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
- 65
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Structures of seven molybdenum surfaces and their coverage dependent hydrogen adsorptionElectronic supplementary information (ESI) available: A detailed description of the atomistic thermodynamics method; effects of spin polarization (Table S1); slab thickness tests for surface energy calculations (Table S2); hydrogen chemical potential (Table S3); Bader charges of Mo surfaces (Table S4) as well as structures and energies of H atom adsorption on seven Mo surfaces (Fig. S1-S7). See DOI: 10.1039/c5cp07349aWang, Tao et al. | 2016
- 572
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Conformational ensemble of human α-synuclein physiological form predicted by molecular simulationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp04549eRossetti, G et al. | 2016
- 5720
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Evolution of magnetization due to asymmetric dimerization: theoretical considerations and application to aberrant oligomers formed by apoSOD12SHSekhar, Ashok / Bain, Alex D. / Rumfeldt, Jessica A. O. et al. | 2016
- 5707
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Deciphering conformational transitions of proteins by small angle X-ray scattering and normal mode analysisPanjkovich, Alejandro / Svergun, Dmitri I. et al. | 2016
- 585
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Analysis of the solution conformations of T4 lysozyme by paramagnetic NMR spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07196hChen, Jia-Liang et al. | 2016
- 586
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Investigation of the structural preference and flexibility of the loop residues in amyloid fibrils of the HET-s prionElectronic supplementary information (ESI) available: Time series of RMSD of the Cα atoms of the HET-s backbone from the energy-minimized HET-s trimer starting conformation for the HET-s core, its loops, the trimer and for the middle loop in water at 298 K (Fig. S1). Difference between the predicted and experimental Cα chemical shifts for the core (226-245, 262-281) and the loop (246-261) residues of the HET-s trimer at 298 K (Fig. S2). Atom-positional root-mean-square fluctuations (RMSF) of the HET-s trimer at 298 K (Fig. S3). Backbone N-H order parameters at 298 K (Fig. S4). Backbone Ni+n-Hi order parameters at 298 K (Fig. S5). Atomic contributions to the first five eigenvectors from the terminal, core and loop atoms of the HET-s trimer at 298 K (Fig. S6). Percentages of hydrogen bonds in the loops of molecule 1, 2 and 3 at 298 K (Table S1). Average Cα chemical shifts of the HET-s trimer and of the "free loop", and the experimental values (Table S2). See DOI: 10.1039/c6cp00057fDolenc, Jo ica et al. | 2016
- 587
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Insights into the allosteric regulation of Syk association with receptor ITAM, a multi-state equilibriumElectronic supplementary information (ESI) available: The mathematical descriptions and fitting procedures of models, error analysis, simulated changes of concentration of each species of each protein/ligand system. See DOI: 10.1039/c5cp05417fFeng, Chao et al. | 2016
- 591
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The origin of grain boundary capacitance in highly doped ceriaElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07032eSouza, Eduardo Caetano C et al. | 2016
- 591
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Unraveling origins of the heterogeneous curvature dependence of polypeptide interactions with carbon nanostructuresElectronic supplementary information (ESI) available: Snapshots of initial orientations of peptide-nanotube complexes used for MD simulations; temporal evolution of peptide-nanosurface contact area and interaction strengths of individual trajectories; peptide RMSD and backbone hydrogen bonding as a function of simulation time; protein-water pair correlation functions; secondary structure fractions; schematic representations of fragmented geometries of toluene and benzene-concave surfaces of SWCNT complexes; gas phase optimized geometries of ethane and methane with the concave surface of the SWCNT and graphene and convex surfaces of the SWCNT at the M062X/6-31G level of theory; gas phase optimized geometries of formic acid with the concave surface of the SWCNT and graphene and convex surfaces of the SWCNT; gas phase optimized geometries of toluene, ethane and propanamide with the concave surface of the SWCNT, graphene and convex surfaces of the SWCNT at the dispersion corrected B3LYP-D2/6-31G and B3LYP/6-31G levels of theory; molecular electrostatic potential isosurfaces of isolated nanotubes, isolated graphene, propanamide-CNS complexes, ethylammonium-CNS complexes and propanoate-CNS complexes; interaction energies of toluene and benzene with different walls of the concave surface of the SWCNT; C-O and C-N bond distances (in Å) in the amido group of propanamide in propanamide-CNS complexes and C-O bond distances (in Å) in