PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
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
- 155
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II. Dissociation free energies in drug-receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligandsElectronic supplementary information (ESI) available: Dissociation free energy in systems with two competing binding poses. Force field parameters for the FK506 ligand. Preparation of the starting structures of the FKBP12 complexes. EDU-HREM scaling protocol for the FKBP12 bound states. Binding patterns for the FKBP12 (native and I56D) bound states. The FK506-FKBP12(I56D) system. See DOI: 10.1039/c5cp05521kNerattini, Francesca et al. | 2016
- 156
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Salt effects on the picosecond dynamics of lysozyme hydration water investigated by terahertz time-domain spectroscopy and an insight into the Hofmeister series for protein stability and solubilityElectronic supplementary information (ESI) available: Lysozyme structure characterization using Fourier transform infrared spectroscopy, lysozyme concentration dependence of the absorption coefficient of the lysozyme aqueous solution, and enlarged plots showing the absorption coefficient of lysozyme−salt mixed aqueous solutions in Fig. 3. See DOI: 10.1039/c5cp06324hAoki, Katsuyoshi et al. | 2016
- 157
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Fractional electron number, temperature, and perturbations in chemical reactionsMiranda-Quintana, Ramón Alain et al. | 2016
- 14810
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Quasiparticle and excitonic gaps of one-dimensional carbon chainsMostaani, E. / Monserrat, B. / Drummond, N. D. et al. | 2016
- 1484
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Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregatesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00231eMedrano, Carlos R et al. | 2016
- 14850
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A molecular dynamics study of the ionic liquid, choline acetateWillcox, Jon A. L. / Kim, Hyunjin / Kim, Hyung J. et al. | 2016
- 14805
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Robust band gap of TiS3 nanofilmsKang, Jun / Wang, Lin-Wang et al. | 2016
- 1496
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Electrochemical activity and high ionic conductivity of lithium copper pyroborate Li6CuB4O10Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01581fStrauss, Florian et al. | 2016
- 1497
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Mechanisms of charge accumulation in the dark operation of perovskite solar cellsElectronic supplementary information (ESI) available: Details of experiments and additional supplementary figures. See DOI: 10.1039/c6cp01427eRipolles, Teresa S et al. | 2016
- 1498
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On the gas phase fragmentation of protonated uracil: a statistical perspectiveElectronic supplementary information (ESI) available: Computational details of the TSSCDS method, electronic energies, optimized geometries and vibrational frequencies of the stationary points of the system, details of the kinetic calculations, comparison of the PM7 and DFT results and energy distributions of protonated uracil after colliding with Ar. See DOI: 10.1039/c6cp01657jRossich Molina, Estefanía et al. | 2016
- 15110
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Markedly different adsorption behaviors of gas molecules on defective monolayer MoS2: a first-principles studyLi, Hongxing / Huang, Min / Cao, Gengyu et al. | 2016
- 1512
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Enhancement of island size by dynamic substrate disorder in simulations of graphene growthElectronic supplementary information (ESI) available: Videos of island growth on surfaces with no noise, static roughness and dynamic roughness. See DOI: 10.1039/c6cp00788kEnstone, Gwilym et al. | 2016
- 15170
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The first UV absorption band of l-tryptophan is not due to two simultaneous orthogonal electronic transitions differing in the dipole momentCatalán, Javier et al. | 2016
- 15019
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Oxygen diffusion in ThO2–CeO2 and ThO2–UO2 solid solutions from atomistic calculationsAidhy, Dilpuneet S. et al. | 2016
- 1525
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Origin of non-linearity in phase solubility: solubilisation by cyclodextrin beyond stoichiometric complexationNicol, Thomas W. J et al. | 2016
- 1525
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Synthesis, photophysical, electrochemical and electrochemiluminescence properties of A2B2 zinc porphyrins: the effect of π-extended conjugationElectronic supplementary information (ESI) available: Additional experimental and simulated voltammograms, polymerization of porphyrin 4, voltammograms for ECL experiments, ECL efficiency, and NMR spectra of porphyrin 9. See DOI: 10.1039/c6cp01926aGalván-Miranda, Elizabeth K et al. | 2016
- 1526
