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Fundamentals

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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
• 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

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Symposium organizers
Biplab SANYALUppsala University

Department of Physics & Astronomy, Ångströmlaboratoriet, Box-516, 75120 Uppsala, Sweden

+46 18 4713624
Biplab.Sanyal@physics.uu.se
Graziella MALANDRINOUniversità degli Studi di Catania

Dipartimento Scienze Chimiche, Viale Andrea Doria 6, 95125 Catania, Italy

+39 095 7385055
gmalandrino@unict.it
Jost ADAM (Main Organizer)Mads Clausen Institute

Computational Materials Group, Photonics Engineering, Campusvej 55, 5230 Odense M, Denmark

+45 6550 8209
jostadam@sdu.dk
Pooja GODDARDSchool of Science, Loughborough University p.goddard@lboro.ac.uk