CORDIS Project
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This project develops Combinatorial Computational Chemistry to solve complex challenges in chemistry and materials science. It generates and screens candidate structures for applications such as biofuel production and energy-efficient fuel cells by optimizing nanoporous materials.
Combinatorial Computational Chemistry is developed as a standard tool to tackle complex problems in chemistry and materials science.
The method employs a series of state-of-the-art methods, ranging from empirical molecular mechanics to first principles calculations, as well as of mathematical (graph theoretical and combinatorial) methods.
The process is similar as in experimental combinatorial chemistry:
First, a large set of candidate structures is generated which is complete in the sense that…
CONSTRUCTOR UNIVERSITY BREMEN GGMBH
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