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The qLEAP Center for Theoretical Chemistry was established on May 1, 2012 and is funded by European Research Council (ERC) grant, FP7-Ideas. It is located at the Department of Chemistry, Aarhus University.

It is a research center in theoretical chemistry with particular focus on developing high-accuracy quantum chemical methods for large molecular systems.



It is a long-term goal of molecular science to be able to describe the molecular world based on the laws of quantum mechanics. Many years of theoretical research and the on-going revolution in computer technology have made quantum mechanics applicable to small molecules, where quantum-mechanical calculations have reached an accuracy often challenging experimental results. However, limitations of existing quantum mechanical methods to describe the large molecular systems that modern molecular science often deals with, represents a road block to progress. This suggests that profoundly different approaches must be taken to describe such systems. The main focus of the center will be on the theoretical development of the description of large molecular systems on the basis of quantum mechanics.

European Union’s Seventh Framework Programme

This project has received funding from the European Union’s Seventh Framework Programme for research, technological development and demonstration under grant agreement no 291371.

Danish Council for Independent Research

This project has received funding from the Danish Council for Independent Research, Natural Sciences.