Dynamics theory for molecular liquids based on an interaction site model (Englisch)
- Neue Suche nach: Kasahara, K.
- Neue Suche nach: Sato, H.
- Neue Suche nach: Kasahara, K.
- Neue Suche nach: Sato, H.
In:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
;
19
, 41
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27917-27929
;
2017
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ISSN:
- Aufsatz (Zeitschrift) / Print
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Titel:Dynamics theory for molecular liquids based on an interaction site model
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Beteiligte:Kasahara, K. ( Autor:in ) / Sato, H. ( Autor:in )
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Erschienen in:PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY ; 19, 41 ; 27917-27929
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Verlag:
- Neue Suche nach: Royal Society of Chemistry
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Erscheinungsdatum:01.01.2017
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Format / Umfang:13 pages
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ISSN:
-
Medientyp:Aufsatz (Zeitschrift)
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Format:Print
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Sprache:Englisch
- Neue Suche nach: 541.3
- Weitere Informationen zu Dewey Decimal Classification
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Klassifikation:
DDC: 541.3 -
Datenquelle:
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Phase formation and stability of Ag–60 at%Cu alloy nanoparticles synthesized by chemical routes in aqueous mediaDeo Malviya, Kirtiman / Srivastava, Chandan / Chattopadhyay, Kamanio et al. | 2017
- 27901
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Contents list| 2017
- 2793
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Interaction with prefibrillar species and amyloid-like fibrils changes the stiffness of lipid bilayersElectronic supplementary information (ESI) available: Materials, protein sample preparation and characterisation, GUV preparation, sample preparation, confocal microscopy imaging and flickering measurements, examples of flickering videos, and analysis of flickering data. See DOI: 10.1039/c7cp05339hBorro, Bruno C et al. | 2017
- 27940
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Bandgap engineering by cationic disorder: case study on AgBiS2Viñes, Francesc / Konstantatos, Gerasimo / Illas, Francesc et al. | 2017
- 2796
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Hydrogen bond and lifetime dynamics in diluted alcoholsElectronic supplementary information (ESI) available: Determination of the solution concentration range, linear absorption spectra of the OH-stretching region of eight studied alcohols dissolved in acetonitrile at different molar concentrations, linear spectra analysis: central frequency and full width at half maximum, isotropic pump-probe transient spectra at different delay times for all studied solutions, energy level diagram and calculation of OH-stretching mode lifetime, temperature jump of the solution focal volume, 2D IR spectra for all studied solutions, and center line slope analysis. See DOI: 10.1039/c7cp03222fSalamatova, Evgeniia et al. | 2017
- 2814
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Power of protein/tRNA functional assembly against aberrant aggregationElectronic supplementary information (ESI) available: SEC-MALLS, thermal denaturation in the presence of NaCl followed by CD and DLS, mild proteolysis coupled to LC-MS analysis, gel filtrations furnished. See DOI: 10.1039/c7cp05599dBou-Nader, Charles et al. | 2017
- 28105
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Large irradiation doses can improve the fast neutron/gamma discriminating capability of plastic scintillatorsMontbarbon, Eva / Amiot, Marie-Noëlle / Tromson, Dominique / Gaillard, Sylvain / Frangville, Camille / Woo, Romuald / Bertrand, Guillaume H. V. / Pansu, Robert B. / Renaud, Jean-Luc / Hamel, Matthieu et al. | 2017
- 2827
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Few-layered metallic 1T-MoS2/TiO2 with exposed (001) facets: two-dimensional nanocomposites for enhanced photocatalytic activitiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05523dHan, HyukSu et al. | 2017
- 2828
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Model-averaging of ab initio spectra for the absolute configuration assignment via vibrational circular dichroismElectronic supplementary information (ESI) available: Selected values from the conformational analyses, graphical and tabular results of fits of VA and VCD spectra as the sum of Lorentzians, with totally free parameters or with parameters taken from ab initio calculations, tables of GOFIs for the plain and MA ab initio models. See DOI: 10.1039/c7cp05358dMonaco, Guglielmo et al. | 2017
