barbara et al. | 2015
- 20217
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Important issues facing model-based approaches to tunneling transport in molecular junctionsBâldea, Ioan et al. | 2015
- 20231
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Decomposition of O,S-dimethyl methylphosphonothiolate by ammonia on magnesium oxide: a theoretical study of catalytic detoxification of a chemical warfare agentSahu, Chandan / Ghosh, Deepanwita / Sen, Kaushik et al. | 2015
- 20274
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Fourier transform microwave spectroscopy of Ac-Ser-NH2: the role of side chain interactions in peptide foldingCabezas, Carlo / Robben, Martinus A. T. / Rijs, Anouk M. et al. | 2015
- 20281
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Photo-thermal effects in gold nanoparticles dispersed in thermotropic nematic liquid crystalsPezzi, Luigia / De Sio, Luciano / Veltri, Alessandro et al. | 2015
- 20288
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Colorimetric and fluorimetric response of Schiff base molecules towards fluoride anion, solution test kit fabrication, logical interpretations and DFT-D3 studyGhosh, Pritam / Roy, Biswajit Gopal / Jana, Saibal et al. | 2015
- 20296
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A theoretical study of sum-frequency generation for chiral solutions near electronic resonanceZheng, Ren-hui / Wei, Wen-mei / Shi, Qiang et al. | 2015
- 20301
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Ln3+-doped hydroxyapatite nanocrystals: controllable synthesis and cell imagingZheng, Xiaoyan / Liu, Meiying / Hui, Junfeng et al. | 2015
- 20308
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Light-induced water splitting by titanium-tetrahydroxide: a computational studyKazaryan, Andranik / van Santen, Rutger / Baerends, Evert Jan et al. | 2015
- 20322
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Enhanced energy transfer efficiency and stability of europium β-diketonate complex in ionic liquid-based lyotropic liquid crystalsYi, Sijing / Wang, Jiao / Chen, Xiao et al. | 2015
- 20331
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The Interplay of manganese and nitrate in hydroxyapatite nanoparticles as revealed by pulsed EPR and DFTGafurov, Marat / Biktagirov, Timur / Mamin, Georgy et al. | 2015
- 20338
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Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case studyLi, Miao-Miao / Li, Jin-Feng / Bai, Hongcun et al. | 2015
- 20347
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Electromagnetic interference shielding in 1–18 GHz frequency and electrical property correlations in poly(vinylidene fluoride)–multi-walled carbon nanotube compositesKumar, G. Sudheer / Vishnupriya, D. / Joshi, Anupama et al. | 2015
- 20368
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Coupling effect between the structure and surface characteristics of electrospun carbon nanofibres on the electrochemical activity towards the VO2+/VO2+ redox coupleWei, Guanjie / Gao, Zhenguo / Wei, Zengfu et al. | 2015
- 20376
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Flexible band gap tuning of hexagonal boron nitride sheets interconnected by acetylenic bondsZhang, Hongyu / Luo, Youhua / Feng, Xiaojuan et al. | 2015
- 20382
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Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001)Laporte, Sara / Finocchi, Fabio / Paulatto, Lorenzo et al. | 2015
- 20391
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Computational screening for effective Ge1−xSix nanowire photocatalystTan, Teck L. / Ng, Man-Fai et al. | 2015
- 20398
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Substrate effects on Li+ electrodeposition in Li secondary batteries with a competitive kinetics modelXu, Qian / Yang, Yifu / Shao, Huixia et al. | 2015
- 20407
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Fabrication of hierarchical ZnO/CdS heterostructured nanocomposites for enhanced hydrogen evolution from solar water splittingMukhopadhyay, Soumita / Mondal, Indranil / Pal, Ujjwal et al. | 2015
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Exploring electron pair behaviour in chemical bonds using the extracule densityElectronic supplementary information (ESI) available: Extracules of second row hydrides. See DOI: 10.1039/c5cp03280fPearson, Jason K et al. | 2015
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Electromagnetic interference shielding in 1-18 GHz frequency and electrical property correlations in poly(vinylidene fluoride)-multi-walled carbon nanotube compositesElectronic supplementary information (ESI) available: Functionalization of MWNT characterized by FTIR, Raman, and TGA and TEM images are presented in Fig. S1 and S2. Impedance studies of MWNT pellets are presented in Fig. S3. Torque measurements of PVDF and composites during melt-mixing are presented in Fig. S4 and S5. Optical images of compression molded film samples are presented in Fig. S6. Schematic diagram of PVDF composite preparation and characterization are presented in Fig. S7. Graphical representation of EMI shielding is presented in Fig. S8. FOM results of the composites are presented in Table S1. See DOI: 10.1039/c5cp02585kJoshi, Anupama et al. | 2015
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Fourier transform microwave spectroscopy of Ac-Ser-NH2: the role of side chain interactions in peptide foldingElectronic supplementary information (ESI) available: Calculated spectroscopic parameters for conformers of Ac-Ser-NH2 at the B3LYP/6-311++G(d,p) level of theory, measured frequencies for the nuclear quadrupole coupling hyperfine components and splittings for the A-E internal rotation components of the Ceq7-I conformer of Ac-Ser-NH2 together with the Cartesian coordinates for the ab initio predicted geometry of theory for the observed conformer of Ac-Ser-NH2. See DOI: 10.1039/c5cp02654gRobben, Martinus A. T et al. | 2015
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Enhanced energy transfer efficiency and stability of europium β-diketonate complex in ionic liquid-based lyotropic liquid crystalsElectronic supplementary information (ESI) available: Details on the calculation method of LLC structure parameters and luminescent parameters are provided. Luminescence decay curves of samples at different states and FTIR spectrum of pure europium complexes are also included. See DOI: 10.1039/c5cp03659cYi, Sijing et al. | 2015
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Important issues facing model-based approaches to tunneling transport in molecular junctionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp02595hBâldea, Ioan et al. | 2015
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How far can a single hydrogen bond tune the spectral properties of the GFP chromophore?Electronic supplementary information (ESI) available: Additional information on the experimental techniques and theoretical methods. See DOI: 10.1039/c5cp02764kKiefer, Hjalte V et al. | 2015