Advanced modeling and characterization for sustainable energy and health solutions

This symposium covers:
(i) Materials Theory and Methods: Recent advances in ab-inito many-body theory, multi-scale models, statistical / machine learning-based studies, and time-dependent processes
(ii) Materials Characterization: Advanced characterization techniques
(iii) Applications: Nanophotonics, nanoelectronics, catalysis, energy, sensing

Scope:

Various theoretical and computational methods have been developed and utilized to understand and design novel functional materials and nanostructures in the past years, revealing several fascinating physical effects with diverse potential technological applications. This symposium aims to gather scientists developing and combining various theoretical, computational, and experimental characterization approaches to study and design functional materials for their potential in green energy, sensing, and catalysis applications. It addresses researchers from computational and experimental materials science and engineering, condensed matter physics, quantum chemistry, applied mathematics, and high-performance scientific computing. We encourage abstracts in methodology development, material applications, and combined computational/experimental approaches. The materials theory and methods category includes the modeling from ab initio methods (e.g., quantum chemistry, density functional theory (DFT), time-dependent DFT, and molecular dynamics), semi-classical and classical approaches (and their combinations with quantum approaches), machine-learning assisted approaches, etc. The structure modeling includes bulk semiconductors, transition metals and transparent conducting oxides, polymers and perovskites, thermoelectrics, low dimensional materials (quantum dots, carbon nanotubes, graphene, transition metal dichalcogenides and other nanoflakes and single-molecule films). Physical processes involving coupled-electron-ion dynamics will be covered, going beyond the Born-Oppenheimer approximation. The materials characterization category includes the latest developments in the synthesis and characterization of nanomaterials (such as nanocrystals, nanoparticles, and thin films) whose combined physical and chemical properties foster clean energy production, conversion and storage, sensing, and catalysis. In particular, contributions dealing with self-assembly approaches, characterization methodologies, and applications of structurally and/or chemically functional-designed nanomaterials combined with computational methods.

Hot topics to be covered by the symposium:

• Recent developments in multiscale and machine learning methods
• Advances in two-dimensional materials
• Advances in quantum dot materials and applications
• Amorphous materials for advanced applications
• Understanding of ultra-fast processes
• Van der Waals heterostructures and their applications
• Rationale and machine-learning-assisted design of nanocomposites and nanostructures
• Cutting-edge characterization techniques for morphological, structural, compositional, optical, and electrical properties
• Nanomaterials for:
       - energy production, conversion, and storage
       - biomedical applications and drug delivery
       - hydrogen energy
       - sensing (optical and chemoresistive)
       - plasmonic solar cells and catalysis
       - new generation batteries, fuel cells and thermoelectrics