Special Issue "Density Functional Theory Application on Chemical Calculation"
Deadline for manuscript submissions: 20 December 2023 | Viewed by 2903
Interests: quantum chemistry; mechanisms of chemical reactions; nitro compounds and explosives; organoelement compounds; metal clusters and transition metal complexes
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
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. Materials 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 2600 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.
- 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