Advances in Density Functional Theory (DFT) Calculation, 2nd Edition
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 December 2026 | Viewed by 238
Special Issue Editor
Interests: polymorphism; DFT calculations; NMR parameter calculations; crystal structure prediction; molecular dynamics simulations; phase transitions; solvates; drugs
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
In recent years, various approaches to computing in chemistry, including quantum chemistry, have become increasingly important. This is indicated, firstly, by their constantly expanding application in many diverse areas, such as the calculation of various structures and their properties, the development of medicines and new functional materials, etc. Secondly, the active development of and general interest in this area of science is expressed in the constant growth of the number of publications on theoretical chemistry, in particular the theory of the density functional.
The constant development of theoretical chemistry, on one hand, and the growing needs of experimental chemistry, on the other hand, led to the development and expansion of the use of density functional theory for calculating various molecular systems and their properties.
This Special Issue explores advances in the calculation of various atomic–molecular systems via the density functional theory (DFT) method. It welcomes articles with the results of calculations for new substances, functional materials, solvation models, catalysts and catalytic processes, etc. In addition, articles of a complex nature, which present data on experimental and theoretical methods (including QTAIM and etc.) for conducting research on materials, the connection between theory and experiment, etc., are welcome. At the same time, review articles both on the theory of the density functional in general and on its application in certain areas and systems, in particular, are important.
Dr. Łukasz Szeleszczuk
Guest Editor
Manuscript Submission Information
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Keywords
- DFT
- theoretical and computational chemistry
- new functional materials
- calculations of new materials and catalysts
- characterization of the catalytic materials
- non-covalent interactions (NCI)
- biological activities
- electronic properties
- kinetics and catalysis
- QTAIM
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Related Special Issue
- Advances in Density Functional Theory (DFT) Calculation in Molecules (16 articles)
