Zobrazeno 1 - 10 of 639 pro vyhledávání: '"Notker Rösch"'
1
Akademický článek
The origin of the particle-size-dependent selectivity in 1-butene isomerization and hydrogenation on Pd/Al2O3 catalysts
Autor: Alexander Genest, Joaquín Silvestre-Albero, Wen-Qing Li, Notker Rösch, Günther Rupprechter
Publikováno v: Nature Communications, Vol 12, Iss 1, Pp 1-8 (2021)
The selectivity of Pd catalysts in 1-butene hydrogenation and isomerization depends on nanoparticle size. Herein, the authors show by combining experiment and modeling that the type and specific properties of the contributing surface facets are decis
Externí odkaz: https://doaj.org/article/f10be24e23954ddf94bf38578dcbf1f7
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2
Akademický článek
Leaching of palladium atoms from small cluster models during Heck reactions – An experimental and theoretical study
Autor: Katharina Wussow, Andrea Abram, Klaus Köhler, Chun-Ran Chang, Alexander Genest, Jun Li, Notker Rösch
Publikováno v: Catalysis Communications, Vol 165, Iss , Pp 106441- (2022)
Relevant parameters for the leaching of palladium atoms from small Pd clusters during Heck reactions of bromobenzene and styrene have been explored computationally and experimentally. With density functional theory calculations, we modeled reaction f
Externí odkaz: https://doaj.org/article/c2b5ab863d744356b8189f3148861e36
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3
Akademický článek
Dynamics of Hole Trapping by G, GG, and GGG in DNA We thank Joshua Jortner, Notker Rösch, and Alexander Voityuk for stimulating discussions and critical reading of the manuscript. W.B.D. greatly appreciates a postdoc fellowship from the Alexander von Humboldt Foundation. Financial support from the Volkswagenstiftung is gratefully acknowledged.
Autor: Davis WB; Institut für Physikalische und Theoretische Chemie Technische Universität München Lichtenbergstrasse 4, 85748 Garching (Germany)., Naydenova I I, Haselsberger R, Ogrodnik A, Giese B, Michel-Beyerle ME
Publikováno v: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2000 Oct 16; Vol. 39 (20), pp. 3649-3652.
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6
Akademický článek
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7
How TeO Defects in the MoVNbTeO Catalyst Material Affect the V4+ Distribution: A Computational Study
Autor: Notker Rösch, Alexander Genest, Juan Manuel Arce-Ramos
Publikováno v: The Journal of Physical Chemistry C. 124:18628-18638
We studied computationally the effects of TeO defects on the distribution of reduced centers, V4+, in the MoVNbTeO M1 bulk material. To this end, we selected a distribution of V and Mo centers, constructed models with periodic boundary conditions, an
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::20362286f86fa73c4a7de92b8f492f3d
https://doi.org/10.1021/acs.jpcc.0c05447
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8
Hydration Structure and Hydrolysis of U(IV) and Np(IV) Ions: A Comparative Density Functional Study Using a Modified Continuum Solvation Approach
Autor: Elena A. Ivanova-Shor, Notker Rösch, Sven Krüger, Aleksey M. Shor, Ion Chiorescu
Publikováno v: The Journal of Physical Chemistry A. 124:3805-3814
We studied the hydration and the first hydrolysis reaction of U(IV) and Np(IV) ions in an aqueous environment, applying a relativistic density functional method together with a recently proposed variant of a continuum solvation model where the solute
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ce28e30322035d545040a2609a2d703
https://doi.org/10.1021/acs.jpca.9b11862
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9
The origin of the particle-size-dependent selectivity in 1-butene isomerization and hydrogenation on Pd/Al2O3 catalysts
Autor: Günther Rupprechter, Alexander Genest, Notker Rösch, Joaquín Silvestre-Albero, Wen-Qing Li
Publikováno v: Nature Communications
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
Nature Communications, Vol 12, Iss 1, Pp 1-8 (2021)
The selectivity of 1-butene hydrogenation/isomerization on Pd catalysts is known to be particle size dependent. Here we show that combining well-defined model catalysts, atmospheric pressure reaction kinetics, DFT calculations and microkinetic modeli
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ada9fc443bb9694a026d17295c433f3
https://doi.org/10.1038/s41467-021-26411-8
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