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
- 10000
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Nonadiabatic dynamics of injected holes in conjugated polymersRibeiro Junior, Luiz Antonio / da Cunha, Wiliam Ferreira et al. | 2017
- 12
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The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00852jTrepte, Kai et al. | 2017
- 19
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Positron insight into evolution of pore volume and penetration of the polymer network by n-heptane molecules in mesoporous XAD4Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00101kZaleski, Rados aw et al. | 2017
- 9900
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DFT study on the interfacial properties of vertical and in-plane BiOI/BiOIO3 hetero-structuresDai, Wen-Wu / Zhao, Zong-Yan et al. | 2017
- 114
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Effect of electrostatic polarization and bridging water on CDK2-ligand binding affinities calculated using a highly efficient interaction entropy methodElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00841dDuan, Lili et al. | 2017
- 128
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The effect of dynamical fluctuations of hydration structures on the absorption spectra of oxyluciferin anions in an aqueous solutionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01067bHiyama, Miyabi et al. | 2017
- 136
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Anomalously high Na+ and low Li+ mobility in intercalated Na2Ti6O13Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01138eLing, Chen et al. | 2017
- 151
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Evaporation induced nanoparticle - binder interaction in electrode film formationElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08897jLiu, Zhixiao et al. | 2017
- 10062
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Does water belong to the homologous series of hydroxyl compounds H(CH2)nOH?Świergiel, Jolanta / Jadżyn, Jan et al. | 2017
- 181
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Extended timescale 2D IR probes of proteins: p-cyanoselenophenylalanineElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00403fRamos, S et al. | 2017
- 187
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Inclusion of lipopeptides into the DMPC lipid bilayers prevents Aβ peptide insertionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01003fParikh, Niyati et al. | 2017
- 199
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Insights into the molecular interaction between two polyoxygenated cinnamoylcoumarin derivatives and human serum albuminElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00681kKhammari, Anahita et al. | 2017
- 9770
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A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H2OZuo, Junxiang / Zhao, Bin / Guo, Hua et al. | 2017
- 979
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Probing the bonding of CO to heteronuclear group 4 metal-nickel clusters by photoelectron spectroscopyElectronic supplementary information (ESI) available: Comparison of experimental and calculated results for MNi(CO)n− (M = Zr, Hf; n = 3-7) (Tables S1 and S2); time-of-flight mass spectrum of TiNi(CO)n− (Fig. S1); optimized structures of MNi(CO)n− (M = Zr, Hf; n = 3-7) (Fig. S2 and S3). See DOI: 10.1039/c7cp00171aZou, Jinghan et al. | 2017
- 1116
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Effects of spatial topologies and electron Fermi-level gradient on the photocatalytic efficiency of nano-particulate semiconductorsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00574aLiu, Baoshun et al. | 2017
- 1125
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The mechanism of hydrogen adsorption on transition metal dichalcogenides as hydrogen evolution reaction catalystElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00636eWang, Jinsong et al. | 2017
- 1133
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Assessment of van der Waals inclusive density functional theory methods for layered electroactive materialsElectronic supplementary information (ESI) available: Details of the calculation of redox potentials, tables with the values obtained for structural parameters and redox potentials, extra figures showing U-value dependence of the analyzed properties and link to DFT data records uploaded to the NoMaD repository. See DOI: 10.1039/c7cp00284jLozano, Ariel et al. | 2017
- 10153
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Preexisting domain motions underlie protonation-dependent structural transitions of the P-type Ca2+-ATPaseFernández-de Gortari, Eli / Espinoza-Fonseca, L. Michel et al. | 2017
- 1163
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Prediction of luciferase inhibitors by the high-performance MIEC-GBDT approach based on interaction energetic patternsElectronic supplementary information (ESI) available: Table S1. Averaged energetic contributions of the most important 10 residues with the highest time values; Fig. S1. distributions of (a) molecular weight (MW), (b) Alog P, (c) polar surface area (PSA) and (d) molecular polarizability (polar) for the selected non-inhibitors and non-inhibitors in the whole dataset; Fig. S2. the most important components for each MIEC matrix given by the GBDT algorithm; Fig. S3. the difference of the energetic contributions of the inhibitors (red) and those of the non-inhibitors (green) for the important residues. See DOI: 10.1039/c6cp08232gChen, Fu et al. | 2017
- 1177
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Effects of the locality of a potential derived from hybrid density functionals on Kohn-Sham orbitals and excited statesElectronic supplementary information (ESI) available: The atomization energy calculation result; excitation energy calculation results (orbital energy gap and TDDFT) from PBE0KLI, PBE0HF, and BH&H (KLI) for the Caricato set. See DOI: 10.1039/c7cp00704cKim, Jaewook et al. | 2017
