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Special Issue "Computational Modeling of Processes Occurring at Hybrid Interfaces"

A special issue of Materials (ISSN 1996-1944).

Deadline for manuscript submissions: closed (20 December 2019) | Viewed by 239

Special Issue Editors

1. Istituto di Chimica della Materia Condensata e di Tecnologie per l'Energia del CNR, Via Francesco Marzolo 1, 35131 Padova, Italy
2. Dipartimento di Scienze Chimiche, Università di Padova, via Francesco Marzolo 1, 35131 Padova, Italy
Interests: computational modeling; density functional theory; surfaces; adsorption; thin films; metal oxides; self-assembly
Inorganic Chemistry at the Chemistry Department, University of Padova, 35131 Padova, Italy
Interests: surface-supported-supramolecular-architectures; transition metal complexes; DFT; X-ray absorption spectroscopy
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Special Issue Information

Dear Colleagues,

The past few years have witnessed an impressive growth of theoretical investigations of hybrid interfaces, where organic molecules interact with inorganic solid surfaces, either metallic or insulating. This interest has been stimulated by the wide range of functionalities not achievable with traditional materials, which make these systems suitable for applications in diverse fields, such as optics, electronics, energy storage, energy conversion, catalysis, sensing, mechanics, and nanomedicine. From the theoretical/computational point of view, hybrid interfaces represent a vast playground, where the interest can be focused on the electronic or optical properties of the single adsorbed molecules,  on the rationalization of the collective properties of the organic film, either at the structural or at the chemical level, and, finally, to a peculiar and still poorly understood aspect, which involves the exchange of atoms between the organic and the inorganic part. These problems are best managed with different approaches, so that multi-scale strategies can be required to model the most complex cases. All these aspects make the theoretical modeling of hybrid interfaces a truly interesting and challenging research field.

Dr. Andrea Vittadini
Prof. Dr. Maurizio Casarin
Guest Editors

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 submissions that pass pre-check are 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. Materials 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 2300 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 Science
  • Materials Science
  • Sufaces and Interfaces
  • Adsorption
  • Epitaxy
  • Thin films
  • Surface treatments
  • Organic compounds
  • Catalysis
  • Chemical-physical processes.

Published Papers

There is no accepted submissions to this special issue at this moment.
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