Special Issue "Theoretical Calculation and Molecular Modeling of Nanomaterials"
Deadline for manuscript submissions: 20 January 2023 | Viewed by 12844
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
Special Issues, Collections and Topics in MDPI journals
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
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Nanomaterials is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
- surface science
- heterogeneous catalysis
- solid/liquid interface