WorldCat Identities

Rösch, Notker

Overview
Works: 11 works in 15 publications in 2 languages and 73 library holdings
Roles: Other, Honoree, Author
Publication Timeline
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Most widely held works by Notker Rösch
Theoretical Studies of Catalytic Transformations of Hydrocarbons over Transition Metals by Duygu Basaran( )

1 edition published in 2013 in English and held by 25 WorldCat member libraries worldwide

On Using Domain Knowledge for Advanced Programming Tools Notker Rösch by Anca Berariu( )

1 edition published in 2016 in English and held by 16 WorldCat member libraries worldwide

Electronic structure calculations for underständing surfaces and molecules : in honor of Notker Rösch( Book )

2 editions published in 2005 in English and held by 10 WorldCat member libraries worldwide

Die SCF-X[alpha]-Scattered-Wave-Methode [SCF-X-alpha-Scattered-Wave-Methode] und ihr Beitrag zur Lösung chemischer Probleme by Notker Rösch( Book )

1 edition published in 1976 in German and held by 1 WorldCat member library worldwide

Carboxylic acid formation by hydroxyl insertion into acyl moieties on late transition metals1( )

1 edition published in 2017 in English and held by 1 WorldCat member library worldwide

Abstract : With a DFT approach, we systematically examined the barriers for OH insertion into acyl moieties on late transition metals, a reaction pertinent to the catalytic decarboxylation of biomass. Abstract : Aqueous phase reforming of alcohols over Pt has been discussed to operate along two pathways, decarbonylation and decarboxylation. To gain a better understanding of the activity of various catalysts for decarboxylation, we examined computationally a key step of this mechanism on the 12 transition metals of groups 8 to 11, namely the formation of a carboxylic acid intermediate via metal-mediated insertion of OH into an acyl group. The trend of the calculated barriers of OH insertion parallels the oxophilicity of the metals. A separation of the reaction into two formal steps isolates OH activation as a major contribution to the barrier and, not unexpectedly, indicates a strong dependence on the OH adsorption energy. A decomposition analysis of the activation energy reveals that weaker OH adsorption also correlates with the interaction energy between the adsorbed fragments in the transition state, thus indirectly lowering the barrier for OH insertion. Metals in the bottom right-hand corner of the transition metal block studied -Pt, Au, and Ag- bind OH relatively weakly, hence feature a high OH insertion activity. We applied these findings to rationalize various experimental results and suggest catalysts for decarboxylation
Die SCF-XAlpha-Scattered-Wave-Methode und ihr Beitrag zur Lösung chemischer Probleme by Notker Rösch( Book )

1 edition published in 1976 in German and held by 1 WorldCat member library worldwide

Molecules at surfaces : electronic structure and dynamics( Book )

1 edition published in 1993 in English and held by 1 WorldCat member library worldwide

Supplement to Chapter 4, "Semi-empirical relativistic molecular structure calculations" by Pekka Pyykkö by Pekka Pyykkö( )

1 edition published in 1988 and held by 0 WorldCat member libraries worldwide

Special issue in honor of Dr. Michael Zerner( Book )

1 edition published in 2000 in English and held by 0 WorldCat member libraries worldwide

 
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Audience Level
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  Kids General Special  
Audience level: 0.90 (from 0.87 for Molecules ... to 1.00 for Supplement ...)

Associated Subjects
Languages
English (12)

German (2)