- 1187
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Impact of graphyne on structural and dynamical properties of calmodulinElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00720eFeng, Mei et al. | 2017
- 10197
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Inside back cover| 2017
- 10198
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Back cover| 2017
- 9681
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Front cover| 2017
- 9682
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Inside front cover| 2017
- 9683
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Contents list| 2017
- 9698
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Advances in threshold photoelectron spectroscopy (TPES) and threshold photoelectron photoion coincidence (TPEPICO)Baer, Toma / Tuckett, Richard P. et al. | 2017
- 9724
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Anionic and cationic Hofmeister effects are non-additive for guanidinium saltsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00790fBalos, V et al. | 2017
- 9724
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Anionic and cationic Hofmeister effects are non-additive for guanidinium saltsBalos, V. / Bonn, M. / Hunger, J. et al. | 2017
- 9729
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Thermal conductivity of glassy GeTe4 by first-principles molecular dynamicsBouzid, Assil / Zaoui, Hayat / Luca Palla, Pier et al. | 2017
- 9733
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DNA capping agent control of electron transfer from silver nanoparticlesTanner, Eden E. L. / Sokolov, Stanislav V. / Young, Neil P. et al. | 2017
- 9733
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DNA capping agent control of electron transfer from silver nanoparticlesElectronic supplementary information (ESI) available: Three additional figures and a detailed experimental section. See DOI: 10.1039/c7cp01721aTanner, Eden E. L et al. | 2017
- 9739
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Distinct mechanisms for the upconversion of NaYF4:Yb3+,Er3+ nanoparticles revealed by stimulated emission depletionShin, Kyujin / Jung, Taeyoung / Lee, Eunsang et al. | 2017
- 9739
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Distinct mechanisms for the upconversion of NaYF4:Yb3+,Er3+ nanoparticles revealed by stimulated emission depletionElectronic supplementary information (ESI) available: The synthesis of β-NaYF4:Yb3+,Er3+ core/shell upconversion nanoparticles (UCNPs), experimental setup, emission spectrum, emission pathways of UCNPs, TEM images and size distribution histogram of the synthesized core/shell UCNPs and a movie showing the effect of ED beam on the upconversion emission in a colloidal solution. See DOI: 10.1039/c7cp00918fShin, Kyujin et al. | 2017
- 9745
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Nucleation and growth of 2D covalent organic frameworks: polymerization and crystallization of COF monomersKoo, B. T. / Heden, R. F. / Clancy, P. et al. | 2017
- 9745
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Nucleation and growth of 2D covalent organic frameworks: polymerization and crystallization of COF monomersElectronic supplementary information (ESI) available: Windows used in equilibrium path sampling calculations; additional reactions; quantum mechanical energy surface calculations; reaction free energy calculations; thermodynamic integration for solvent effects; OPLS force field parameterization. See DOI: 10.1039/c6cp08449dKoo, B. T et al. | 2017
- 9755
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The effect of the trans axial ligand of cobalt corroles on water oxidation activity in neutral aqueous solutionsElectronic supplementary information (ESI) available: Fig. S1-S20 and Table S1. CCDC 1522034. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6cp08495hXu, Liang et al. | 2017
- 9755
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The effect of the trans axial ligand of cobalt corroles on water oxidation activity in neutral aqueous solutionsXu, Liang / Lei, Haitao / Zhang, Zongyao et al. | 2017
- 9762
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Charge attachment induced transport - bulk and grain boundary diffusion of potassium in PrMnO3Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00198cMartin, Johannes et al. | 2017
- 9762
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Charge attachment induced transport – bulk and grain boundary diffusion of potassium in PrMnO3Martin, Johanne / Gräf, Melanie / Kramer, Thilo et al. | 2017
- 9778
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A quantum-rovibrational-state-selected study of the reaction in the collision energy range of 0.05–10.00 eV: translational, rotational, and vibrational energy effectsXu, Yuntao / Xiong, Bo / Chang, Yih-Chung et al. | 2017
- 9790
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Probing the bonding of CO to heteronuclear group 4 metal–nickel clusters by photoelectron spectroscopyZou, Jinghan / Xie, Hua / Yuan, Qinqin et al. | 2017
- 9798
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Automatic generation of reaction energy databases from highly accurate atomization energy benchmark setsMargraf, Johannes T. / Ranasinghe, Duminda S. / Bartlett, Rodney J. et al. | 2017
- 9806
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The effect of Sb-surfactant on GaInP CuPtB type ordering: assessment through dark field TEM and aberration corrected HAADF imagingColl, C. / Barrigón, E. / López-Conesa, L. et al. | 2017
- 9811
