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Theoretical and Computational Chemistry of Superatom Materials

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

Deadline for manuscript submissions: 31 May 2024 | Viewed by 344

Special Issue Editors

E-Mail Website
Guest Editor
School of Physical Science and Technology, Southwest University, Chongqing, China
Interests: catalytic science; quantum physics; superatom material; solar cell; photocatalysts
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
School of Physical Science and Technology, Southwest University, Chongqing, China
Interests: magnetism; metal-organic frameworks; organometallic clusters; 2D materials

Special Issue Information

Dear Colleagues, 

Developing advanced materials based on atoms, molecules, or clusters is a rapidly progressing field of physics, chemistry, and materials sciences, attracting a large number of researchers from all around the world. Superatom as a special cluster can mimic the physical and chemical properties of atoms, which is viewed as the building blocks of various functional materials. However, the exploration of superatom materials is restricted, due to the strong agglomeration of superatoms. Herein, we focus on the superatom materials that can be used as reactants for preparing other advanced materials, and whose basic superatom building blocks are hardly changed in the preparation process. For this Special Issue, we hope to accept works that can estimate the physical and chemical properties of superatom materials via the theoretical computations or experimental methods.

Dr. Tingwei Zhou
Dr. Peng Wang
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. 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 2700 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.


  • superatom material
  • photocatalyst
  • solar cell
  • LED
  • density functional theory
  • experimental method

Published Papers

This special issue is now open for submission.
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