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One of the key objectives of green chemistry is the design of environmentally benign substances. The design of new substances with specific properties relies on the knowledge of the properties of their molecules, which are investigated with the methods of theoretical chemistry. Therefore, cross-disciplinarity between the two areas is important, both in chemistry practice and for the educational level. The current work explores ways of attracting students’ attention to the challenges of molecular design, through an overview of the issues that are relevant to the chemical industry.
The design of new substances with desired properties involves the design of new molecules enabling the substances to have those properties. The design relies on the prediction of the properties of not-yet-synthesised molecules. Theoretical chemistry methods are the methods enabling the best currently possible predictions. The outline in the previous section is functional to acquaint students taking a theoretical/quantum chemistry course with the molecular design challenges of the chemical industry. It is also suggested that the familiarisation is pursued in a way that maximises students’ active engagement, following the approach described in , where different students, or small groups of students, select specific themes, search for the literature and try to organise the material into a coherent discourse. It is also suggested that students are invited to pay specific attention to the quantum chemistry contributions highlighted in the literature, or to those that they consider possible on the basis of what they are learning in the course. Finally, it is suggested as particularly important that this exercise is also carried out in higher education in those regions where theoretical/computational chemistry research is still scarce and the very teaching of theoretical chemistry poses challenges because of the scarcity of experts, like in many parts of Sub-Saharan Africa. Stimulating the awareness of the relevance of computational and quantum chemistry for the industry and for sustainable development is likely to encourage greater attention to this area of chemistry, both from postgraduate students and from academic authorities.