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Special Issue "Computational Design and Modelling of Organic Materials for Energy Applications"

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

Deadline for manuscript submissions: 15 May 2021.

Special Issue Editor

Dr. Daniele Padula
Guest Editor
Department of Biotechnology, Chemistry and Pharmacy, University of Siena, 53100 Siena, Italy
Interests: materials science; organic materials; organic semiconductors; organic photovoltaics; quantum chemistry; QM/MM; machine learning; circular dichroism

Special Issue Information

Dear Colleagues,

Thanks to their versatility, organic semiconductors play a central role in the search for solutions to some of the most fascinating problems in energy research. The quest for efficient and stable singlet fission materials or photocatalysts, the rationalization of the impact of three-dimensional order and disorder on charge mobility, and the elucidation of general design principles for emissive (TADF, AIE) candidates are only some of the challenges that our community is facing.

The objective of this Special Issue is to gather contributions that advance the design of organic materials or shed light on theoretical aspects of the physical processes involved, from a computational perspective.

We welcome communications, full papers, and reviews on the aforementioned topics.

Dr. Daniele Padula
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at 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.


  • Computational materials design
  • Computational materials screening
  • Organic materials
  • Singlet fission
  • TADF
  • AIE
  • Organic photovoltaics
  • Photocatalysis
  • Charge mobility
  • Electron–phonon coupling

Published Papers

This special issue is now open for submission.
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