Coverage effect on reactivity can be more complicated than what you believe: H2 dissociation on H-precovered Pd(111) (English)
- New search for: Sun, Y. M.
- New search for: Dong, W.
- New search for: Yan, X. H.
- New search for: Sun, Y. M.
- New search for: Dong, W.
- New search for: Yan, X. H.
In:
The Journal of Chemical Physics
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140
, 24
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8
;
2014
- Article (Journal) / Electronic Resource
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Title:Coverage effect on reactivity can be more complicated than what you believe: H2 dissociation on H-precovered Pd(111)
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Contributors:
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Published in:The Journal of Chemical Physics ; 140, 24 ; 8
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Publisher:
- New search for: American Institute of Physics
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Publication date:2014-06-28
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Size:8 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 140, Issue 24
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Density functional theory based generalized effective fragment potential methodNguyen, Kiet A. / Pachter, Ruth / Day, Paul N. et al. | 2014
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Effects on calculated half-widths and shifts from the line coupling for asymmetric-top moleculesMa, Q. / Boulet, C. / Tipping, R. H. et al. | 2014
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Curl flux, coherence, and population landscape of molecular systems: Nonequilibrium quantum steady state, energy (charge) transport, and thermodynamicsZhang, Z. D. / Wang, J. et al. | 2014
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A new Gaussian MCTDH program: Implementation and validation on the levels of the water and glycine moleculesSkouteris, D. / Barone, V. et al. | 2014
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A method of orbital analysis for large-scale first-principles simulationsOhwaki, Tsukuru / Otani, Minoru / Ozaki, Taisuke et al. | 2014
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Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximationSchütz, Martin / Masur, Oliver / Usvyat, Denis et al. | 2014
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Bimolecular reaction of CH3 + CO in solid p-H2: Infrared absorption of acetyl radical (CH3CO) and CH3-CO complexDas, Prasanta / Lee, Yuan-Pern et al. | 2014
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High-pressure study of isoviolanthrone by Raman spectroscopyZhao, Xiao-Miao / Huang, Qiao-Wei / Zhang, Jiang / Zhong, Guo-Hua / Lin, Hai-Qing / Chen, Xiao-Jia et al. | 2014
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Solid phase stability of a double-minimum interaction potential systemSuematsu, Ayumi / Yoshimori, Akira / Saiki, Masafumi / Matsui, Jun / Odagaki, Takashi et al. | 2014
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Melting and phase transitions of nitrogen under high pressures and temperaturesTomasino, Dane / Jenei, Zsolt / Evans, William / Yoo, Choong-Shik et al. | 2014
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Evolution of ferroelectricity in tetrathiafulvalene-p-chloranil as a function of pressure and temperatureDengl, Armin / Beyer, Rebecca / Peterseim, Tobias / Ivek, Tomislav / Untereiner, Gabriele / Dressel, Martin et al. | 2014
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Two glass transitions in miscible polymer blends?Dudowicz, Jacek / Douglas, Jack F. / Freed, Karl F. et al. | 2014
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Dynamics of exciton-polaron transition in molecular assemblies: The variational approachChorošajev, Vladimir / Gelzinis, Andrius / Valkunas, Leonas / Abramavicius, Darius et al. | 2014
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An exploration of the ozone dimer potential energy surfaceAzofra, Luis Miguel / Alkorta, Ibon / Scheiner, Steve et al. | 2014
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Determining diffusion coefficients of ionic liquids by means of field cycling nuclear magnetic resonance relaxometryKruk, D. / Meier, R. / Rachocki, A. / Korpała, A. / Singh, R. K. / Rössler, E. A. et al. | 2014
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Structural and orientation effects on electronic energy transfer between silicon quantum dots with dopants and with silver adsorbatesVinson, N. / Freitag, H. / Micha, D. A. et al. | 2014