- 2832
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Glycerol as a source of designer solvents: physicochemical properties of low melting mixtures containing glycerol ethers and ammonium saltsElectronic supplementary information (ESI) available: Complete product characterization, and tables with the measured physicochemical properties. See DOI: 10.1039/c7cp04987kLeal-Duaso, Alejandro et al. | 2017
- 2833
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Comparative density functional theory-density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical propertiesElectronic supplementary information (ESI) available: Tables for the HOMO-LUMO energies, the oxidation and reduction potentials and the effect of crystallinity on the HOMO-LUMO and bandgap, the PDOS of all the molecules computed by DFT and DFTB as well as addend-centered orbitals participating in visual absorption. See DOI: 10.1039/c7cp05290aPal, Amrita et al. | 2017
- 2836
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Spin labelling for integrative structure modelling: a case study of the polypyrimidine-tract binding protein 1 domains in complexes with short RNAsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05822eGmeiner, Christoph et al. | 2017
- 2837
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A novel explanation for the enhanced colloidal stability of silver nanoparticles in the presence of an oppositely charged surfactantElectronic supplementary information (ESI) available: Details on the least-square model fitting SANS data analysis and results, in form of SANS curves offset and a table with the fitting parameters. See DOI: 10.1039/c7cp04662fSkoglund, Sara et al. | 2017
- 2841
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Charge transport, interfacial interactions and synergistic mechanisms in BiNbO4/MWO4 (M = Zn and Cd) heterostructures for hydrogen production: insights from a DFT+U studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04440bOpoku, Francis et al. | 2017
- 2844
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Attractive PH HP interactions revealed by state-of-the-art ab initio calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04412gYourdkhani, Sirous et al. | 2017
- 2845
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Hybrid heterojunctions between a 2D transition metal dichalcogenide and metal phthalocyanines: their energy levels vis-à-vis current rectificationElectronic supplementary information (ESI) available: Fig. S1-S6. See DOI: 10.1039/c7cp05470jBanerjee, Arnab et al. | 2017
- 28470
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Temperature dependence of the hydrogen bond network in trimethylamine N-oxide and guanidine hydrochloride–water solutionsLehmkühler, Felix / Forov, Yury / Elbers, Mirko / Steinke, Ingo / Sahle, Christoph J. / Weis, Christopher / Tsuji, Naruki / Itou, Masayoshi / Sakurai, Yoshiharu / Poulain, Agnieszka et al. | 2017
- 28056
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Size-dependent Raman shift of semiconductor nanomaterials determined using bond number and strengthLi, H. / He, X. W. / Xiao, H. J. / Du, H. N. / Wang, J. / Zhang, H. X. et al. | 2017
- 2871
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DFT investigation of the interaction between single-walled carbon nanotubes and fluorene-based conjugated oligomersElectronic supplementary information (ESI) available: Structural parameters (R, A, and Dh) for isolated and interacting DPFs, DFT method effect, end group effect, and SC effect on isolated and interacting DPFs, representative optimized structures of interacting DPFs with SCs obtained by B97D, wB97XD, and CAM-B3LYP, standard deviation of structural parameters for interacting DPFs, and dispersion effect of DPFs. See DOI: 10.1039/c7cp04851cKhan, Mohammad Zahidul H et al. | 2017
- 28083
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Insights into the mechanism of ethanol synthesis and ethyl acetate inhibition from acetic acid hydrogenation over Cu2In(100): a DFT studyLiu, Jiatao / Lyu, Huisheng / Chen, Yifei / Li, Guiming / Jiang, Haoxi / Zhang, Minhua et al. | 2017
- 27899
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Front cover| 2017
- 27917
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Dynamics theory for molecular liquids based on an interaction site modelKasahara, Kento / Sato, Hirofumi et al. | 2017
- 27930
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Interaction with prefibrillar species and amyloid-like fibrils changes the stiffness of lipid bilayersBorro, Bruno C. / Parolini, Lucia / Cicuta, Pietro / Foderà, Vito / Di Michele, Lorenzo et al. | 2017