the carboxylic group of propanoic acid in propanoic acid-CNS complexes; mulliken charges on all the atoms of the amido group of propanamide in propanamide-CNS complexes and the carboxylic group of propanoic acid in propanoic acid-CNS complexes; the interaction energy of ammonia with CNSs; interaction energies of toluene, ethane and propanamide with CNSs at the gas/B3LYP-D2/6-31G and gas/B3LYP/6-31G levels of theory; the difference in the HOMO-LUMO energy gap of optimized geometries of complexes and bare CNS; interaction energies of toluene, ethane, propanamide, ethylammonium and propanoate with CNSs at CPCM/M062X/6-31+G and CPCM/M062X/6-31++G levels of theory; coordinates of the optimized geometries. See DOI: 10.1039/c5cp04675kJana, Asis K et al. | 2016
- 595
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Stable water layers on solid surfacesElectronic supplementary information (ESI) available: More details on EELS analyses, and quantitative nanoparticle technique. See DOI: 10.1039/c5cp07866kHong, Ying-Jhan et al. | 2016
- 613
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Can alumina particles be formed from Al hydroxide in the circumstellar media? A first-principles chemical studyElectronic supplementary information (ESI) available: Molecular geometries and energies. See DOI: 10.1039/c5cp06676jÁlvarez-Barcia, Sonia et al. | 2016
- 621
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Intermolecular interactions and proton transfer in the hydrogen halide-superoxide anion complexesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp05878cLee, Sebastian J. R et al. | 2016
- 621
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Partitioning of mobile ions between ion exchange polymers and aqueous salt solutions: importance of counter-ion condensationElectronic supplementary information (ESI) available: Expressions for membrane mobile salt concentrations, membrane chemical structures and properties, co-ion concentrations in anion exchange membranes, MgCl2 and CaCl2 sorption in CR61 and AR103, and literature ion sorption equilibrium studies. See DOI: 10.1039/c5cp06747bKamcev, Jovan et al. | 2016
- 629
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Two-dimensional proton-detected 35Cl/1H correlation solid-state NMR experiment under fast magic angle sample spinning: application to pharmaceutical compoundsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp06042gPandey, Manoj Kumar et al. | 2016
- 6301
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Kinetics of the ClO + HO2 reaction over the temperature range T = 210–298 KWard, Michael K. M. / Rowley, David M. et al. | 2016
- 6032
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Electrochemical fabrication and interfacial charge-transfer process of Ni/GaN(0001) electrodesQin, Shuang-Jiao / Peng, Fei / Chen, Xue-Qing et al. | 2016
- 6330
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Back cover| 2016
- 637
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Specific ion modulated thermoresponse of poly(N-isopropylacrylamide) brushesElectronic supplementary information (ESI) available: Wafer and QCM sensor preparation, pNIPAM brush synthesis details, ellipsometric data fitting protocol and optical model, polymerisation growth kinetics, as well as sigmoidal fit parameters for all experiments with an example figure defining each parameter. See DOI: 10.1039/c5cp07468aHumphreys, Ben A et al. | 2016
- 647
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Transnitrosylation products of the dipeptide cysteinyl-cysteine: an examination by tandem mass spectrometry and density functional theoryElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp08014bButler, Matias et al. | 2016
- 6053
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Temperature-controlled spin filter and spin valve based on Fe-doped monolayer MoS2Zou, Fei / Zhu, Lin / Gao, Gaoying et al. | 2016
- 659
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Fullerene and corannulene derivatives acting as insulators of Cl− and BeH2Electronic supplementary information (ESI) available. See DOI: 10.1039/c5cp08046kMarín-Luna, Marta et al. | 2016
- 6069
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Mn concentration-dependent tuning of Mn2+ d emission of Zn1−xMnxTe nanocrystals grown in a glass systemSilva, Alessandra S. / Lourenço, Sidney A. / Dantas, Noelio O. et al. | 2016
- 677
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Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystalsElectronic supplementary information (ESI) available: Different R-O patterns of KBGeO6 and Li4B4Si8O24; band structures of KBGe2O6, Li4B4Si8O24, LaBSiO5, LaBGeO5, Rb4Ge3B6O17, RbGeB3O7 and Rb2GeB4O9; density of state (DOS) of KBGe2O6, Li4B4Si8O24, LaBSiO5, LaBGeO5, Rb4Ge3B6O17, RbGeB3O7 and Rb2GeB4O9. See DOI: 10.1039/c5cp07313hLi, Linping et al. | 2016
- 685
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The stacking dependent electronic structure and optical properties of bilayer black phosphorusElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07995kShu, Huabing et al. | 2016
