Special Issue "Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry"
A special issue of Nanomaterials (ISSN 2079-4991).
Deadline for manuscript submissions: closed (15 April 2019) | Viewed by 39419
Interests: density functional theory (DFT); silica-based materials; noble metals; bio- and biological materials; theoretical chemistry; computational chemistry; materials characterization at the atomic/molecular level
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Special Issue in Catalysts: Reactivity and Structural Dynamics of Catalysts
For a few years, quantum chemical modeling of materials has experienced a tremendous boost, which is in line with the available computational power. However, Moore’s law being respected or not, the difficulty of modeling is now shifted to the construction of the model itself. Of course, the accuracy of the calculations can be still be improved, but the main chemical properties and their trends are relatively well reproduced nowadays. 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. Nevertheless, DFT is especially efficient describing chemical phenomena at the molecular level, the systems studied increases 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 computational power, the chemistry of materials.
Prof. Dr. Frederik Tielens
Manuscript Submission Information
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- Surface Science
- Heterogenous Catalysis(oxides, metals, biological minerals)
- Self Assembled Monolayers
- Solid/Liquid interface