- 27935
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Structural rationale for the chiral separation and migration order reversal of clenpenterol enantiomers in capillary electrophoresis using two different β-cyclodextrinsSalgado, Antonio / Tatunashvili, Elene / Gogolashvili, Ann / Chankvetadze, Bezhan / Gago, Federico et al. | 2017
- 27935
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Structural rationale for the chiral separation and migration order reversal of clenpenterol enantiomers in capillary electrophoresis using two different β-cyclodextrinsElectronic supplementary information (ESI) available: Experimental procedures, theoretical methods and NMR spectra. See DOI: 10.1039/c7cp04761dSalgado, Antonio et al. | 2017
- 27935
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Structural rationale for the chiral separation and migration order reversal of clenpenterol enantiomers in capillary electrophoresis using two different b-cyclodextrinsSalgado, A. / Tatunashvili, E. / Gogolashvili, A. / Chankvetadze, B. / Gago, F. et al. | 2017
- 27945
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Quantum and quasiclassical trajectory studies of rotational relaxation in Ar–N2+ collisionsDenis-Alpizar, Otoniel / Unke, Oliver T. / Bemish, Raymond J. / Meuwly, Marku et al. | 2017
- 27952
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Structural origins of the cohesive energy in metal-terpyridine oligomer thin-filmsElectronic supplementary information (ESI) available: Details on chemicals, AFM data, and model structure generation. See DOI: 10.1039/c7cp05488bMeded, Velimir et al. | 2017
- 27952
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Structural origins of the cohesive energy in metal-terpyridine oligomer thin-filmsMeded, Velimir / Knorr, Nikolau / Neumann, Tobia / Nelles, Gabriele / Wenzel, Wolfgang / von Wrochem, Florian et al. | 2017
- 27960
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Hydrogen bond and lifetime dynamics in diluted alcoholsSalamatova, Evgeniia / Cunha, Ana V. / Shinokita, Keisuke / Jansen, Thomas L. C. / Pshenichnikov, Maxim S. et al. | 2017
- 27968
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The structure of coronene cluster ions inferred from H2 uptake in the gas phaseElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04999dGoulart, Marcelo et al. | 2017
- 27968
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The structure of coronene cluster ions inferred from H2 uptake in the gas phaseGoulart, Marcelo / Kuhn, Martin / Rasul, Bilal / Postler, Johanne / Gatchell, Michael / Zettergren, Henning / Scheier, Paul / Echt, Olof et al. | 2017
- 27974
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The mechanism of cesium ions immobilization in the nanometer channel of calcium silicate hydrate: a molecular dynamics studyJiang, Jinyang / Wang, Pan / Hou, Dongshuai et al. | 2017
- 27987
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Imaging Ab(1-42) fibril elongation reveals strongly polarised growth and growth incompetent statesYoung, L. / KaminskiSchierle, G. / Kaminski, C. et al. | 2017
- 27987
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Imaging Aβ(1-42) fibril elongation reveals strongly polarised growth and growth incompetent statesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03412aYoung, Laurence J et al. | 2017
- 27987
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Imaging Aβ(1–42) fibril elongation reveals strongly polarised growth and growth incompetent statesYoung, Laurence J. / Kaminski Schierle, Gabriele S. / Kaminski, Clemens F. et al. | 2017
- 27997
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Exploring the coherent interaction in a hybrid system of hollow gold nanoprisms and cyanine dye J-aggregates: role of plasmon-hybridization mediated local electric-field enhancementDas, Kamalika / Hazra, Bidhan / Chandra, Manabendra et al. | 2017
- 28014
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Power of protein/tRNA functional assembly against aberrant aggregationBou-Nader, Charle / Pecqueur, Ludovic / Cornu, David / Lombard, Murielle / Dezi, Manuela / Nicaise, Magali / Velours, Christophe / Fontecave, Marc / Hamdane, Djemel et al. | 2017
- 28028
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Model-averaging of ab initio spectra for the absolute configuration assignment via vibrational circular dichroismMonaco, Guglielmo / Aquino, Francesco / Zanasi, Riccardo / Herrebout, Wouter / Bultinck, Patrick / Massa, Antonio et al. | 2017
- 28037