- 5663
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Front cover| 2016
- 5664
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Inside front cover| 2016
- 5665
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Contents list| 2016
- 5684
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Exploring the conformational heterogeneity of biomolecules: theory and experimentsLuchinat, Claudio et al. | 2016
- 5686
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A critical assessment of methods to recover information from averaged dataRavera, Enrico / Sgheri, Luca / Parigi, Giacomo et al. | 2016
- 5702
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Conformational ensemble of human α-synuclein physiological form predicted by molecular simulationsRossetti, G. / Musiani, F. / Abad, E. et al. | 2016
- 5729
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Protein docking using an ensemble of spin labels optimized by intra-molecular paramagnetic relaxation enhancementSchilder, Jesika / Liu, Wei-Min / Kumar, Pravin et al. | 2016
- 5743
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Inter-helical conformational preferences of HIV-1 TAR-RNA from maximum occurrence analysis of NMR data and molecular dynamics simulationsAndrałojć, Witold / Ravera, Enrico / Salmon, Loïc et al. | 2016
- 5753
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Detection of correlated conformational fluctuations in intrinsically disordered proteins through paramagnetic relaxation interferenceKurzbach, D. / Vanas, A. / Flamm, A. G. et al. | 2016
- 5759
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Quantitative evaluation of positive φ angle propensity in flexible regions of proteins from three-bond J couplingsLee, Jung Ho / Ying, Jinfa / Bax, Ad et al. | 2016
- 5771
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Linkage-specific conformational ensembles of non-canonical polyubiquitin chainsCastañeda, Carlos A. / Chaturvedi, Apurva / Camara, Christina M. et al. | 2016
- 5789
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Multi-probe relaxation dispersion measurements increase sensitivity to protein dynamicsFenwick, R. Bryn / Oyen, David / Wright, Peter E. et al. | 2016
- 5799
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The use of the Rx spin label in orientation measurement on proteins, by EPRStevens, M. A. / McKay, J. E. / Robinson, J. L. S. et al. | 2016
- 5807
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Insights into the allosteric regulation of Syk association with receptor ITAM, a multi-state equilibriumFeng, Chao / Post, Carol Beth et al. | 2016
- 5819
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Pulsed EPR characterization of HIV-1 protease conformational sampling and inhibitor-induced population shiftsLiu, Zhanglong / Casey, Thomas M. / Blackburn, Mandy E. et al. | 2016
- 5832
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Bayesian inference of protein ensembles from SAXS dataAntonov, L. D. / Olsson, S. / Boomsma, W. et al. | 2016
- 5839
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Dynamics of GCN4 facilitate DNA interaction: a model-free analysis of an intrinsically disordered regionGill, Michelle L. / Byrd, R. Andrew / Palmer, III, Arthur G. et al. | 2016
- 5850
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Analysis of the solution conformations of T4 lysozyme by paramagnetic NMR spectroscopyChen, Jia-Liang / Yang, Yin / Zhang, Lin-Lin et al. | 2016
- 5860
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Investigation of the structural preference and flexibility of the loop residues in amyloid fibrils of the HET-s prionDolenc, Jožica / Meier, Beat H. / Rusu, Victor H. et al. | 2016
- 5867
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Insights into gas-phase reaction mechanisms of small carbon radicals using isomer-resolved product detectionTrevitt, Adam J. / Goulay, Fabien et al. | 2016
- 5883
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Progress in the theory of electrostatic interactions between charged particlesLindgren, Eric B. / Chan, Ho-Kei / Stace, Anthony J. et al. | 2016
- 5896
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Equation of state for water and its line of density maxima down to −120 MPaPallares, Gaël / Gonzalez, Miguel A. / Abascal, Jose Luis F. et al. | 2016
- 5901
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The origin of grain boundary capacitance in highly doped ceriaSouza, Eduardo Caetano C. / Goodenough, John B. et al. | 2016
- 5905
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Stable water layers on solid surfacesHong, Ying-Jhan / Tai, Lin-Ai / Chen, Hung-Jen et al. | 2016
- 5910
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Unraveling origins of the heterogeneous curvature dependence of polypeptide interactions with carbon nanostructuresJana, Asis K. / Tiwari, Mrityunjay K. / Vanka, Kumar et al. | 2016
- 5925
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High thermoelectric performance from optimization of hole-doped CuInTe2Zhou, Gang / Wang, Dong et al. | 2016
