Density Functional Theory Application on Chemical Calculation
A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Chemistry".
Deadline for manuscript submissions: closed (20 December 2023) | Viewed by 3963
Special Issue Editor
Interests: quantum chemistry; mechanisms of chemical reactions; nitro compounds and explosives; organoelement compounds; metal clusters and transition metal complexes
Special Issue Information
Dear Colleagues,
Chemical calculations—methods of quantum chemistry—have become an integral part of most chemical research. Chemical calculations make it possible to study chemical processes in detail at the molecular level, to determine ways to improve the required properties and characteristics of chemicals and chemical processes, thereby increasing the effectiveness of experimental research and contributing to scientific and technological progress in general. Modeling chemical processes using an exact numerical solution of the Schrodinger equation for all elementary particles (electrons and nucleons) in a reasonable time is currently impossible. Therefore, various approximations are used that allow us to achieve reliable results without significant loss of their reliability. Now, the methods of density functional theory, among all modern methods of quantum chemistry, have an optimal ratio of modeling accuracy and the amount of computing resources spent. This has contributed to their widest dissemination as a tool of theoretical research. Of course, the methods of density functional theory have their limits of application. For example, they are not systematically improved, which is why it is impossible to unambiguously predict which functionality will lead to a smaller error in the calculation. Therefore, the choice of a specific DFT functional is either based on comparison with data obtained using methods of more accurate theories, or most often based on published results of DFT calculations by other scientists for similar objects and reactions. In this Special Issue of "Density Functional Theory Application on Chemical Calculation”, we invite you to publish the results of studies in which the main tool was the methods of density functional theory and which examines the applicability of these methods to specific chemical objects, their accuracy for specific physicochemical properties, and more. Full documents, messages and reviews are welcome.
Dr. Denis V. Chachkov
Guest Editor
Manuscript Submission Information
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Keywords
- density functional theory
- time-dependent DFT
- quantum chemistry
- chemical calculation
- mechanisms of chemical reactions
- structure and properties of chemicals
- electronic structure
- theoretical research
- novel materials
