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Special Issue "Halogen Bonding: Insights from Computational Tools"

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

Deadline for manuscript submissions: 30 December 2019

Special Issue Editor

Guest Editor
Dr. Paulo Jorge Costa

University of Lisboa, Faculty of Sciences, BioISI - Biosystems & Integrative Sciences Institute, Campo Grande, C8 bdg, 1749-016 Lisboa, Portugal
Website | E-Mail
Interests: computational chemistry; molecular modeling and simulation; halogen bonds; molecular recognition; reaction mechanisms

Special Issue Information

Dear Colleagues,

The distinctive features of halogen bonds have prompted their widespread application in many areas such as supramolecular chemistry, crystal engineering, catalysis, medicinal chemistry, and chemical biology, among others. Given their relevance, computational and molecular modeling methods are extremely helpful in the quest for further understanding the phenomenon or to guide new experimental work. Indeed, theoretical studies are in the frontline of quarrels concerning the nature of the halogen bond, and the study of solvent and substituent effects.

This Special Issue aims to highlight the role of computational methodologies in the study of halogen bonds, ranging from the most common quantum mechanics calculations to force field-based methods. Therefore, original manuscripts reporting the application of computational tools in the study of halogen-bonded systems are encouraged. In addition, perspectives and reviews are also welcome.

Dr. Paulo Jorge Costa
Guest Editor

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 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 1800 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.


  • Halogen bonding
  • Computational studies
  • Molecular simulation
  • Sigma-hole interactions
  • Noncovalent interactions

Published Papers

This special issue is now open for submission.
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
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