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Topological effects on capsomer–polyion co-assemblyZhang, Ran / Linse, Per et al. | 2014
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Publisher's Note: “Photofragmentation spectra of halogenated methanes in the VUV photon energy range” [Cartoni, Antonella / Bolognesi, Paola / Fainelli, Ettore / Avaldi, Lorenzo et al. | 2014
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Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)Wouters, Sebastian / Bogaerts, Thomas / Van Der Voort, Pascal / Van Speybroeck, Veronique / Van Neck, Dimitri et al. | 2014
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Equilibrium limit of thermal conduction and boundary scattering in nanostructuresHaskins, Justin B. / Kınacı, Alper / Sevik, Cem / Çağın, Tahir et al. | 2014
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Xe2 gerade Rydberg states observed in the afterglow of a microplasma by laser spectroscopy of $a^3 {\rm \Sigma }_u^ + ( {1_u,O_u^ - })$ absorption in the green (545–555 nm) and near-infrared (675–800 nm)Wagner, C. J. / Galvin, T. C. / Eden, J. G. et al. | 2014
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Rotational spectrum of SO3 and theoretical evidence for the formation of sixfold rotational energy-level clusters in its vibrational ground stateUnderwood, Daniel S. / Yurchenko, Sergei N. / Tennyson, Jonathan / Jensen, Per et al. | 2014
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Depletion force in the infinite-dilution limit in a solvent of nonadditive hard spheresFantoni, Riccardo / Santos, Andrés et al. | 2014
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Erratum: “Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals” [Yamada, Tomonori / Brewster, Ryan / Hirata, So et al. | 2014
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On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenesWehrle, Marius / Šulc, Miroslav / Vaníček, Jiří et al. | 2014
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Correlation functions for fully or partially state-resolved reactive scattering calculationsManthe, Uwe / Welsch, Ralph et al. | 2014
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Oxidation of carbynes: Signatures in infrared spectraCinquanta, E. / Manini, N. / Ravagnan, L. / Caramella, L. / Onida, G. / Milani, P. / Rudolf, P. et al. | 2014
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The dynamics of open precipitation tubesKaminker, V. / Maselko, J. / Pantaleone, J. et al. | 2014
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Statistical dynamics of classical systems: A self-consistent field approachGrzetic, Douglas J. / Wickham, Robert A. / Shi, An-Chang et al. | 2014
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A stochastic reorganizational bath model for electronic energy transferFujita, Takatoshi / Huh, Joonsuk / Aspuru-Guzik, Alán et al. | 2014
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Three-body interactions in complex fluids: Virial coefficients from simulation finite-size effectsAshton, Douglas J. / Wilding, Nigel B. et al. | 2014
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Laboratory study of nitrate photolysis in Antarctic snow. II. Isotopic effects and wavelength dependenceBerhanu, Tesfaye A. / Meusinger, Carl / Erbland, Joseph / Jost, Rémy / Bhattacharya, S. K. / Johnson, Matthew S. / Savarino, Joël et al. | 2014
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Understanding chemical reactions of CO2 and its isoelectronic molecules with 1-butyl-3-methylimidazolium acetate by changing the nature of the cation: The case of CS2 in 1-butyl-1-methylpyrrolidinium acetate studied by NMR spectroscopy and density functional theory calculationsCabaço, M. Isabel / Besnard, Marcel / Chávez, Fabián Vaca / Pinaud, Noël / Sebastião, Pedro J. / Coutinho, João A. P. / Danten, Yann et al. | 2014
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Quantum dynamical study of the O(1D) + CH4 → CH3 + OH atmospheric reactionBen Bouchrit, R. / Jorfi, M. / Ben Abdallah, D. / Jaidane, N. / González, M. / Bussery-Honvault, B. / Honvault, P. et al. | 2014
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The dynamic bulk modulus of three glass-forming liquidsGundermann, Ditte / Niss, Kristine / Christensen, Tage / Dyre, Jeppe C. / Hecksher, Tina et al. | 2014
