A panel of international experts was appointed in February 2002 by the Scientific Council for natural and Engineering Sciences, given the task of carrying out the evaluation of Theoretical Chemistry. The evaluation took place during April 14-21, 2002. During these days, and primarily at their home universities, the grant holders under review presented their research activities to the expert panel. The panel also interviewed the grant holders during that time. The present document reports the findings and recommendations of the expert panel, which considers its task fulfilled. According to the terms of reference of the expert panel, the international members take full responsibility for the report.