- 5932
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Tailoring the surface-oxygen defects of a tin dioxide support towards an enhanced electrocatalytic performance of platinum nanoparticlesManikandan, Maidhily / Tanabe, Toyokazu / Ramesh, Gubbala V. et al. | 2016
- 5938
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The nature of the silicaphilic fluorescence of PDMPOParambath, Mithun / Hanley, Quentin S. / Martin-Martinez, Francisco J. et al. | 2016
- 5938
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The nature of the silicaphilic fluorescence of PDMPOElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp05105cParambath, Mithun et al. | 2016
- 5949
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On the stability of manganese tris(β-diketonate) complexes as redox mediators in DSSCsCarli, Stefano / Benazzi, Elisabetta / Casarin, Laura et al. | 2016
- 5957
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Transitional hydrogen bonds in aqueous perchlorate solutionNieszporek, Krzysztof / Podkościelny, Przemysław / Nieszporek, Jolanta et al. | 2016
- 5964
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Electric dipole moments and chemical bonding of diatomic alkali–alkaline earth moleculesPototschnig, Johann V. / Hauser, Andreas W. / Ernst, Wolfgang E. et al. | 2016
- 5974
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Raman and DFT study of methimazole chemisorbed on gold colloidal nanoparticlesMuniz-Miranda, Maurizio / Muniz-Miranda, Francesco / Pedone, Alfonso et al. | 2016
- 5981
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Exploiting orientation-selective DEER: determining molecular structure in systems containing Cu(ii) centresBowen, Alice M. / Jones, Michael W. / Lovett, Janet E. et al. | 2016
- 5995
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Defect structure and optical phonon confinement in ultrananocrystalline BixSn1−xO2 (x = 0, 0.03, 0.05, and 0.08) synthesized by a sonochemical methodAswaghosh, L. / Manoharan, Divinah / Jaya, N. Victor et al. | 2016
- 6005
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Structures of seven molybdenum surfaces and their coverage dependent hydrogen adsorptionWang, Tao / Tian, Xinxin / Yang, Yong et al. | 2016
- 6013
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Structural transition upon hydrogenation of B20 at different charge states: from tubular to disk-like, and to cage-likeBai, Bing / Bai, Hui et al. | 2016
- 6021
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Partitioning of mobile ions between ion exchange polymers and aqueous salt solutions: importance of counter-ion condensationKamcev, Jovan / Galizia, Michele / Benedetti, Francesco M. et al. | 2016
- 6037
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Specific ion modulated thermoresponse of poly(N-isopropylacrylamide) brushesHumphreys, Ben A. / Willott, Joshua D. / Murdoch, Timothy J. et al. | 2016
- 6047
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Transnitrosylation products of the dipeptide cysteinyl–cysteine: an examination by tandem mass spectrometry and density functional theoryButler, Matia / Michael Siu, K. W. / Hopkinson, Alan C. et al. | 2016
- 6059
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Fullerene and corannulene derivatives acting as insulators of Cl− and BeH2Marín-Luna, Marta / Alkorta, Ibon / Elguero, José et al. | 2016
- 6077
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Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystalsLi, Linping / Yang, Zhihua / Lei, Bing-Hua et al. | 2016
- 6085
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The stacking dependent electronic structure and optical properties of bilayer black phosphorusShu, Huabing / Li, Yunhai / Niu, Xianghong et al. | 2016
- 6092
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Gas phase equilibrium structure of histamineTikhonov, Denis S. / Rykov, Anatolii N. / Grikina, Olga E. et al. | 2016
- 6103
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Can alumina particles be formed from Al hydroxide in the circumstellar media? A first-principles chemical studyÁlvarez-Barcia, Sonia / Flores, Jesús R. et al. | 2016
- 6113
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Highly exposed surface area of {001} facets dominated BiOBr nanosheets with enhanced visible light photocatalytic activityDuan, Fang / Wang, Xiaofeng / Tan, Tingting et al. | 2016
- 6122
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An ARXPS and ERXPS study of quaternary ammonium and phosphonium ionic liquids: utilising a high energy Ag Lα′ X-ray sourceBlundell, Rebecca K. / Delorme, Astrid E. / Smith, Emily F. et al. | 2016
- 6132
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Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab initio molecular dynamics simulationsChoudhary, Ashu / Chandra, Amalendu et al. | 2016
- 6146
