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Computational and Theoretical Insights on Molecular Structure, Solvation, Interactions and New Materials Design

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

Deadline for manuscript submissions: 30 September 2024 | Viewed by 716

Special Issue Editor

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Guest Editor
Department of Physical Chemistry, Pharmacy Faculty, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toruń, Kurpińskiego 5, 85-950 Bydgoszcz, Poland
Interests: theoretical chemistry; in silico modeling; solution thermodynamics; new materials screening
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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 dynamics of dissolution phenomena. All kinds 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 fresh ideas related to solvation dynamics and equilibria as well as solvation effects and mechanism are welcome. The submission of novel and innovative concepts pertaining to the dynamics and equilibria of solvation, as well as the effects and mechanisms underlying solvation is encouraged. As computational methods have progressed to the extent that the prediction and elucidation of molecular geometries have attained a high degree of sophistication the studies of real physical phenomena are possible. Hence stands as valuable tools in the realm of materials science, computational design and characterization of novel materials. The role of solvation and molecular interactions in shaping the properties of materials provides a platform for groundbreaking research, offering opportunities to engineer materials with tailored functionalities. Furthermore the amalgamation of spectroscopic techniques with computational tools offers avenues for unraveling the intricacies of molecular architecture, thereby providing insights into the forces dictating their existence and such contributions are also expected.

Prof. Dr. Piotr Cysewski
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at 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.


  • solvation effects
  • solvation dynamics
  • designed solvents
  • intermolecular interactions
  • molecular modeling
  • machine learning
  • materials science
  • saturated solutions
  • chemical reactivity
  • computational techniques

Published Papers (1 paper)

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20 pages, 6371 KiB  
Experimental and Theoretical Insights into the Intermolecular Interactions in Saturated Systems of Dapsone in Conventional and Deep Eutectic Solvents
by Piotr Cysewski, Tomasz Jeliński and Maciej Przybyłek
Molecules 2024, 29(8), 1743; - 11 Apr 2024
Cited by 1 | Viewed by 515
Solubility is not only a crucial physicochemical property for laboratory practice but also provides valuable insight into the mechanism of saturated system organization, as a measure of the interplay between various intermolecular interactions. The importance of these data cannot be overstated, particularly when [...] Read more.
Solubility is not only a crucial physicochemical property for laboratory practice but also provides valuable insight into the mechanism of saturated system organization, as a measure of the interplay between various intermolecular interactions. The importance of these data cannot be overstated, particularly when dealing with active pharmaceutical ingredients (APIs), such as dapsone. It is a commonly used anti-inflammatory and antimicrobial agent. However, its low solubility hampers its efficient applications. In this project, deep eutectic solvents (DESs) were used as solubilizing agents for dapsone as an alternative to traditional solvents. DESs were composed of choline chloride and one of six polyols. Additionally, water–DES mixtures were studied as a type of ternary solvents. The solubility of dapsone in these systems was determined spectrophotometrically. This study also analyzed the intermolecular interactions, not only in the studied eutectic systems, but also in a wide range of systems found in the literature, determined using the COSMO-RS framework. The intermolecular interactions were quantified as affinity values, which correspond to the Gibbs free energy of pair formation of dapsone molecules with constituents of regular solvents and choline chloride-based deep eutectic solvents. The patterns of solute–solute, solute–solvent, and solvent–solvent interactions that affect solubility were recognized using Orange data mining software (version 3.36.2). Finally, the computed affinity values were used to provide useful descriptors for machine learning purposes. The impact of intermolecular interactions on dapsone solubility in neat solvents, binary organic solvent mixtures, and deep eutectic solvents was analyzed and highlighted, underscoring the crucial role of dapsone self-association and providing valuable insights into complex solubility phenomena. Also the importance of solvent–solvent diversity was highlighted as a factor determining dapsone solubility. The Non-Linear Support Vector Regression (NuSVR) model, in conjunction with unique molecular descriptors, revealed exceptional predictive accuracy. Overall, this study underscores the potency of computed molecular characteristics and machine learning models in unraveling complex molecular interactions, thereby advancing our understanding of solubility phenomena within the scientific community. Full article
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