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A novel explanation for the enhanced colloidal stability of silver nanoparticles in the presence of an oppositely charged surfactantSkoglund, Sara / Blomberg, Eva / Wallinder, Inger Odnevall / Grillo, Isabelle / Pedersen, Jan Skov / Bergström, L. Magnu et al. | 2017
- 28044
-
Attractive PH⋯HP interactions revealed by state-of-the-art ab initio calculationsYourdkhani, Sirou / Jabłoński, Mirosław / Echeverría, Jorge et al. | 2017
- 28063
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Confined water dynamics in a hydrated photosynthetic pigment–protein complexKurzweil-Segev, Yael / Popov, Ivan / Eisenberg, Ido / Yochelis, Shira / Keren, Nir / Paltiel, Yossi / Feldman, Yuri et al. | 2017
- 28071
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DFT investigation of the interaction between single-walled carbon nanotubes and fluorene-based conjugated oligomersKhan, Mohammad Zahidul H. / Alrawashdeh, Ahmad I. / Aljohani, Suad / Zhao, Yuming / Lagowski, Jolanta B. et al. | 2017
- 28098
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A unified understanding of the direct coordination of NO to first-transition-row metal centers in metal–ligand complexesLee, Hyunjoo / Kang, Joongoo et al. | 2017
- 28116
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Thermoelectric properties of Se and Zn/Cd/Sn double substituted Co4Sb12 skutterudite compoundsN., Karthikeyan / Ghanta, Sivaprasad / G., Jaiganesh / V., Anbarasu / Pratim Jana, Partha / K., Sivakumar et al. | 2017
- 28127
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Weak C–H⋯F–C hydrogen bonds make a big difference in graphane/fluorographane and fluorographene/fluorographane bilayersSun, Minglei / Chou, Jyh-Pin / Zhao, Yiming / Yu, Jin / Tang, Wencheng et al. | 2017
- 28133
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Structure–property relationships in protic ionic liquids: a study of solvent–solvent and solvent–solute interactionsReid, Joshua E. S. J. / Bernardes, Carlos E. S. / Agapito, Filipe / Martins, Filomena / Shimizu, Seishi / Minas da Piedade, Manuel E. / Walker, Adam J. et al. | 2017
- 28139
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Physicochemical and electrochemical characterisation of imidazolium based IL + GBL mixtures as electrolytes for lithium-ion batteriesPapović, S. / Cvjetićanin, N. / Gadžurić, Slobodan / Bešter-Rogač, M. / Vraneš, M. et al. | 2017
- 28139
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Physicochemical and electrochemical characterisation of imidazolium based IL + GBL mixtures as electrolytes for lithium-ion batteriesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04478jPapovi, S et al. | 2017
- 28153
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Enhancing the resolution of 1H and 13C solid-state NMR spectra by reduction of anisotropic bulk magnetic susceptibility broadeningHanrahan, Michael P. / Venkatesh, Amrit / Carnahan, Scott L. / Calahan, Julie L. / Lubach, Joseph W. / Munson, Eric J. / Rossini, Aaron J. et al. | 2017
- 28153
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Enhancing the resolution of 1H and 13C solid-state NMR spectra by reduction of anisotropic bulk magnetic susceptibility broadeningElectronic supplementary information (ESI) available: Additional solid-state NMR spectra, results of plane-wave DFT calculations, data analysis and details of spectral processing. See DOI: 10.1039/c7cp04223jHanrahan, Michael P et al. | 2017
- 28163
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High-resolution microstrip NMR detectors for subnanoliter samplesChen, Ying / Mehta, Hardeep S. / Butler, Mark C. / Walter, Eric D. / Reardon, Patrick N. / Renslow, Ryan S. / Mueller, Karl T. / Washton, Nancy M. et al. | 2017
- 28163
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High-resolution microstrip NMR detectors for subnanoliter samplesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03933fChen, Ying et al. | 2017
- 28175
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The promotion effects of thionation and isomerization on charge carrier mobility in naphthalene diimide crystalsZheng, Daoyuan / Zhang, Mingxing / Zhao, Guangjiu et al. | 2017
- 28182
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Repelling and ordering: the influence of poly(ethylene glycol) on protein adsorptionBernhard, Christoph / Roeters, Steven J. / Franz, Johanne / Weidner, Tobia / Bonn, Mischa / Gonella, Grazia et al. | 2017
- 28182
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Repelling and ordering: the influence of poly(ethylene glycol) on protein adsorptionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05445aBernhard, Christoph et al. | 2017
- 28189
