Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry

Dear Colleagues,

For a few years, quantum chemical modeling of materials has experienced a tremendous boost, which is in line with the available computation power. However, Moore’s law being respected or not, the difficulty in modeling has now been shifted to the construction of the model itself. Of course, the accuracy of the calculations can be improved further, but the main chemical properties and their trends are relatively well-reproduced nowadays. One can say that density functional theory (DFT) is now at a mature age and that it can be used as a reliable prediction tool in material science applications. Nevertheless, DFT is especially efficient at describing chemical phenomena at the molecular level, and the systems studied increase continuously in size and complexity. The size of the system is directly related to the computation power, and the complexity is related to the quality of the calculation method and the representation of the chemical environment in the model. It is the latter property that brings the computational chemist’s chemical intuition and general chemistry knowledge the forefront. In this Special Issue, we want to focus on the construction of pertinent models that are able to describe and predict, as accurately as possible, with available computation power, the chemistry of materials.

Prof. Frederik Tielens
Guest Editor

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• DFT
• Surface science
• Heterogenous catalysis
• Oxides
• Metals
• Biological minerals
• Adsorption
• Electrochemistry
• Self-assembled monolayers
• Solid/Liquid interface