Density Functional Theory: From Fundamentals to Applications
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 30 September 2025 | Viewed by 965
Special Issue Editor
Interests: DFT; theoretical and computational chemistry; new functional materials; surface modification; electronic proprieties; chemical bond, structure, and reactivity; gas sensing; self-powered technology; triboelectric nanogenerator; online detection
Special Issue Information
Dear Colleagues,
Density Functional Theory (DFT) has emerged as a pivotal computational approach in quantum chemistry and condensed matter physics, bridging the gap between theoretical insights and practical applications. At its core, DFT provides a framework for understanding the electronic structure of many-body systems by expressing the energy of a system as a functional of its electron density. DFT has found extensive applications across various fields, including materials science, nanotechnology, and chemistry. It enables the prediction of molecular geometries, reaction pathways, and properties of solids, which are crucial for designing novel materials and understanding complex chemical processes.
Advancements in computational power and algorithmic techniques have further enhanced DFT’s capabilities, allowing for the simulation of larger systems and more accurate predictions. As the demand for efficient computational methods continues to grow, DFT stands out as an indispensable tool in both fundamental research and industrial applications. Its ability to provide reliable insights into electronic structures and interactions lays the groundwork for future innovations in chemistry, physics, and materials engineering.
The aim of this Special Issue is to provide potential readers with an overview of recent challenges and developments in the fields of computational chemistry and molecular modeling, particularly those pertaining to gas sensing fundamental mechanism analysis and application upon 1D/2D nanomaterials. Reviews, full papers, and short communications covering the methodology, theory, and application aspects of molecular modeling are equally welcomed.
Dr. Yingang Gui
Guest Editor
Manuscript Submission Information
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Keywords
- DFT
- theoretical and computational chemistry
- new functional materials
- surface modification
- structural optimization
- electronic proprieties
- chemical bond, structure, and reactivity
- gas sensing
- adsorption and desorption
- nanomaterials and nanotechnology
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