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Effect of lithium-trapping on nitrogen-doped graphene as an anchoring material for lithium–sulfur batteries: a density functional theory studyYi, Gyu Seong / Sim, Eun Seob / Chung, Yong-Chae et al. | 2017
- 28189
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Effect of lithium-trapping on nitrogen-doped graphene as an anchoring material for lithium-sulfur batteries: a density functional theory studyElectronic supplementary information (ESI) available: Charge on the active site, Li atom adsorption on Li-trapped N-doped graphene and N-doped graphene, ionic attraction between lithium polysulfide and Li-trapped N-doped graphene, adsorption configuration of lithium polysulfide with DME (1,2-dimetylethane) and DOL (1,3-dioxolane), occurrence of Li-trapping on N-doped graphene with a lower doping rate, and electronic properties of Li-trapped N-doped graphene. See DOI: 10.1039/c7cp04507gYi, Gyu Seong et al. | 2017
- 28195
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Elastic moduli of biological fibers in a coarse-grained model: crystalline cellulose and β-amyloidsPoma, Adolfo B. / Chwastyk, Mateusz / Cieplak, Marek et al. | 2017
- 28195
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Elastic moduli of biological fibers in a coarse-grained model: crystalline cellulose and b-amyloidsPoma, A. / Chwastyk, M. / Cieplak, M. et al. | 2017
- 28207
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Few-layered metallic 1T-MoS2/TiO2 with exposed (001) facets: two-dimensional nanocomposites for enhanced photocatalytic activitiesHan, HyukSu / Kim, Kang Min / Lee, Chan-Woo / Lee, Caroline S. / Pawar, Rajendra C. / Jones, Jacob L. / Hong, Yu-Rim / Ryu, Jeong Ho / Song, Taeseup / Kang, Suk Hyun et al. | 2017
- 28216
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A two-dimensional layered CdS/C2N heterostructure for visible-light-driven photocatalysisElectronic supplementary information (ESI) available: The calculated DOS and PDOS of CdS (C2N) monolayers, the DOS and optical absorption spectra of CdS/C2N heterostructures with different strains. See DOI: 10.1039/c7cp04108jLuo, Xukai et al. | 2017
- 28216
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A two-dimensional layered CdS/C2N heterostructure for visible-light-driven photocatalysisLuo, Xukai / Wang, Guangzhao / Huang, Yuhong / Wang, Biao / Yuan, Hongkuan / Chen, Hong et al. | 2017
- 28225
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Enhanced intersystem crossing in carbonylpyrenesRajagopal, Shinaj K. / Mallia, Ajith R. / Hariharan, Mahesh et al. | 2017
- 28225
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Enhanced intersystem crossing in carbonylpyrenesElectronic supplementary information (ESI) available: Additional data on TDDFT calculations, and nanosecond and femtosecond time-resolved spectra for 1-4AP. See DOI: 10.1039/c7cp04834cRajagopal, Shinaj K et al. | 2017
- 28232
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Influence of temperature gradients on charge transport in asymmetric nanochannelsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03281aBenneker, Anne M et al. | 2017
- 28232
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Influence of temperature gradients on charge transport in asymmetric nanochannelsBenneker, Anne M. / Wendt, Hans David / Lammertink, Rob G. H. / Wood, Jeffery A. et al. | 2017
- 28239
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Effect of a heavy heteroatom on triplet formation and interactions in single conjugated polymer molecules and aggregatesDatko, Benjamin D. / Thomas, Alan K. / Fei, Zhuping / Heeney, Martin / Grey, John K. et al. | 2017
- 28239
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Effect of a heavy heteroatom on triplet formation and interactions in single conjugated polymer molecules and aggregatesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05476aDatko, Benjamin D et al. | 2017
- 28249
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Formation of ordered mesostructured TiO2 thin films: a soft coarse-grained simulation studyTang, Qiyun / Angelomé, Paula C. / Soler-Illia, Galo J. A. A. / Müller, Marcu et al. | 2017
- 28263
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Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethersErmilova, Inna / Stenberg, Samuel / Lyubartsev, Alexander P. et al. | 2017
- 28263
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Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethersElectronic supplementary information (ESI) available: Chemical structures of OH-PBDEs with partial atom charges; energies computed in quantum-chemical calculations; additional results from Metadynamics simulations not included in the main text (pdf file). Molecular topology and force field files, molecular dynamics input files in MDynaMix and Gromacs formats (zip archive). See DOI: 10.1039/c7cp03471gErmilova, Inna et al. | 2017
