Functional materials for energy and health solutions: modeling and characterization

This symposium covers:
(i) Materials Theory and Methods: Recent advances in molecular dynamics, multi-scale models, statistical / machine learning-based studies, 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 the areas of methodology development and material applications. The materials theory and methods category includes the modelling from ab initio methods (e.g., quantum chemistry, density functional theory (DFT), timedependent DFT and non-adiabatic molecular dynamics), semi-classical and classical approaches (and their combinations with quantum approaches), machine-learning assisted approaches, etc. The structure modelling includes bulk semiconductors, transition metals and transparent conducting oxides, polymers and perovskites, thermoelectrics, low dimensional materials (carbon nanotubes, graphene, transition metal dichalcogenides and other nanoflakes and single-molecule films). Physical processes involving coupledelectron-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, 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, applications of structurally and/or chemically functional-designed nanomaterials combined with computational approaches.

Hot topics to be covered:

• Recent developments in multiscale and machine learning methods
• Advances in two-dimensional materials
• Functional materials with structural disorder
• Dynamics of the excited state
• Excitons in van der Waals heterostructures
• Combinations of different nanomaterial classes in rationale-designed nanocomposites
• Cutting-edge characterization techniques for morphological, structural, compositional, optical, and electrical nanostructure properties
• Nanomaterials for
    - energy production, conversion, and storage
    - hydrogen energy
    - sensing (optical and chemoresistive)
    - plasmonic solar cells and catalysis
    - new generation batteries, fuel cells and thermoelectrics