Structure and Bonding of Compounds: Experimental and Theoretical Studies
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 December 2026 | Viewed by 95
Special Issue Editors
Interests: computational and theoretical chemistry; ab initio calculations; DFT calculations; encapsulation; molecular logic gates; molecular sensors; photoinduced charge transfer processes; supramolecular systems
Special Issues, Collections and Topics in MDPI journals
Interests: hypertension; structure elucidation; nuclear magnetic resonance; spectroscopy; NMR spectroscopy; medicinal and pharmaceutical chemistry; molecular modeling; Raman spectroscopy; DSC; NMR structure elucidation
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The chemical bond is one of the most fundamental concepts in chemistry. It explains why atoms are attracted to each other, and why chemical reactions occur. There are two main categories of chemical bonds, based on their strength: primary or strong bonds, i.e., covalent, metallic, and ionic bonds, and secondary or weak bonds, i.e., dipole–dipole interactions, hydrogen bonds, etc. Different approaches are used to describe chemical bonding, i.e., molecular orbital (MO), valence bond (VB), electron localization function (ELF), the quantum theory of atoms in molecules (QTAIM), etc.
This Special Issue aims to highlight recent progress in computational methodologies, including machine learning approaches to molecular design and analysis. Driven by rapid advancements in quantum chemistry software and AI-driven predictions, it will address challenges in simulating complex molecular systems for drug discovery, materials science, and catalysis.
We invite original research, reviews, and perspectives on topics including density functional theory applications, machine learning for potential energy surfaces, molecular dynamics simulations, and basis set developments. Submissions from diverse regions, especially areas underrepresented in international collaborations, are encouraged. The Special Issue will feature high-impact work with experimental validation where possible, fostering interdisciplinary dialogue in physical and computational chemistry.
This Special Issue aims to gather new ideas and methodologies on all aspects of chemical bonding, as well as research studies on complex systems. Contributions in the form of original research or review articles are particularly welcome.
Prof. Dr. Demeter Tzeli
Prof. Dr. Thomas Mavromoustakos
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 250 words) can be sent to the Editorial Office for assessment.
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.
Keywords
- chemical bonding
- bonding analysis
- molecular structure
- calculations
- interactions
- MO analysis
- VB analysis
- quantum theory of atoms in molecules (QTAIM)
- machine learning
- molecular dynamics
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