256th ACS National Meeting & Exposition
Nanoscience, Nanotechnology & Beyond
August 19-23, 2018    |    Boston, MA
ACS COMP Symposium

Computational Photocatalysis: Modeling of Photophysics & Photochemistry at Interfaces

Please refer to conference poster for additional details.


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 system 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 and computational synergistic advances on modeling 
of photophysics and photochemistry at interfaces: Experimental achievements 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 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, and redox reaction dynamics at catalytic sites – affected by lattice vibrations 
and solvent polarization. 

Novel Materials for Photocatalysis
Reactions of reactants adsorbed to catalytic sites
Photoexcitation role in Reaction Pathway
Quantum nature of reactions: proton coupled electron transfer
Charge transfer at interfaces
Electronic relaxation: density matrix vs. surface hopping

Abstract Submission: https://callforpapers.acs.org/boston2018/COMP
Proceedings published as ACS Book

International Advisory Committee
David Micha(U of Florida)	 Annabella Selloni (Princeton) 		Walter Thiel (MPIKF)   	Michael Graetzel (EPFL Lausanne)

Invited Speakers (confirmed)
George Schatz (NW) 		Annabella Selloni(Princeton), 		Alan Aspuru-Guzik(Harvard) 	Sergei Tretiak (LANL)
Evert Jan Meijer (U. Amsterd.) 	Angela Wilson (MSU) 			Mark Gordon (U Iowa), 		      Michael Dupuis (Buffalo)
Filippo De Angelis(Perugia),  	David Micha(U of Florida)		Maksim Kovalenko (ETHZ)	       Benjamine Levine (MSU)
Sharon Hammes-Schiffer (Yale)	Thomas Frauenheim (U. Bremen)	Xiaosong Li (U. Washington)	)	Giullia Galli (U.Chicago)
Erik Hobbie (NDSU)		       Mary Berry (USD)			      Martin Head-Gordon(Berkeley)	Victor Klimov (LANL)
Horia Metiu (UCSB)		       Karl Irikura (NIST)			      Erik Hobbie (NDSU)		 Oleg Prezhdo (USC)
Hans Lishka (TTU)		              Mario Barbatti (AMU,Marseille)		

Organizers: Dmitri Kilin, Svetlana Kilina, Yulun Han

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