10th Anniversary of Computation—Computational Chemistry
A special issue of Computation (ISSN 2079-3197).
Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 10065
Special Issue Editors
Interests: density functional theory (DFT); electronic structure of solids and surfaces; chemical bonding; spectra; high-performance computing; Wien2k code
Special Issues, Collections and Topics in MDPI journals
Interests: development and application of density functional theory; chemical reactivity and catalytic systems
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Computational chemistry is becoming increasingly important in the context of developing a basic understanding of the relation between the atomic structure and properties of a material. Many papers have already been published in this field, including in this journal. In these simulations, simplifications or idealizations are often used to make computations feasible. A critical analysis of the methodology is thus needed to improve the quality of such computations. For example, for the electronic structure, a quantum mechanical treatment is needed, often conducted by means of density functional theory (DFT) based on functionals. One crucial aspect that needs to be determined is which of them leads to agreement with experimental data. In this context, other topics can become important, such as temperature, pressure, magnetism, substitutions, or relativistic effects (for heavy elements). High accuracy is needed to evaluate rather similar cases (e.g., magnetic anisotropy). By improving efficiency, one can investigate more complex structures (which better represent a real system). With systematic studies, one can find trends, which allow for improving structure property relations based on new insights. For these reasons, we intend to publish a Special Issue focusing on current challenges and presenting future innovations.
In addition to solid-state research, numerical analysis, machine learnings, artificial intelligence, computational biology, and bioinformatics are further topics of interest in the important developments in computational chemistry.
Prof. Dr. Karlheinz Schwarz
Prof. Dr. Henry Chermette
Guest Editors
Manuscript Submission Information
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