- 28275
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Molecular emulsions: from charge order to domain orderPerera, Aurélien et al. | 2017
- 28286
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Particle formation and growth from oxalic acid, methanesulfonic acid, trimethylamine and water: a combined experimental and theoretical studyArquero, Kristine D. / Xu, Jing / Gerber, R. Benny / Finlayson-Pitts, Barbara J. et al. | 2017
- 28302
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Glycerol as a source of designer solvents: physicochemical properties of low melting mixtures containing glycerol ethers and ammonium saltsLeal-Duaso, Alejandro / Pérez, Pascual / Mayoral, José A. / Pires, Elisabet / García, José I. et al. | 2017
- 28313
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Theoretical design and mechanistic study of the metal-free reduction of CO2 to COMa, Gongli / Song, Guoliang / Li, Zhen Hua et al. | 2017
- 28313
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Theoretical design and mechanistic study of the metal-free reduction of CO2 to COElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05538bMa, Gongli et al. | 2017
- 28323
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Ca-Embedded C2N: an efficient adsorbent for CO2 captureLiu, Yuzhen / Meng, Zhaoshun / Guo, Xiaojian / Xu, Genjian / Rao, Dewei / Wang, Yuhui / Deng, Kaiming / Lu, Ruifeng et al. | 2017
- 28323
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Ca-Embedded C2N: an efficient adsorbent for CO2 captureElectronic supplementary information (ESI) available: More figures and data regarding the optimized structures, band dispersions, and so on. See DOI: 10.1039/c7cp05325hLiu, Yuzhen et al. | 2017
- 28330
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Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical propertiesPal, Amrita / Wen, Lai Kai / Jun, Chia Yao / Jeon, Il / Matsuo, Yutaka / Manzhos, Sergei et al. | 2017
- 28344
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Catalytic CO2 reduction to valuable chemicals using NiFe-based nanoclusters: a first-principles theoretical evaluationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06155bGong, Li et al. | 2017
- 28344
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Catalytic CO2 reduction to valuable chemicals using NiFe-based nanoclusters: a first-principles theoretical evaluationGong, Li / Chen, Jie-Jie / Mu, Yang et al. | 2017
- 28354
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Quantum effect enhanced magnetism of C-doped phosphorene nanoribbons: first-principles calculationsCai, Xiaolin / Niu, Chunyao / He, Yuan-Yao / Wang, Jianjun / Zhu, Zhili / Zhang, Liwei / Jia, Yu et al. | 2017
- 28360
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Spin labelling for integrative structure modelling: a case study of the polypyrimidine-tract binding protein 1 domains in complexes with short RNAsGmeiner, Christoph / Dorn, Georg / Allain, Frédéric H. T. / Jeschke, Gunnar / Yulikov, Maxim et al. | 2017
- 28381
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Revealing the electronic character of the positive electrode/electrolyte interface in lithium-ion batteriesZampardi, Giorgia / Trocoli, Rafael / Schuhmann, Wolfgang / La Mantia, Fabio et al. | 2017
- 28381
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Revealing the electronic character of the positive electrode/electrolyte interface in lithium-ion batteriesElectronic supplementary information (ESI) available: Materials synthesis, XRD characterization, analysis of the electrochemical stability of the Fc+/Fc redox couple, electrochemical properties of a porous LiNi0.5Mn1.5O4-based paste electrode surface through SECM area mapping. See DOI: 10.1039/c7cp05453jZampardi, Giorgia et al. | 2017
- 28388
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Local water sensing: water exchange in bacterial photosynthetic reaction centers embedded in a trehalose glass studied using multiresonance EPRNalepa, Anna / Malferrari, Marco / Lubitz, Wolfgang / Venturoli, Giovanni / Möbius, Klau / Savitsky, Anton et al. | 2017
- 28401
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Charge transport, interfacial interactions and synergistic mechanisms in BiNbO4/MWO4 (M = Zn and Cd) heterostructures for hydrogen production: insights from a DFT+U studyOpoku, Franci / Kuben Govender, Krishna / van Sittert, Cornelia Gertina Catharina Elizabeth / Poomani Govender, Penny et al. | 2017
- 28414