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The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methodsElectronic supplementary information (ESI) available: Computational details of QM/MM model and theoretical level (Cl− treatment and basis set dependency for energy and atomic charges), all the results for models 2 and 3 (molecular structures, energy profiles, pair interaction energies, UV-vis spectra, and relative energies along the reaction coordinates), RESP charges used for the MD calculations and the xyz coordinates for all the states (all the atoms in the QM region in models 1, 2 and 3). See DOI: 10.1039/c6cp08172jAbe, Yukihiro et al. | 2017
- 9811
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The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methodsAbe, Yukihiro / Shoji, Mitsuo / Nishiya, Yoshiaki et al. | 2017
- 9823
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The dynamics of solvation dictates the conformation of polyethylene oxide in aqueous, isobutyric acid and binary solutionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00526aDahal, Udaya R et al. | 2017
- 9823
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The dynamics of solvation dictates the conformation of polyethylene oxide in aqueous, isobutyric acid and binary solutionsDahal, Udaya R. / Dormidontova, Elena E. et al. | 2017
- 9833
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Potentiometric measurement of entropy change for lithium batteriesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08505aZhang, Xiao-Feng et al. | 2017
- 9833
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Potentiometric measurement of entropy change for lithium batteriesZhang, Xiao-Feng / Zhao, Yan / Patel, Yatish et al. | 2017
- 9843
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Controlling the formation process and atomic structures of single pyrazine molecular junction by tuning the strength of the metal–molecule interactionKaneko, Satoshi / Takahashi, Ryoji / Fujii, Shintaro et al. | 2017
- 9849
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Structural and energetic study of cation–π–cation interactions in proteinsPinheiro, Silvana / Soteras, Ignacio / Gelpí, Josep Llui et al. | 2017
- 9849
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Structural and energetic study of cation-π-cation interactions in proteinsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08448fPinheiro, Silvana et al. | 2017
- 9862
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Intrinsic point defects in buckled and puckered arsenene: a first-principles studyIordanidou, K. / Kioseoglou, J. / Afanas’ev, V. V. et al. | 2017
- 9872
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Simultaneous observation of surface- and edge-states of a 2D topological insulator through scanning tunneling spectroscopy and differential conductance imagingBhunia, Hrishikesh / Bar, Abhijit / Bera, Abhijit et al. | 2017
- 9872
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Simultaneous observation of surface- and edge-states of a 2D topological insulator through scanning tunneling spectroscopy and differential conductance imagingElectronic supplementary information (ESI) available: Experimental section, XPS analysis, and Fig. S1-S4. See DOI: 10.1039/c7cp00149eBhunia, Hrishikesh et al. | 2017
- 9879
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Crystallization of supercooled fenofibrate studied at ambient and elevated pressuresSzklarz, Grzegorz / Adrjanowicz, Karolina / Knapik-Kowalczuk, Justyna et al. | 2017
- 9889
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Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical studyCasanovas, Jordi / Zanuy, David / Alemán, Carlo et al. | 2017
- 9912
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Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transformBiswas, Sohag / Mallik, Bhabani S. et al. | 2017
- 9923
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Structural, electronic and mechanical properties of sp3-hybridized BN phasesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01302gZhou, Rulong et al. | 2017
- 9923
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Structural, electronic and mechanical properties of sp3-hybridized BN phasesZhou, Rulong / Dai, Jun / Cheng Zeng, Xiao et al. | 2017
- 9934
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A stochastic method for asphaltene structure formulation from experimental data: avoidance of implausible structuresDe León, Jennifer / Velásquez, Ana M. / Hoyos, Bibian A. et al. | 2017
- 9934
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A stochastic method for asphaltene structure formulation from experimental data: avoidance of implausible structuresElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06380bDe León, Jennifer et al. | 2017
- 9945
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Chemical states of 3d transition metal impurities in a liquid lead–bismuth eutectic analyzed using first principles calculationsHan, Jeong-Hwan / Oda, Takuji et al. | 2017
- 9957
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Ab initio calculation of the attempt frequency of oxygen diffusion in pure and samarium doped ceriaKoettgen, Julius et al. | 2017
- 9974
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Controlling the atomic distribution in PtPd nanoparticles: thermal stability and reactivity during NO abatementSchafer, D. / Castegnaro, M. V. / Gorgeski, A. et al. | 2017
- 9983
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Facile synthesis and characterization of a SnO2-modified LiNi0.5Mn1.5O4 high-voltage cathode material with superior electrochemical performance for lithium ion batteriesElectronic supplementary information (ESI) available: Rate performances, charge/discharge curves at 0.2C rate and typical discharge profiles at different C-rates of LNMO and LNMO@SnO2 with an electrode active material mass loading of ca. 4 mg cm−2 (Fig. S1); O 1s and C 1s XPS spectra of LNMO and LNMO@SnO2 electrodes at the discharged state after cycling at 2C rate for 10 cycles (Fig. S2). See DOI: 10.1039/c7cp00943gMa, Feng et al. | 2017
