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Special Issue "Recent Advances in DFT: Theory, Simulations 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: 30 November 2019

Special Issue Editor

Guest Editor
Dr. Mauricio Alcolea Palafox

Universidad Complutense de Madrid, Department of Physical Chemistry, Madrid, Spain
Phone: 913944272
Interests: computational chemistry; DFT methods; fundamental theory and applications; vibrational spectroscopic simulations

Special Issue Information

Dear Colleagues,

DFT methods have become very popular today and have become an invaluable tool for many researchers across a range of disciplines. This is due to the pragmatic observation that it is less computationally intensive than other methods with similar accuracy, or even better in some cases, such as in the theoretical prediction of vibrational spectra. Thus, DFT methods have widespread applications for the investigation of the electronic structure and chemical processes of many systems, in special molecules and condensed phases, which is crucial for molecular design and chemical synthesis. DFT methods provide invaluable information, complementary to the experimental data, about molecular systems and processes, and thus they represent very powerful tools for the interpretation and understanding of experimental results.

Due to the importance of DFT methods and their extensive applications, unpublished manuscripts that report these applications to any organic, inorganic or organometallic system and their experimental values are welcome for this Special Issue. In addition, advances in theoretical methods will also be accepted.

Dr. Mauricio Alcolea Palafox
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 1800 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
  • Quantum chemical calculations
  • Molecular design
  • Vibrational spectra simulations
  • Electronic properties

Published Papers

This special issue is now open for submission, see below for planned papers.

Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Author: Ayako Nakata

Affiliation: National Institute for Materials Science, Japan

Tentative title: Spin-dependent multi-site local orbitals in large-scale DFT code CONQUEST


Author: Peng Xi

Affiliation: North China Institute of Science and Technology, China

Tentative title: The hydrophobicity of the coal kaolinite using DFT


Author: Yahia Mabkhot

Affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Khalid University, Saudi Arabia

Tentative title: Molecular Structure, Spectroscopic Signatures and Reactivity Studies of Nepetalactone Using Density Functional Theory

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