Crystal and Molecular Structure: Theory and Application
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Applied Chemistry".
Deadline for manuscript submissions: 30 June 2026 | Viewed by 5
Special Issue Editor
Interests: polymorphism; DFT calculations on molecular solids; NMR parameter calculations; molecular dynamics simulations; phase transitions
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue focuses on recent advances in the analysis, interpretation, and application of crystal and molecular structures across various areas of chemistry, materials science, and pharmaceutical research. Understanding the precise spatial arrangement of atoms is crucial for elucidating structure–function relationships, predicting reactivity, and designing new functional materials or active pharmaceutical ingredients.
We welcome original research articles, reviews, and short communications related to:
- experimental and theoretical studies of molecular and crystal structures;
- X-ray, neutron, and electron diffraction techniques;
- structure-based drug design and molecular modeling;
- polymorphism, co-crystals, and solid-state transformations;
- non-covalent interactions and supramolecular assemblies;
- computational chemistry and quantum mechanical approaches to structure elucidation.
Particular emphasis will be placed on interdisciplinary works combining crystallographic methods with other spectroscopic, computational, or bioanalytical tools.
This Special Issue aims to provide a platform for scholars to present innovative findings and methodologies that deepen our understanding of molecular and crystalline matter. We invite you to share your work and join us in exploring the fascinating world of molecular and crystal structure!
Original research papers, both experimental and theoretical, and review articles are welcome for this Special Issue. The results of theoretical calculations should be supported through comparisons with experimental outcomes, particularly biological or chemical experiments.
Dr. Łukasz Szeleszczuk
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 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.
Keywords
- crystal structure
- molecular structure
- DFT
- structural analysis
- molecular modeling
- calculations
- physicochemical analysis
- polymorphism
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