Molecularly Engineered Nanomaterials for Energy Conversion, Storage, and AI-Driven Materials Discovery
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Nanoscience".
Deadline for manuscript submissions: 31 July 2026 | Viewed by 3
Special Issue Editor
Interests: fluorescent nanomaterials; light-emitting diodes; X-ray scintillator and detector; X-ray imaging; thermally activated delayed fluorescence; circularly polarized luminescence; energy conversion and storage
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The global transition toward sustainable and carbon-neutral energy systems critically depends on the development of advanced materials capable of efficient energy conversion and storage. In this context, molecular engineering of nanomaterials has emerged as a powerful strategy to precisely tailor electronic structures, interfacial interactions, defect chemistry, and charge/ion transport pathways at the atomic and molecular levels.
Recent advances in nanoscience have demonstrated that rational molecular design through surface functionalization, heteroatom doping, supramolecular assembly, interface modulation, and hybrid organic–inorganic architectures can significantly enhance the performance, stability, and scalability of energy-related nanomaterials. These approaches are particularly impactful for next-generation technologies, including photovoltaics, photocatalysis, electrocatalysis, hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), batteries, supercapacitors, and emerging energy-harvesting systems.
This Special Issue aims to provide a comprehensive platform for cutting-edge experimental and theoretical research, as well as critical reviews, focusing on molecular-level design principles that govern the structure–property–performance relationships of nanomaterials for energy conversion and storage. Emphasis is placed on understanding how molecular interactions and nanoscale architectures influence charge separation, ion migration, catalytic activity, interfacial stability, and long-term operational durability under realistic operating conditions.
In addition, this Special Issue encourages contributions that leverage molecular-level theoretical modeling, multiscale simulations, and data-driven approaches, including artificial intelligence and machine learning-assisted materials discovery, to accelerate the rational design and optimization of energy materials. We particularly welcome studies that focus on molecular insights into material properties and behavior, as well as innovative strategies for enhancing performance at the molecular scale. Original research articles and authoritative reviews are invited, covering both fundamental molecular understanding and practical applications. We especially encourage interdisciplinary contributions bridging chemistry, molecular materials science, nanotechnology, energy engineering, and computational science, with the goal of advancing the design of high-performance, durable, and sustainable energy materials for next-generation energy technologies.
Dr. Atanu Jana
Guest Editor
Manuscript Submission Information
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Keywords
- molecular engineering
- energy conversion and storage
- hydrogen evolution reaction (HER)
- oxygen evolution reaction (OER)
- batteries and supercapacitors
- optical properties
- light-emitting diodes
- AI-assisted materials design
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