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Special Issue "Magnetism in Chemistry"

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (30 May 2023) | Viewed by 1158

Special Issue Editors

MagnetoCat SL, Calle General Polavieja 9, 3Iz, 03012 Alicante, Spain
Interests: inorganic chemistry; organometallic catalysis; computational organometallic catalysis; computational organocatalysis; computational solid state chemistry and magnetism; computational host-guest chemistry; reaction mechanisms; computational methodologies for synthesis-theory synergy; bonding analysis
Special Issues, Collections and Topics in MDPI journals
Dr. José Gracia
E-Mail Website
Guest Editor
MagnetoCat SL, Alicante, Spain
Interests: theoretical chemistry
Department of Analytical Chemistry, National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia
Interests: coordination chemistry; quantum chemistry; chemistry of macrocyclic compounds; nanosciences; scientometrics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue is entirely dedicated to magnetic interactions in chemistry. Magnetic interactions in a solid (or molecule) result from the couplings between the spins of its electrons in open shells. The spin is the intrinsic magnetic moment of the electron, our understanding of which emerges from the pioneering works of W. Pauli and P. Dirac, who reconcile relativity theory with quantum mechanics.

Magnetic couplings, or spin potentials, are the quantum interactions of homogeneous or heterogeneous catalysts that may be tuned properly to improve catalyzed chemical reactions by boosting kinetic/thermodynamic aspects (e.g., determining an acceleration of the reaction rate) or transport properties. Magnetic catalysts, with extended ferromagnetic interactions in at least one direction of space, have received substantial attention in the last decade because of their capability to catalyze notable non-conserving spin reactions such as those for the production and use of green hydrogen, water splitting and hydrogen oxidation, for instance. This topic is of such relevance nowadays that a new branch of heterogeneous catalysis can be introduced, by the name of “spintrocatalysis”.

The “spintrocatalysis” is a type of catalysis that can be influenced, tuned and improved by adjusting the electronic spins as well as the intrinsic magnetic domains of the catalyst. Many authors also report the use of external magnetic fields (extrinsic magnetism) or a mix of intrinsic and extrinsic effects to improve catalytic reactions.

Recent theoretical studies suggest that quantum exchange mechanisms are crucial to generate dominant ferromagnetic spin channels with metallic conductivity in heterogeneous catalysts; it has been demonstrated, in fact, that both dominant ferromagnetic interactions and metallic conductivity are prerequisites to achieve excellent catalytic properties. These studies have uncovered the rules that describe the different behaviors of electrons according to their spins, the quantomechanic interactions of exchange and correlation and the formation of intrinsic domains and the impact that all these factors bring to bear on heterogeneous catalysis. These new theoretical rules have already been helping researchers to address the difficult challenges of synthesizing and characterizing novel magnetic structures with the required optimal magnetic and spin-transport properties.

Spin-polarized GGA DFT functionals, corrected by Hubbard term U (among others), are currently the most applied computational methods to investigate magnetism in chemistry, although other methods such as Meta-GGA or hybrid DFT functionals, correlated post-HF methods (specifically MP2), statistical methods (such as Monte Carlo) or machine learning have been surfacing on the scene during the last decade (mainly encouraged by the concomitant technological developments in computation).

The present Special Issue welcomes submissions of original research articles and reviews that demonstrate significant advances in the field of magnetism in heterogeneous or homogeneous chemistry, such as:

  • structural characterizations demonstrating novel magnetic orderings for known catalysts;
  • chemical studies providing solid proofs of improvement in catalytic performances (reaction rate, selectivity, flow rate…) by intrinsic and/or extrinsic magnetism;
  • innovative theoretical treatments, theoretical advances and new models in understanding and clarifying the role of magnetism in chemical reactions;
  • state-of-the-art DFT (and beyond-DFT) computation, computational analyses, and simulations able to clarify crucial aspects of magnetism in chemistry;
  • new synergistic approaches utilizing theory, computation and experiments devoted to clarifying crucial aspects of magnetism in chemistry.

Dr. Mauro Fianchini
Dr. José Gracia
Prof. Dr. Oleg V. Mikhailov
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 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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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.



  • magnetism
  • catalysis
  • spin
  • spin-orbit
  • magnetic field

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4 pages, 177 KiB  
Introduction from Guest Editors to Special Issue “Magnetism in Chemistry”
Int. J. Mol. Sci. 2023, 24(2), 899; https://doi.org/10.3390/ijms24020899 - 04 Jan 2023
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Magnetism in a chemical compound is the macroscopic result of the couplings of the spins of electrons within in it [...] Full article
(This article belongs to the Special Issue Magnetism in Chemistry)
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