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Quantum Chemical Calculations of Transition Metal Complexes

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High Performance Computing in Science and Engineering 2000

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Abstract

Transition metal complexes show a wide variety of chemical reactions. To gain insight into the bonding situation of these complexes and the transition states involved in these reactions is not only crucial for understanding the underlying principles, but even more for finding new reaction pathways or optimising reaction conditions in chemical industry. Where experiments fail to obtain the needful results, modern quantum chemical approaches can be utilised to investigate chemical systems and predict their properties. This is achallenging task for computational chemists and the necessary calculations, particularly at high levels of theory, are demanding in computational resources. Such calculations have been carried out in order to predict geometries, bond energies, and Lewis basicity of various transition metal complexes. The following chapters give an overview about the research of our group using computational resources of the HLR Stuttgart.

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Authors and Affiliations

  1. Fachbereich Chemie, Phillipps-Universität Marburg, Hans Meerwein Straße, Marburg, Germany, 35032

    Jan Frunzke & Gernot Frenking

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  1. Jan Frunzke
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  2. Gernot Frenking
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Editors and Affiliations

  1. Aerodynamisches Institut der RWTH Aachen, Wuellnerstraße zw. 5 u. 7, Aachen, Germany, 52062

    Egon Krause

  2. Interdisziplinäres Zentrum für Wissenschaftliches Rechnen, Universität Heidelberg, Im Neuenheimer Feld 368, Heidelberg, Germany, 69120

    Willi Jäger

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Frunzke, J., Frenking, G. (2001). Quantum Chemical Calculations of Transition Metal Complexes. In: Krause, E., Jäger, W. (eds) High Performance Computing in Science and Engineering 2000. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-56548-9_19

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  • DOI: https://doi.org/10.1007/978-3-642-56548-9_19

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