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Fabrication of mixed phase TiO2 heterojunction nanorods and their enhanced photoactivitiesElectronic supplementary information (ESI) available: General characterization, photocatalytic dye degradation and time resolved experiments, dye degradation plots, Raman spectra, hydrogen production and LSV plots, and results. See DOI: 10.1039/c6cp00486eTiwari, Amritanjali et al. | 2016
- 15304
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Electrochemical interfacial influences on deoxygenation and hydrogenation reactions in CO reduction on a Cu(100) surfaceSheng, Tian / Lin, Wen-Feng / Sun, Shi-Gang et al. | 2016
- 1539
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Valley polarization and p-/n-type doping of monolayer WTe2 on top of Fe3O4(111)PACS number: 73.20.-r, 73.22.-f, 75.47.Lx.Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01986bSong, Yan et al. | 2016
- 15406
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Nuclear size effects in vibrational spectraAlmoukhalalati, Adel / Shee, Avijit / Saue, Trond et al. | 2016
- 1546
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A tryptophan-containing fluorescent intramolecular complex as a designer peptidic proton sensorElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01912aHaridas, V et al. | 2016
- 15460
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Back cover| 2016
- 1554
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D-A-D-type narrow-bandgap small-molecule photovoltaic donors: pre-synthesis virtual screening using density functional theoryElectronic supplementary information (ESI) available: Detailed calculations (dihedral energy curves between units, Cartesian coordinates of optimized structures, and solvation effects) and experiment (methods and results). See DOI: 10.1039/c5cp07536jGim, Yeongrok et al. | 2016
- 14733
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Front cover| 2016
- 14734
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Inside front cover| 2016
- 14735
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Contents list| 2016
- 14757
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Dispelling some myths about the CO2 solubility in ionic liquidsCarvalho, P. J. / Kurnia, K. A. / Coutinho, J. A. P. et al. | 2016
- 14772
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A simultaneous one pot synthesis of two fractal structures via swapping two fractal reaction kinetic statesGhosh, Subrata / Dutta, Mrinal / Ray, Kanad et al. | 2016
- 14776
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The structural and dynamical aspects of boron nitride nanotubes under high velocity impactsMachado, Leonardo D. / Ozden, Sehmu / Tiwary, ChandraSekhar et al. | 2016
- 14782
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Surface modification of battery electrodes via electroless deposition with improved performance for Na-ion batteriesLahiri, Abhishek / Olschewski, Mark / Gustus, René et al. | 2016
- 14787
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Adsorption of indole and quinoline from a model fuel on functionalized MIL-101: effects of H-bonding and coordinationSeo, Pill Won / Ahmed, Imteaz / Jhung, Sung Hwa et al. | 2016
- 14795
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Connectivity matters – ultrafast isomerization dynamics of bisazobenzene photoswitchesSlavov, Chavdar / Yang, Chong / Schweighauser, Luca et al. | 2016
- 14822
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Characterization of water dissociation on α-Al2O3(11[combining macron]02): theory and experimentWirth, Jonas et al. | 2016
- 14822
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Characterization of water dissociation on α-Al2O3(11&cmb.macr;02): theory and experimentElectronic supplementary information (ESI) available: Details of sample preparation and characterisation, details of VSF spectrometer, review of detailed theory connection measured vibrational sum frequency intensity and molecular orientation and additional parameters describing computed molecular structure. See DOI: 10.1039/c6cp01397jWirth, Jonas et al. | 2016
- 14822
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Characterization of water dissociation on α-Al2O3(11&cmb.macr;02): theory and experimentWirth, Jona / Kirsch, Harald / Wlosczyk, Sebastian et al. | 2016
- 14822
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Characterization of water dissociation on a-Al2O3(11&cmb.macr;02): theory and experimentWirth, J. / Kirsch, H. / Wlosczyk, S. et al. | 2016
- 14833
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Influence of strain on water adsorption and dissociation on rutile TiO2(110) surfaceYang, Long / Shu, Da-Jun / Li, Shao-Chun et al. | 2016
- 14840
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Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregatesMedrano, Carlos R. / Oviedo, M. Belén / Sánchez, Cristián G. et al. | 2016
- 14859
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Ruthenium and ruthenium oxide nanofiber supports for enhanced activity of platinum electrocatalysts in the methanol oxidation reactionAn, Geon-Hyoung / Lee, Eun-Hwan / Ahn, Hyo-Jin et al. | 2016
- 14867
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Solvation structure around the Li+ ion in succinonitrile–lithium salt plastic crystalline electrolytesShen, Yuneng / Deng, Gang-Hua / Ge, Chuanqi et al. | 2016