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Spatial correlation between chemical and topological defects in vitreous silica: UV-resonance Raman studySaito, M. / D’Amico, F. / Bencivenga, F. / Cucini, R. / Gessini, A. / Principi, E. / Masciovecchio, C. et al. | 2014
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Adsorption and diffusion of colloidal Au nanoparticles at a liquid-vapor interfacePoddar, Nitun N. / Amar, Jacques G. et al. | 2014
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Quantum coherent plasmon in silver nanowires: A real-time TDDFT studyDing, Feizhi / Guidez, Emilie B. / Aikens, Christine M. / Li, Xiaosong et al. | 2014
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Comment on “Third order susceptibilities in supercooled liquids and the ‘box model’ theory versus experiments” [Samanta, Subarna / Richert, Ranko et al. | 2014
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Equation of state of liquid mercury to 520 K and 7 GPa from acoustic velocity measurementsAyrinhac, S. / Gauthier, M. / Bove, L. E. / Morand, M. / Le Marchand, G. / Bergame, F. / Philippe, J. / Decremps, F. et al. | 2014
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Fragment transition density method to calculate electronic coupling for excitation energy transferVoityuk, Alexander A. et al. | 2014
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Zero kinetic energy photoelectron spectroscopy of triphenyleneHarthcock, Colin / Zhang, Jie / Kong, Wei et al. | 2014
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Third and fourth virial coefficients for hard disks in narrow channelsMon, K. K. et al. | 2014
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The excitonic effects in single and double-walled boron nitride nanotubesWang, Shudong / Li, Yunhai / Yip, Joanne / Wang, Jinlan et al. | 2014
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Mechanics of carbon nanotube scission under sonicationStegen, J. et al. | 2014
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Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theoryPhillips, Jordan J. / Zgid, Dominika et al. | 2014
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Variational nature of the frozen density energy in density-based energy decomposition analysis and its application to torsional potentialsWu, Qin et al. | 2014
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Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutionsKasahara, Kento / Sato, Hirofumi et al. | 2014
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Photofragmentation, state interaction, and energetics of Rydberg and ion-pair states: Resonance enhanced multiphoton ionization of HIHróðmarsson, Helgi Rafn / Wang, Huasheng / Kvaran, Ágúst et al. | 2014
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Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming pathsIsegawa, Miho / Liu, Fengyi / Maeda, Satoshi / Morokuma, Keiji et al. | 2014
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Network analysis of proton transfer in liquid waterShevchuk, Roman / Agmon, Noam / Rao, Francesco et al. | 2014
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A different view of structure-making and structure-breaking in alkali halide aqueous solutions through x-ray absorption spectroscopyWaluyo, Iradwikanari / Nordlund, Dennis / Bergmann, Uwe / Schlesinger, Daniel / Pettersson, Lars G. M. / Nilsson, Anders et al. | 2014
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Heterogeneous nucleation in solutions: Generalized Gibbs’ approachAbyzov, Alexander S. / Schmelzer, Jürn W. P. et al. | 2014
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New insights on the nature of two-dimensional polarons in semiconducting polymers: Infrared absorption in poly(3-hexylthiophene)Pochas, Christopher M. / Spano, Frank C. et al. | 2014
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Control scheme of nonadiabatic transitions with the dynamical shift of potential curve crossingScheit, Simona / Arasaki, Yasuki / Takatsuka, Kazuo et al. | 2014
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Density functional theory approach to gold-ligand interactions: Separating true effects from artifactsKoppen, Jessica V. / Hapka, Michał / Modrzejewski, Marcin / Szczęśniak, Małgorzata M. / Chałasiński, Grzegorz et al. | 2014
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Coverage effect on reactivity can be more complicated than what you believe: H2 dissociation on H-precovered Pd(111)Sun, Y. M. / Dong, W. / Yan, X. H. et al. | 2014
