Computational and Theoretical Insights on Molecular Structure, Solvation, Interactions and New Materials Design, 2nd Edition
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 30 April 2026
Special Issue Editor
Interests: theoretical chemistry; in silico modeling; solution thermodynamics; new materials screening
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The exploration of molecular phenomena is a multidisciplinary inquiry that spans the domains of chemistry, physics, biology, and materials science. As the Guest Editor for the upcoming Special Issue, I invite colleagues to contribute to the following potential areas and topics that can enhance our understanding of molecular structure, solvation, solute–solvent interactions, stability, and the dynamics of dissolution phenomena. All types of submissions, including reviews, original papers, and short essays, are welcome as contributions to the various aspects of the titled phenomena. The potential themes include deciphering molecular structures and quantifying intermolecular interactions using modern electronic structure analysis, emerging computational techniques such as quantum chemistry, density functional theory, molecular dynamics, and machine learning methodologies. In particular, new ideas related to solvation dynamics and equilibria, as well as solvation effects and mechanisms, are welcome.
We welcome submissions presenting new research related to solvation structure, dynamics, equilibria, and their underlying mechanisms. The recent advances in computational methods allow for an accurate prediction and analysis of complex molecular structures, thus making it possible to model real physical phenomena such as solvation. These tools are especially important in materials science, where they can support the design and characterization of new materials. Specifically, solvation and molecular interactions play a key role in determining part of the material properties, hence their study can be an opportunity to further the development of materials with specific functions. Also, contributions of new research combining spectroscopy with computational techniques are highly encouraged.
Prof. Dr. Piotr Cysewski
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
- solvation effects
- solvation dynamics
- designed solvents
- intermolecular interactions
- molecular modeling
- machine learning
- materials science
- saturated solutions
- chemical reactivity
- computational techniques.
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