- 14874
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Oversolubility in the microvicinity of solid–solution interfacesBergonzi, Isabelle / Mercury, Lionel / Simon, Patrick et al. | 2016
- 14886
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Controlling electronic effects and intermolecular packing in contorted polyaromatic hydrocarbons (c-PAHs): towards high mobility field effect transistorsBhattacharyya, Kalishankar / Mukhopadhyay, Titas Kumar / Datta, Ayan et al. | 2016
- 14894
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Structural effect of glyme–Li+ salt solvate ionic liquids on the conformation of poly(ethylene oxide)Chen, Zhengfei / McDonald, Samila / Fitzgerald, Paul A. et al. | 2016
- 14904
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Charge carrier kinetics of carbon nitride colloid: a femtosecond transient absorption spectroscopy studyZhang, Huiyu / Chen, Yaping / Lu, Rong et al. | 2016
- 14911
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Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamicsLiu, Xiandong / Cheng, Jun / Lu, Xiancai et al. | 2016
- 14918
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Chemical vapor deposition of MoS2 layers from Mo–S–C–O–H system: thermodynamic modeling and validationDhar, Sukanya / Kranthi Kumar, V. / Choudhury, Tanushree H. et al. | 2016
- 14927
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First-principles study of thermal properties of boropheneSun, Hongyi / Li, Qingfang / Wan, X. G. et al. | 2016
- 14933
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Correlating structure and electronic band-edge properties in organolead halide perovskites nanoparticlesZhu, Qiushi / Zheng, Kaibo / Abdellah, Mohamed et al. | 2016
- 14941
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A comprehensive picture of the ultrafast excited-state dynamics of retinalFlender, Oliver / Scholz, Mirko / Hölzer, Jona et al. | 2016
- 14949
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Pair correlations that link the hydrophobic and Hofmeister effectsBesford, Quinn Alexander / Liu, Maoyuan / Gray-Weale, Angu et al. | 2016
- 14960
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Electrochemical activity and high ionic conductivity of lithium copper pyroborate Li6CuB4O10Strauss, Florian / Rousse, Gwenaëlle / Alves Dalla Corte, Daniel et al. | 2016
- 14970
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Mechanisms of charge accumulation in the dark operation of perovskite solar cellsRipolles, Teresa S. / Baranwal, Ajay K. / Nishinaka, Koji et al. | 2016
- 14976
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Final rotational state distributions from NO(vi = 11) in collisions with Au(111): the magnitude of vibrational energy transfer depends on orientation in molecule–surface collisionsKrüger, Bastian C. / Bartels, Nil / Wodtke, Alec M. et al. | 2016
- 14980
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On the gas phase fragmentation of protonated uracil: a statistical perspectiveRossich Molina, Estefanía / Salpin, Jean-Yve / Spezia, Riccardo et al. | 2016
- 14991
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I. Dissociation free energies of drug–receptor systems via non-equilibrium alchemical simulations: a theoretical frameworkProcacci, Piero et al. | 2016
- 15005
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II. Dissociation free energies in drug–receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligandsNerattini, Francesca / Chelli, Riccardo / Procacci, Piero et al. | 2016
- 15025
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Synthesis, photophysical, electrochemical and electrochemiluminescence properties of A2B2 zinc porphyrins: the effect of π-extended conjugationGalván-Miranda, Elizabeth K. / Castro-Cruz, Hiram M. / Arturo Arias-Orea, J. et al. | 2016
- 15025
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Synthesis, photophysical, electrochemical and electrochemiluminescence properties of A2B2 zinc porphyrins: the effect of p-extended conjugationGalvan-Miranda, E. / Castro-Cruz, H. / ArturoArias-Orea, J. et al. | 2016
- 15039
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Valley polarization and p-/n-type doping of monolayer WTe2 on top of Fe3O4(111)Song, Yan / Zhang, Qian / Mi, Wenbo et al. | 2016
- 15046
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A tryptophan-containing fluorescent intramolecular complex as a designer peptidic proton sensorHaridas, V. / Yadav, Anita / Sharma, Sakshi et al. | 2016
- 15054
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D–A–D-type narrow-bandgap small-molecule photovoltaic donors: pre-synthesis virtual screening using density functional theoryGim, Yeongrok / Kim, Daekyeom / Kyeong, Minkyu et al. | 2016
- 15060
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Salt effects on the picosecond dynamics of lysozyme hydration water investigated by terahertz time-domain spectroscopy and an insight into the Hofmeister series for protein stability and solubilityAoki, Katsuyoshi / Shiraki, Kentaro / Hattori, Toshiaki et al. | 2016
- 15081
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Protonation induces base rotation of purine nucleotides pdGuo and pGuoWu, R. R. / He, C. C. / Hamlow, L. A. et al. | 2016
