Density Functional Theory (DFT): From Conceptual Developments to Practical Applications
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 October 2026 | Viewed by 856
Special Issue Editors
Interests: DFT; TDDFT; computational chemistry; machine learning; cheminformatics
Interests: DFT; post-HF methods to the study of molecules and materials; chemical sensors; catalysis; photocatalysis
Interests: theoretical and computational chemistry; molecular properties; photophysical properties; reaction mechanisms; sensors; photocatalysts; biomarkers
Interests: DFT, TDDFT for molecular descriptors; molecular docking; QSAR; molecular dynamics simulations; free energy calculations
Special Issue Information
Dear Colleagues,
In recent decades, our understanding of quantum chemical methods and computational simulation skills has provided a robust tool for detailed descriptions and interpretations of the relationship between structure and properties in various chemical systems, ranging from molecules to materials. The state of the art of computational methods and theoretical chemistry offers powerful opportunities to investigate the underlying governing chemical phenomena in chemical systems for diverse applications, using robust tools based on Density Functional Theory (DFT) methods. This scenario has provided an expanding landscape of computational simulations, bridging theory with bench experimentation. Even though DFT has well-recognized limitations, the scientific community involved in the quantum chemistry field is making impressive strides in resolving these issues and creating new avenues for contributions that push the limits of computational chemistry. On the other hand, multidisciplinary research increasingly involves computational simulations based on DFT methods, where research is conducted through a combination of theoretical and experimental approaches. The continuous advancement of computational methods and codes, alongside the development of computer power, enables more accurate simulations and analyzing intricate systems, encompassing both molecular and material structures distinguished by significant atom quantities. This Special Issue will accept computational and/or integrated experimental-theoretical frameworks using DFT approaches.
Dr. Gerardo M. Casañola-Martin
Guest Editors
Dr. Yoan Hidalgo-Rosa
Dr. Manuel Treto-Suárez
Dr. Karel Mena-Ulecia
Guest Editor Assistants
Manuscript Submission Information
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Keywords
- density functional theory (DFT) methods
- Ab initio molecular dynamics
- elucidation of detection mechanisms
- electronic structure and binding energies
- catalysis and photocatalysis
- optical properties and excited-state dynamics
- DFT benchmarking and perspectives
- molecular descriptors based on density functional theory.
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