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A multi-level quantum mechanics and molecular mechanics study of SN2 reaction at nitrogen: NH2Cl + OH− in aqueous solutionLv, Jing / Zhang, Jingxue / Wang, Dunyou et al. | 2016
- 6153
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Proton conductivity and phase transitions in 1,2,3-triazolePulst, Martin / Balko, Jen / Golitsyn, Yury et al. | 2016
- 6164
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Monte Carlo simulations of the static friction between two grafted polymer brushesMendonça, Ana C. F. / Goujon, Florent / Malfreyt, Patrice et al. | 2016
- 6175
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Superhalogen properties of BS2− and BSO−: photoelectron spectroscopy and theoretical calculationsZhao, Li-Juan / Xu, Hong-Guang / Feng, Gang et al. | 2016
- 6182
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Theoretical estimation of kinetic parameters for nucleophilic substitution reactions in solution: an application of a solution translational entropy modelHan, Ling-Li / Li, Shi-Jun / Fang, De-Cai et al. | 2016
- 6191
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Tuning the carrier concentration using Zintl chemistry in Mg3Sb2, and its implications for thermoelectric figure-of-meritBhardwaj, A. / Chauhan, N. S. / Goel, S. et al. | 2016
- 6201
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Intermolecular interactions and proton transfer in the hydrogen halide–superoxide anion complexesLee, Sebastian J. R. / Mullinax, J. Wayne / Schaefer, Henry F. et al. | 2016
- 6209
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Two-dimensional proton-detected 35Cl/1H correlation solid-state NMR experiment under fast magic angle sample spinning: application to pharmaceutical compoundsPandey, Manoj Kumar / Kato, Hiroshi / Ishii, Yuji et al. | 2016
- 6217
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P3HT:DiPBI bulk heterojunction solar cells: morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopyWinands, Thorsten / Böckmann, Marcu / Schemme, Thoma et al. | 2016
- 6228
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Time-resolved fluctuation during the photochemical reaction of a photoreceptor protein: phototropin1LOV2-linkerKuroi, Kunisato / Sato, Francielle / Nakasone, Yusuke et al. | 2016
- 6239
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Spectral assignments in the infrared absorption region and anomalous thermal hysteresis in the interband electronic transition of vanadium dioxide filmsZhang, Peng / Li, Mengjiao / Deng, Qinglin et al. | 2016
- 6247
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Large negative thermal expansion in non-perovskite lead-free ferroelectric Sn2P2S6Rong, Yangchun / Li, Menglei / Chen, Jun et al. | 2016
- 6252
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Hierarchical Cu pillar electrodes for electrochemical CO2 reduction to formic acid with low overpotentialChung, Jaehoon / Won, Da Hye / Koh, Jaekang et al. | 2016
- 6259
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A theoretical study on charge transport of dithiolene nickel complexesHuong, Vu Thi Thu / Tai, Truong Ba / Nguyen, Minh Tho et al. | 2016
- 6268
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Hierarchical mesoporous NiCo2O4 hollow nanocubes for supercapacitorsZheng, Chunrui / Cao, Chuanbao / Chang, Runling et al. | 2016
- 6275
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Aminophenol isomers unraveled by conformer-specific far-IR action spectroscopyYatsyna, Vasyl / Bakker, Daniël J. / Feifel, Raimund et al. | 2016
- 6284
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Dissipative particle dynamics simulation study of poly(2-oxazoline)-based multicompartment micelle nanoreactorChun, Byeong Jae / Fisher, Christina Clare / Jang, Seung Soon et al. | 2016
- 6291
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Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theoryLi, Xiaojun / Claes, Pieterjan / Haertelt, Marko et al. | 2016
- 6316
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Molecular structure and vibrations of NTCDA monolayers on Ag(111) from density-functional theory and infrared absorption spectroscopyTonner, Ralf / Rosenow, Phil / Jakob, Peter et al. | 2016
- 6329
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Inside back cover| 2016
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Structural transition upon hydrogenation of B20 at different charge states: from tubular to disk-like, and to cage-likeElectronic supplementary information (ESI) available: The AdNDP bonding patterns of the second low-lying isomer B20H4− (7.1) and the third low-lying isomer B20H4− (7.2) (Fig. S1). Optimized geometries of cage-like B20H6 and quasi-planar B20H6 at the B3LYP, with their symmetries, electronic states, and relative energies indicated in kcal mol−1 at CCSD(T) and B3LYP (in parentheses), respectively (Fig. S2). See DOI: 10.1039/c5cp07731aBai, Bing et al. | 2016
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Gas phase equilibrium structure of histamineElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07719bTikhonov, Denis S et al. | 2016