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Metal-phthalocyanine ordered layers on Au(110): Metal-dependent adsorption energyMassimi, Lorenzo / Angelucci, Marco / Gargiani, Pierluigi / Betti, Maria Grazia / Montoro, Silvia / Mariani, Carlo et al. | 2014
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Kinetics of phase separation in polymer mixtures: A molecular dynamics studySingh, Awaneesh / Puri, Sanjay / Dasgupta, Chandan et al. | 2014
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Elucidating the effects of adsorbent flexibility on fluid adsorption using simple models and flat-histogram sampling methodsShen, Vincent K. / Siderius, Daniel W. et al. | 2014
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A molecular dynamics study of ambient and high pressure phases of silica: Structure and enthalpy variation with molar volumeRajappa, Chitra / Sringeri, S. Bhuvaneshwari / Subramanian, Yashonath / Gopalakrishnan, J. et al. | 2014
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Response to “Comment on ‘Third order susceptibilities in supercooled liquids and the “box model” theory versus experiments’” [Pick, R. M. et al. | 2014
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Long-time self-diffusion of charged spherical colloidal particles in parallel planar layersContreras-Aburto, Claudio / Báez, César A. / Méndez-Alcaraz, José M. / Castañeda-Priego, Ramón et al. | 2014
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The gas-liquid surface tension of argon: A reconciliation between experiment and simulationGoujon, Florent / Malfreyt, Patrice / Tildesley, Dominic J. et al. | 2014
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Erratum: “Interferometric background reduction for femtosecond stimulated Raman scattering loss spectroscopy” [Dobner, Sven / Cleff, Carsten / Fallnich, Carsten / Groß, Petra et al. | 2014
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Communication: Relative diffusion in two dimensions: Breakdown of the standard diffusive model for simple liquidsLitniewski, Marek / Gorecki, Jerzy et al. | 2014
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Dynamics of gas phase Ne* + NH3 and Ne* + ND3 Penning ionisation at low temperaturesJankunas, Justin / Bertsche, Benjamin / Jachymski, Krzysztof / Hapka, Michał / Osterwalder, Andreas et al. | 2014
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Resonant vibrational energy transfer in ice IhShi, L. / Li, F. / Skinner, J. L. et al. | 2014
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Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theoriesGarza, Alejandro J. / Jiménez-Hoyos, Carlos A. / Scuseria, Gustavo E. et al. | 2014
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Improved master equation approach to quantum transport: From Born to self-consistent Born approximationJin, Jinshuang / Li, Jun / Liu, Yu / Li, Xin-Qi / Yan, YiJing et al. | 2014
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Optimal driving of isothermal processes close to equilibriumBonança, Marcus V. S. / Deffner, Sebastian et al. | 2014
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Laboratory study of nitrate photolysis in Antarctic snow. I. Observed quantum yield, domain of photolysis, and secondary chemistryMeusinger, Carl / Berhanu, Tesfaye A. / Erbland, Joseph / Savarino, Joel / Johnson, Matthew S. et al. | 2014
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Theoretical spectroscopic investigations of HNSq and HSNq (q = 0, +1, −1) in the gas phaseBen Yaghlane, S. / Jaidane, N.-E. / Cotton, C. E. / Francisco, J. S. / Al Mogren, M. M. / Linguerri, R. / Hochlaf, M. et al. | 2014
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Experimental verification of the high pressure crystal structures in NH3BH3Huang, Yanping / Huang, Xiaoli / Zhao, Zhonglong / Li, Wenbo / Jiang, Shuqing / Duan, Defang / Bao, Kuo / Zhou, Qiang / Liu, Bingbing / Cui, Tian et al. | 2014
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Glass transition of ionic liquids under high pressureRibeiro, Mauro C. C. / Pádua, Agílio A. H. / Gomes, Margarida F. Costa et al. | 2014
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First principles investigation of the initial stage of H-induced missing-row reconstruction of Pd(110) surfacePadama, Allan Abraham B. / Kasai, Hideaki et al. | 2014
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NMR relaxation of the orientation of single segments in semiflexible dendrimersMarkelov, Denis A. / Dolgushev, Maxim / Gotlib, Yuli Ya. / Blumen, Alexander et al. | 2014