From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Wed Apr 2 03:22:01 2025
Subject: 25.12.15 CTH005: Computational Photocatalysis: Photo-Physics & Photo-Chemistry at Interfaces. Machine Learning Bridges Theory and Experiment
Submitting an abstract at the Honolulu PacifiChem website,
the code for the symposium is CTH005,
it is listed together with "Computational and Theoretical Session".
The deadline for abstract submission is April 2nd
Please submit your abstract at
https://pacifichem2025.abstractcentral.com/submission.
The Poster for the Symposium can be taken from
Poster_PACIFICHEM_PPT_V39.pdf
The study of photochemical reactions in general
and photoelectrochemical water splitting in particular,
rests on understanding of such elementary effects as
light absorption, energy transfer, electron transfer,
radiative and nonradiative relaxation, and catalysis
is important for the rational design of efficient systems
for energy conversion.
The design of most efficient catalysts is pursued by change of composition,
quantum confinement, size, shape, surface functionalization, magnetic doping,
and mesoscale structural arrangement providing versatile tuning of
timescales of available basic mechanisms and properties of materials.
This symposium presents recent experimental, computational,
and machine learning synergistic advances on modeling of
photophysics and photochemistry at interfaces:
Experimental achievements in fabrication of efficient
photocatalytic interfaces and monitoring of efficiency, quantum yield,
and kinetics of reactant evolution and electronic dynamics by ultrafast
spectroscopy techniques stimulate further development of
more precise theoretical methods.
Computational modeling allows for interpretation of available experimental
trends and help in guiding further advances in design of
efficient photocatalytic materials.
Cheminformatics and machine learning advances help to establish
a feedback loop between computation and experiment and narrow down
the number of structures with high potential for record efficiency.
It is expected that the symposium will bring better understanding of
photoinduced processes of light absorption,
formation and breaking of charge transfer excitations,
hot carrier relaxation, multiple exciton processes,
coupled light-to-matter states,
and redox reaction dynamics at catalytic sites,
affected by lattice vibrations and solvent polarization.
Chemical transformations at a contact with catalyst activated by
photoactivation open new opportunities for experiment and
practical applications and offer inspiring challenges to computations,
theory, and machine learning. This symposium aims to present current
frontiers in theoretical, computational, machine learning,
and experimental studies of photoreactions and photophysical properties
of nanostructures and interfaces in order to facilitate a synergistic
interdisciplinary effort towards design and characterization of
novel materials for energy applications and lighting technology.
The central idea of the symposium is to bring together experts
from computational, machine learning, and experimental communities
addressing main challenges in photoinduced charge/energy transfer
and photocatalytic reactions at interfaces and nanostructures.
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