- 15091
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Non-injection synthesis of monodisperse Cu–Fe–S nanocrystals and their size dependent propertiesGabka, Grzegorz / Bujak, Piotr / Żukrowski, Jan et al. | 2016
- 15102
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Enhancement of island size by dynamic substrate disorder in simulations of graphene growthEnstone, Gwilym / Brommer, Peter / Quigley, David et al. | 2016
- 15118
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Pressure dependent low temperature kinetics for CN + CH3CN: competition between chemical reaction and van der Waals complex formationSleiman, Chantal / González, Sergio / Klippenstein, Stephen J. et al. | 2016
- 15133
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Electronic state-lifetime interference in resonant Auger spectra: a tool to disentangle overlapping core-excited statesGoldsztejn, Gilda / Marchenko, Tatiana / Céolin, Deni et al. | 2016
- 15143
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UV laser photoactivation of hexachloroplatinate bound to individual nucleobases in vacuo as molecular level probes of a model photopharmaceuticalMatthews, Edward / Sen, Ananya / Yoshikawa, Naruo et al. | 2016
- 15153
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Fragment molecular orbital study of the cAMP-dependent protein kinase catalyzed phosphoryl transfer: a comparison with the differential transition state stabilization methodÖberg, H. / Brinck, T. et al. | 2016
- 15162
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Ligand-to-ligand charge transfer in heteroleptic Ir-complexes: comprehensive investigations of its fast dynamics and mechanismCho, Yang-Jin / Kim, So-Yoen / Cho, Minji et al. | 2016
- 15177
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Prediction of the electronic structure of single-walled black phosphorus nanotubesGuan, Lixiu / Chen, Guifeng / Tao, Junguang et al. | 2016
- 15182
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Molecular dynamics of anhydrous glycolipid self-assembly in lamellar and hexagonal phasesVelayutham, T. S. / Nguan, H. S. / Ng, B. K. et al. | 2016
- 15191
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Halogenated earth abundant metalloporphyrins as photostable sensitizers for visible-light-driven water oxidation in a neutral phosphate buffer solutionChen, Hung-Cheng / Reek, Joost N. H. / Williams, René M. et al. | 2016
- 15199
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Legitimate intermediates of oxygen evolution on iridium oxide revealed by in situ electrochemical evanescent wave spectroscopyOoka, Hideshi / Wang, Yuanqing / Yamaguchi, Akira et al. | 2016
- 15218
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High critical field NbC superconductor on carbon spheresBhattacharjee, Kaustav / Pati, Satya Prakash / Maity, Arjun et al. | 2016
- 15223
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How protonation and deprotonation of 9-methylguanine alter its singlet O2 addition path: about the initial stage of guanine nucleoside oxidationLu, Wenchao / Teng, Huayu / Liu, Jianbo et al. | 2016
- 15235
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Morphology-controlled syntheses of a-MnO2 for electrochemical energy storageHe, W. / Yang, W. / Wang, C. et al. | 2016
- 15235
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Morphology-controlled syntheses of α-MnO2 for electrochemical energy storageHe, Weidong / Yang, Wenjin / Wang, Chenggang et al. | 2016
- 15244
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The S1 ← S0 fluorescence excitation spectrum and structure of propanal in the S1 excited electronic stateGodunov, I. A. / Yakovlev, N. N. / Terentiev, R. V. et al. | 2016
- 15251
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Enhanced electrical properties and field emission characteristics of AZO/ZnO-nanowire core–shell structuresHuang, Jheng-Ming / Tsai, Shang-You / Ku, Ching-Shun et al. | 2016
- 15260
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Fabrication of mixed phase TiO2 heterojunction nanorods and their enhanced photoactivitiesTiwari, Amritanjali / Mondal, Indranil / Ghosh, Saptarshi et al. | 2016
- 15269
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Structural analysis of IPC zeolites and related materials using positron annihilation spectroscopy and high-resolution argon adsorptionJagiello, J. / Sterling, M. / Eliášová, P. et al. | 2016
- 15278
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Structural and surface coverage effects on CO oxidation reaction over carbon-supported Pt nanoparticles studied by quadrupole mass spectrometry and diffuse reflectance FTIR spectroscopyCheah, Seng Kian / Bernardet, Véronique P. / Franco, Alejandro A. et al. | 2016
- 15289
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Fabrication of freestanding silk fibroin films containing Ag nanowires/NaYF4:Yb,Er nanocomposites with metal-enhanced fluorescence behaviorZhao, Bing / Qi, Ning / Zhang, Ke-Qin et al. | 2016
- 15295
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From dilute isovalent substitution to alloying in CdSeTe nanoplateletsTenne, Ron / Pedetti, Silvia / Kazes, Miri et al. | 2016
