@article { ISI:000355014900023,
	title = {Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C-H Acidity Mechanism of Methoxy Photo-oxidation on Titania},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
	volume = {6},
	number = {9},
	year = {2015},
	month = {MAY 7},
	pages = {1624-1627},
	abstract = {Light-driven chemical reactions on semiconductor surfaces have potential for addressing energy and pollution needs through efficient chemical synthesis; however, little is known about the time evolution of excited states that determine reaction pathways. Here, we study the photo-oxidation of methoxy (CH3O) derived from methanol on the rutile TiO2(110) surface using ab initio simulations to create a molecular movie of the process. The movie sequence reveals a wealth of information on the reaction intermediates, time scales, and energetics. The reaction is broken in three stages, described by Lewis structures directly derived from the {\textquoteleft}{\textquoteleft}hole{\textquoteright}{\textquoteright} wave functions that lead to the concept of {\textquoteleft}{\textquoteleft}photoinduced C-H acidity{\textquoteright}{\textquoteright}. The insights gained from this work can be generalized to a set of simple rules that can predict the efficiency of photo-oxidation reactions in reactant-catalyst pairs.},
	issn = {1948-7185},
	doi = {10.1021/acs.jpclett.5b00429},
	author = {Grigory Kolesov and Dmitry Vinichenko and Tritsaris, Georgios A. and Cynthia M. Friend and Efthimios Kaxiras}
}
