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QCexplore aims to enhance understanding of chemical reaction networks by developing an automated software framework for exploring these networks. It integrates advanced quantum-chemical methods to identify reaction pathways, with applications in origins of life research and enzyme design.
Gaining comprehensive insights into chemical and biochemical reaction networks is crucial for understanding and controlling molecular and catalytic processes; however, unraveling their intricate mechanisms remains a key challenge.
QCexplore will provide a generally applicable solution to this challenge by developing an unbiased quantum-chemical reaction network exploration method and a highly efficient, fully automated open-source software framework.The starting point for these developments is o…
LUDWIG-MAXIMILIANS-UNIVERSITAET MUENCHEN
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