Decoding Structures from Molecules to Crystals/Solutions: Characterization and Computational Simulations
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Molecular Structure".
Deadline for manuscript submissions: 31 August 2026 | Viewed by 162
Special Issue Editor
Interests: theoretical chemistry; computational chemistry; molecular dynamics; molecular design; structure-activity relationship; dielectric materials; atmospheric chemistry; combustion chemistry
Special Issue Information
Dear Colleagues,
Molecular geometries and the structural intricacies of chemical bonds, crystalline lattices, and solvation environments govern fundamental physicochemical properties and reaction mechanisms in chemical and material systems. The precise characterization of these structural elements is critical for decoding distinctive properties in materials and chemical systems in terms of rational molecular design. Experimental characterization and computational simulation have become indispensable in this endeavor, offering powerful tools such as various spectroscopy and data-driven machine learning models for probing atomic- and molecular-scale interactions with high accuracy. These approaches enable definitive or predictive insights into bond formation and breaking, crystal polymorphism, surface catalysis, and solvent-mediated processes, together with thermodynamic, kinetic, and transport properties at the molecular level. This Special Issue focuses on innovative achievements in experiments, algorithms and theories related to the structures of organic/inorganic/bio-molecules, crystals, amorphous phases, polymers, fluids, surface/interfaces, solvation characteristics, and relevant properties, addressing structural complexity across different scales in terms of chemical bonds for promoting cutting-edge development in structural chemistry and, thus, the rational design of functional materials.
Prof. Dr. Baoshan Wang
Guest Editor
Manuscript Submission Information
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Keywords
- molecular geometries and bonding
- synthesis and catalysis
- spectroscopy analysis
- solvation effect
- chemical bond
- computational chemistry
- molecular design
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