Special Issue "New Advances in Density Functional Theory and Its Application"

A special issue of Computation (ISSN 2079-3197). This special issue belongs to the section "Computational Chemistry".

Deadline for manuscript submissions: 31 October 2019

Special Issue Editors

Guest Editor
Prof. Dr. Juan-Carlos Sancho-García

Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain
Website | E-Mail
Interests: developments and applications in DFT; OLEDs and Organic Electronics
Guest Editor
Prof. Dr. Emilio San-Fabián Maroto

Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain
Website | E-Mail
Interests: new exchange-correlation functionals; spin-polarization and TD-DFT studies
Guest Editor
Prof. Dr. José-Manuel García De la Vega

Department of Applied Physical Chemistry, Autonomous University of Madrid, E-28049 Madrid, Spain
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Phone: +34-914974963
Interests: molecular electronic structure; applications to magnetic spectroscopies
Guest Editor
Prof. Dr. Karlheinz Schwarz

Theoretical Chemistry Group, Materials Chemistry, TU Wien, A-1060 Vienna, Austria
Website | E-Mail
Phone: +43 1 58801 165301
Fax: +43 1 58801 165982
Interests: density functional theory (DFT); electronic structure of solids and surfaces; chemical bonding, spectra; high performance computing; Wien2k code

Special Issue Information

Dear Colleagues,

This Special Issue will consist of selected excellent papers from the “18th International Conference on Density-Functional Theory and its Applications”, which will be held in Alicante (Spain) from 22 to 26 July 2019.

This worldwide used theory constitutes one of the most applied quantum theories developed so far and has outstanding applications in many scientific fields. This Special Issue is dedicated to demonstrating how recent advances can pave the way towards cutting-edge applications for a better and more sustainable future.

We invite contributors to this edition to submit and present papers in a variety of fields, from concepts and developments to applications. Papers may report on original research, discuss methodological aspects, present new applications, and review the current state-of-the-art, or offer perspectives or future prospects for the field. The papers will undergo a strict peer-review process and, when accepted, be published to widely disseminate their contents and results.

Prof. Dr. Juan-Carlos Sancho-García
Prof. Dr. Emilio San-Fabián Maroto
Prof. Dr. José-Manuel García de la Vega
Prof. Dr. Karlheinz Schwarz
Guest Editors

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. Computation is an international peer-reviewed open access quarterly 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 350 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

  • New developments for exchange-correlation functionals
  • Time-dependent and real-time density-functional theory
  • Application of density-functional theory in condensed matter physics
  • Application of density-functional theory in chemistry
  • Application of density-functional theory in material science
  • Strongly correlated systems and solids
  • Biomolecular modeling and bioapplications

Published Papers

This special issue is now open for submission.
Computation EISSN 2079-3197 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
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