molecules-logo

Journal Browser

Journal Browser

Special Issue "Density Functional Theory: Fundamentals, New Developments, Challenges, and Applications"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: closed (31 October 2020).

Special Issue Editor

Prof. Dr. Benedito José Costa Cabral
Website
Guest Editor
BioSystems and Integrative Sciences Institute (BioISI), Faculty of Sciences, University of Lisboa 1749-016 Lisboa, Portugal
Interests: molecular dynamics, electronic properties of liquids and molecular solutions, hydrogen bonding, supramolecular chemistry, molecular sensors, density functional theory

Special Issue Information

Dear Colleagues,

Density functional theory is a reference method with a wide spectrum of applications in many different fields including physical and biological chemistry, and nanotechnology. The most popular implementations of DFT, which are extensively used by an extensive community of researchers from different areas, rely on the elegant Kohn–Sham formulation. Its success and predictive power reflect the long-term effort and dedication of many scientists. However, despite the significant improvements to the accuracy of DFT methods for predicting the fundamental properties of many-body interacting systems, it is known that for many systems and specific applications DFT is still not competitive in accuracy and universality with high-level ab initio methods. The way to the top of Jacob’s ladder needs a strong effort and the definition of new methodologies. This Special Issue of Molecules will present recent developments of DFT with emphasis on the following specific topics:

  • Kohn–Sham versus orbital-free DFT methodologies for solving Schrodinger’s equation
  • New hybrids for accurate thermochemical calculations
  • Long-range corrected exchange-correlation functionals for charge and energy transfer processes
  • Applications of improved DFT methods to the electronic properties of nanomaterials and complex biochemical systems
  • Applications of time-dependent DFT (TDDFT) for modeling the electron dynamics in the condensed phase

Prof. Benedito José Costa Cabral
Guest Editor

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 papers will be 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. Molecules 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 2000 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.

Keywords

  • DFT
  • Orbital-free DFT
  • Long-range corrected exchange-correlation functionals
  • Material sciences
  • Nanomaterials
  • Electronic properties of complex biochemical systems
  • TDDFT
  • Nonlinear optical materials

Published Papers (1 paper)

Order results
Result details
Select all
Export citation of selected articles as:

Research

Open AccessArticle
Experimental and Density Functional Theory Studies on 1,1,1,4,4,4-Hexafluoro-2-Butene Pyrolysis
Molecules 2020, 25(17), 3799; https://doi.org/10.3390/molecules25173799 - 21 Aug 2020
Cited by 1
Abstract
A series of thermal decomposition experiments were conducted over a temperature range of 873–1073 K to evaluate the thermal stability of 1,1,1,4,4,4-hexafluoro-2-butene (HFO-1336mzz(Z)) and the production of hydrogen fluoride (HF). According to the detected products and experimental phenomena, the thermal decomposition of HFO-1336mzz(Z) [...] Read more.
A series of thermal decomposition experiments were conducted over a temperature range of 873–1073 K to evaluate the thermal stability of 1,1,1,4,4,4-hexafluoro-2-butene (HFO-1336mzz(Z)) and the production of hydrogen fluoride (HF). According to the detected products and experimental phenomena, the thermal decomposition of HFO-1336mzz(Z) could be divided into three stages. Our experimental results showed that HF concentration gradually increased with the elevation of thermal decomposition temperature. In this present study, a total of seven chemical reaction pathways of HFO-1336mzz(Z) pyrolysis were proposed to explore the generated mechanism on products through density functional theory (DFT) with M06-2X/6-311++(d,p) level theory. The thermal decomposition mechanism of pure HFO-1336mzz(Z) was discussed and the possible formation pathways of HF and other main products were proposed. Full article
Show Figures

Figure 1

Back to TopTop