- 9983
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Facile synthesis and characterization of a SnO2-modified LiNi0.5Mn1.5O4 high-voltage cathode material with superior electrochemical performance for lithium ion batteriesMa, Feng / Geng, Fushan / Yuan, Anbao et al. | 2017
- 9992
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Effects of microsolvation on a SN2 reaction: indirect atomistic dynamics and weakened suppression of reactivityYang, Li / Liu, Xu / Zhang, Jiaxu et al. | 2017
- 9992
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Effects of microsolvation on a SN2 reaction: indirect atomistic dynamics and weakened suppression of reactivityElectronic supplementary information (ESI) available: H2O leaving time for trajectories at 0.32 eV collision energy and comparison with 300 K data. Product energy partitioned to internal excitation and velocity scattering angle distribution for the F−(H2O) + CH3I → CH3F + I− + H2O SN2 reaction in comparison to the unsolvated system. See DOI: 10.1039/c7cp00294gYang, Li et al. | 2017
- 10009
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Positron insight into evolution of pore volume and penetration of the polymer network by n-heptane molecules in mesoporous XAD4Zaleski, Radosław / Kierys, Agnieszka / Gorgol, Marek et al. | 2017
- 10020
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The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigationsTrepte, Kai / Schaber, Jana / Schwalbe, Sebastian et al. | 2017
- 10028
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The effect of dynamical fluctuations of hydration structures on the absorption spectra of oxyluciferin anions in an aqueous solutionHiyama, Miyabi / Shiga, Motoyuki / Koga, Nobuaki et al. | 2017
- 10036
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Anomalously high Na+ and low Li+ mobility in intercalated Na2Ti6O13Ling, Chen / Zhang, Ruigang et al. | 2017
- 10042
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Titanium dioxide nanotube membranes for solar energy conversion: effect of deep and shallow dopantsDing, Yuchen / Nagpal, Prashant et al. | 2017
- 10051
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Evaporation induced nanoparticle – binder interaction in electrode film formationLiu, Zhixiao / Wood, David L. / Mukherjee, Partha P. et al. | 2017
- 10069
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Interactions between charged particles with bathing multivalent counterions: experiments vs. dressed ion theoryKanduč, Matej / Moazzami-Gudarzi, Mohsen / Valmacco, Valentina et al. | 2017
- 10081
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Extended timescale 2D IR probes of proteins: p-cyanoselenophenylalanineRamos, S. / Scott, K. J. / Horness, R. E. et al. | 2017
- 10087
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Inclusion of lipopeptides into the DMPC lipid bilayers prevents Aβ peptide insertionParikh, Niyati / Klimov, Dmitri K. et al. | 2017
- 10099
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Insights into the molecular interaction between two polyoxygenated cinnamoylcoumarin derivatives and human serum albuminKhammari, Anahita / Saboury, Ali Akbar / Karimi-Jafari, Mohammad Hossein et al. | 2017
- 10116
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Effects of spatial topologies and electron Fermi-level gradient on the photocatalytic efficiency of nano-particulate semiconductorsLiu, Baoshun / Zhang, Rui et al. | 2017
- 10125
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The mechanism of hydrogen adsorption on transition metal dichalcogenides as hydrogen evolution reaction catalystWang, Jinsong / Liu, Jia / Zhang, Bao et al. | 2017
- 10133
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Assessment of van der Waals inclusive density functional theory methods for layered electroactive materialsLozano, Ariel / Escribano, Bruno / Akhmatskaya, Elena et al. | 2017
- 10140
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Effect of electrostatic polarization and bridging water on CDK2–ligand binding affinities calculated using a highly efficient interaction entropy methodDuan, Lili / Feng, Guoqiang / Wang, Xianwei et al. | 2017
- 10163
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Prediction of luciferase inhibitors by the high-performance MIEC-GBDT approach based on interaction energetic patternsChen, Fu / Sun, Huiyong / Liu, Hui et al. | 2017
- 10177
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Effects of the locality of a potential derived from hybrid density functionals on Kohn–Sham orbitals and excited statesKim, Jaewook / Hong, Kwangwoo / Hwang, Sang-Yeon et al. | 2017
- 10187
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Impact of graphyne on structural and dynamical properties of calmodulinFeng, Mei / Bell, David R. / Luo, Judong et al. | 2017
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Automatic generation of reaction energy databases from highly accurate atomization energy benchmark setsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00757dMargraf, Johannes T et al. | 2017
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The effect of Sb-surfactant on GaInP CuPtB type ordering: assessment through dark field TEM and aberration corrected HAADF imagingElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01125cColl, C et al. | 2017
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Titanium dioxide nanotube membranes for solar energy conversion: effect of deep and shallow dopantsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00774dDing, Yuchen et al. | 2017