Design of Extended Networks for Tuning Functionality of Materials

The integration of artificial intelligence and mathematical modeling into chemistry and materials science has led to the development of sophisticated tools for understanding the "composition-structure-property" correlations in materials. Despite advancements, the design of materials with crystalline structures has only started to emerge recently, contrasting sharply with organic chemistry where such approaches are foundational. The main challenge stems from the stereochemical and topological constraints imposed by periodic structures, which are not yet fully understood. New methods involving the systematization of information and new descriptors derived from properties of extended networks are uncovering patterns that dictate the structural organization and properties of materials.

This Research Topic aims to explore cutting-edge research in the design of extended networks tailored to enhance the functionality of materials. It seeks to deepen the understanding of how the geometry and composition of molecular building blocks and their interactions contribute to the final material structure. This knowledge is fundamental for establishing the principles of self-assembly and devising rational strategies for the synthesis of new materials with desirable properties such as enhanced catalysis, electrical conductivity, and mechanical strength.

To gather further insights into the predictive modeling and design of materials, we welcome articles addressing, but not limited to, the following themes:
• Development of computational tools for structural analysis and new descriptor calculations
• Utilizing computational methods to study the extended network structures of functional materials
• Techniques for tuning physical and chemical properties by manipulating structural architecture
• Exploration of new or unusual structural patterns in materials, including metal-organic frameworks and polymers
• Advanced synthetic methods for creating chemical compounds with predetermined extended structures

We invite contributions in the form of Original Research, Review, Mini Review, and Perspective articles.

Article types and fees

This Research Topic accepts the following article types, unless otherwise specified in the Research Topic description:

• Editorial
• FAIR² Data
• Mini Review
• Original Research
• Perspective
• Review

Articles that are accepted for publication by our external editors following rigorous peer review incur a publishing fee charged to Authors, institutions, or funders.

Article types

This Research Topic accepts the following article types, unless otherwise specified in the Research Topic description:

• Editorial
• FAIR² Data
• Mini Review
• Original Research
• Perspective
• Review

Keywords: Design of materials, Extended structures, Tuning properties, Structural patterns and descriptors, Advanced synthetic techniques.

Important note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.