Journal Browser

Journal Browser

Theory and Simulations of Single-Molecule Magnets

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

Deadline for manuscript submissions: closed (15 June 2021) | Viewed by 410

Special Issue Editor

Guest Editor
Centro de investigacion en Nanomateriales y Nanotecnologia (CINN), University of Oviedo, El Entrego, Spain
Interests: materials science; nanotechnology; carbon-based materials; graphene; nanoribbons
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Molecular magnets are systems with a series of transition metal atoms surrounded by ligands. The magnetic properties of these molecules, which can be used to design magnetic storage and spintronic devices, depend on the interplay between properties such as super-exchange, spin–orbit coupling, and the crystal field. The correct prediction of these properties using ab initio methods is, however, not easy, and theoretical results often differ from experimental ones. In this issue, we cover the latest developments of simulations of single-molecular magnets using ab initio methods.

Prof. Dr. Victor M. García-Suárez
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 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.


  • Single-molecule magnets
  • Ab initio methods
  • DFT
  • Multireference methods
  • Quantum Monte Carlo

Published Papers

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