Theoretical Calculation and Molecular Modeling of Nanomaterials

Dear Colleagues,

The success of computational chemistry and chemical modeling of materials is in line with the available computation power and techniques, evolving every day. This evolution has kept chemists’ skills in the limelight. Indeed, Moore’s law being respected or not, modeling has now shifted to the creation of the model itself. Of course, the accuracy of calculations can be still be improved, but the main chemical properties and their trends are relatively well reproduced today. One can say that DFT is now at a mature age, and that it can be used as a reliable prediction tool in material science applications. Classical molecular dynamics is indispensable for the study of large systems. Other methods are emerging, though, such as AI-based methods. We are entering an exciting era in which our own creativity will be the limit for understanding our environment—the era of multiscale modeling. In this Special Issue, we want to focus on the construction of pertinent models that can describe and predict, as accurately as possible with the available computation power and techniques, the chemistry of nanomaterials.

Prof. Dr. Frederik Tielens
Guest Editor

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