- 15312
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A computational study of the interaction of graphene structures with biomolecular unitsCarballeira, Diego López / Ramos-Berdullas, Nicolá / Pérez-Juste, Ignacio et al. | 2016
- 15322
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Pressure-induced structural and valence transition in AgOHou, Chunju / Botana, Jorge / Zhang, Xu et al. | 2016
- 15327
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Structural investigations on a linear isolated depsipeptide: the importance of dispersion interactionsStamm, A. / Bernhard, D. / Gerhards, M. et al. | 2016
- 15337
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Time dependent DFT investigation of the optical properties of artificial light harvesting special pairsAgnihotri, Neha / Steer, Ronald P. et al. | 2016
- 15352
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Low electron-polar optical phonon scattering as a fundamental aspect of carrier mobility in methylammonium lead halide CH3NH3PbI3 perovskitesFilippetti, A. / Mattoni, A. / Caddeo, C. et al. | 2016
- 15363
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Temperature-dependent effect of percolation and Brownian motion on the thermal conductivity of TiO2–ethanol nanofluidsLi, Chien-Cheng / Hau, Nga Yu / Wang, Yuechen et al. | 2016
- 15369
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Why is a proton transformed into a hydride by [NiFe] hydrogenases? An intrinsic reactivity analysis based on conceptual DFTQiu, Siyao / Azofra, Luis Miguel / MacFarlane, Douglas R. et al. | 2016
- 15375
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Phase transitions in hydrophobe/phospholipid mixtures: hints at connections between pheromones and anaesthetic activityBorsacchi, Silvia / Geppi, Marco / Macchi, Sara et al. | 2016
- 15384
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Can betaine pyridinium derivatives be used to control the photoejection of cation?Aloïse, S. / Ruan, Y. / Hamdi, I. et al. | 2016
- 15394
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“XA6” octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B6O10]XA3 (X = Cl, Br; A = alkali metal)Yang, Zhihua / Lei, Bing-Hua / Yang, Bin et al. | 2016
- 15399
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Vacuum ultraviolet photodissociation of hydrogen bromideSu, Shu / Dorenkamp, Yvonne / Yu, Shengrui et al. | 2016
- 15418
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Dielectric characteristics of fast Li ion conducting garnet-type Li5+2xLa3Nb2−xYxO12 (x = 0.25, 0.5 and 0.75)Narayanan, Sumaletha / Baral, Ashok Kumar / Thangadurai, Venkataraman et al. | 2016
- 15427
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Correlation of the depletion layer with the Helmholtz layer in the anatase TiO2–H2O interface via molecular dynamics simulationsSang, Lixia / Zhang, Yudong / Wang, Jun et al. | 2016
- 15436
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Ethane adsorption on aggregates of dahlia-like nanohorns: experiments and computer simulationsRussell, Brice A. / Migone, Aldo D. / Petucci, Justin et al. | 2016
- 15447
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Distance measurements between paramagnetic ligands bound to parallel stranded guanine quadruplexesDonohue, M. P. / Szalai, V. A. et al. | 2016
- 15456
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Comment on “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 study” by M.-M. Li, J.-F. Li, H.-C. Bai, Y.-Y. Sun, J.-L. Li and B. Yin, Phys. Chem. Chem. Phys., 2015, 17, 20338Díaz-Tinoco, Manuel / Ortiz, J. V. et al. | 2016
- 15458
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Correction: Assembly and relaxation behaviours of phosphatidylethanolamine monolayers investigated by polarization and frequency resolved SFG-VSWei, Feng / Xiong, Wei / Li, Wenhui et al. | 2016
- 15459
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Inside back cover| 2016
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Non-injection synthesis of monodisperse Cu-Fe-S nanocrystals and their size dependent propertiesElectronic supplementary information (ESI) available: Detailed information on nanocrystals preparation and characterization, EDS, XPS, IR spectra and cyclic voltammograms. See DOI: 10.1039/c6cp01887dGabka, Grzegorz et al. | 2016
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Protonation induces base rotation of purine nucleotides pdGuo and pGuoElectronic supplementary information (ESI) available: Structures of the B3LYP/6-311+G(d,p) low-energy conformers of [pdGuo+H]+ and [pGuo+H]+ and their relative Gibbs free energies at 298 K calculated at B3LYP/6-311+G(2d,2p) and MP2(full)/6-311+G(2d,2p) levels of theory. Comparisons of the measured IRMPD spectra and calculated IR spectra of select low-energy conformers of [pdGuo+H]+ and [pGuo+H]+. See DOI: 10.1039/c6cp01354fWu, R. R et al. | 2016
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Charge carrier kinetics of carbon nitride colloid: a femtosecond transient absorption spectroscopy studyElectronic supplementary information (ESI) available: Sample preparation, experimental methods and additional figures. See DOI: 10.1039/c6cp01600fZhang, Huiyu et al. | 2016