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Implementation and application of intrinsic reaction coordinate methods based on dft-schemes for the investigation of metalorganic reaction mechanism

Objective



The increasing employment of transition metal containing compounds in the industrial production (i. e. Ziegler-Natta Polymerisation) or in medicine (i. e. cis-platina anti-tumor agents) shows the need of investigation of the underlying mechanism of metalorganic reactions.
The understanding of these reactions at the microscopic level requires calculations with the computationally most sophisticated methods. While traditional ab initio schemes are too expensive, Density-Functional-Theory (DFT) based schemes promise to give reliable results. The Amsterdam-Density-Functional program is the only pure DFT code developed in Europe. The parallel version of this code, currently developed with the support of the EC through the Europort 2 project within the ESPRIT- III framework, opens the way to calculate efficiently the large number of data required in a realistic period of time.
We now want to use these possibilities to implement new features and to improve the performance of the calculations.
The existing knowledge of information technologies and the theoretical background of density functionals in the workgroup of Prof. Baerends form together with the available hardware an in Europe unique platform to reach the aspired goals.

Funding Scheme

RGI - Research grants (individual fellowships)

Coordinator

VRIJE UNIVERSITEIT AMSTERDAM - VERENIGING VOOR CHRISTELIJK WETENSCHAPPELIJK ONDERWIJS
Address
1083,De Boelelaan 1083
1081 HV Amsterdam
Netherlands

Participants (1)

Not available
Germany