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Distinct oligomerization and fibrillization dynamics of amyloid core sequences of amyloid-beta and islet amyloid polypeptideSun, Yunxiang / Wang, Bo / Ge, Xinwei / Ding, Feng et al. | 2017
- 28414
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Distinct oligomerization and fibrillization dynamics of amyloid core sequences of amyloid-beta and islet amyloid polypeptideElectronic supplementary information (ESI) available: Additional data in ESI include the averaged β-sheet and coil propensity per residue in every system; the time evolution of coil and β-sheet secondary structure propensities of simulations with 2 and 16 peptides; the time evolution of averaged probability of β-sheets formed between different types of peptides in the mixed peptide simulations; the PDF of the number of backbone hydrogen bonds for each peptide system; and the probability of parallel and antiparallel β-sheet observed in each molecular system. See DOI: 10.1039/c7cp05695hSun, Yunxiang et al. | 2017
- 28424
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Kinetics of volatile impurity removal from silicon by electron beam melting for photovoltaic applicationsShi, Shuang / Li, Pengting / Meng, Jianxiong / Jiang, Dachuan / Tan, Yi / Asghar, H. M. Noor ul Huda Khan et al. | 2017
- 28434
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Planarization of B20 clusters by Si and C atom substitutionLu, Qi Liang / Luo, Qi Quan / Li, Yi De / Huang, Shou Guo et al. | 2017
- 28439
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Substitution pattern on anthrol carbaldehydes: excited state intramolecular proton transfer (ESIPT) with a lack of phototautomer fluorescenceElectronic supplementary information (ESI) available: Calculation data for 1-3, UV-vis and fluorescence spectra of 1-5, LFP data and 1H and 13C NMR spectra. See DOI: 10.1039/c7cp05472fChaiwongwattana, S et al. | 2017
- 28439
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Substitution pattern on anthrol carbaldehydes: excited state intramolecular proton transfer (ESIPT) with a lack of phototautomer fluorescenceChaiwongwattana, S. / Škalamera, Đ. / Došlić, N. / Bohne, C. / Basarić, N. et al. | 2017
- 28450
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Hybrid heterojunctions between a 2D transition metal dichalcogenide and metal phthalocyanines: their energy levels vis-à-vis current rectificationBanerjee, Arnab / Kundu, Biswajit / Pal, Amlan J. et al. | 2017
- 28450
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Hybrid heterojunctions between a 2D transition metal dichalcogenide and metal phthalocyanines: their energy levels vis-a-vis current rectificationBanerjee, A. / Kundu, B. / Pal, A. et al. | 2017
- 28458
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Towards a taxonomy of topology for polynuclear aromatic hydrocarbons: linking electronic and molecular structureAdkins, Erin M. / Miller, J. Houston et al. | 2017
- 28458
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Towards a taxonomy of topology for polynuclear aromatic hydrocarbons: linking electronic and molecular structureElectronic supplementary information (ESI) available: Tabulated list of the molecules studied, structural and topological descriptors, computed excitation energy of the HOMO-LUMO transition, and homo-molecular binding energies. See DOI: 10.1039/c7cp06048cAdkins, Erin M et al. | 2017
- 28477
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Back cover| 2017
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Elastic moduli of biological fibers in a coarse-grained model: crystalline cellulose and β-amyloidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05269cPoma, Adolfo B et al. | 2017
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Exploring the coherent interaction in a hybrid system of hollow gold nanoprisms and cyanine dye J-aggregates: role of plasmon-hybridization mediated local electric-field enhancementElectronic supplementary information (ESI) available: Consists of synthetic protocols, sample preparation methods, and spectra of hollow gold nanoprisms. See DOI: 10.1039/c7cp05455fDas, Kamalika et al. | 2017
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Particle formation and growth from oxalic acid, methanesulfonic acid, trimethylamine and water: a combined experimental and theoretical studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04468bArquero, Kristine D et al. | 2017
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Local water sensing: water exchange in bacterial photosynthetic reaction centers embedded in a trehalose glass studied using multiresonance EPRElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03942eNalepa, Anna et al. | 2017