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: closed (15 February 2020) | Viewed by 41995
Special Issue Editor
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
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Keywords
- Halogen bonding
- Computational studies
- Molecular simulation
- Sigma-hole interactions
- Noncovalent interactions
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