@article { ISI:000234827500083,
	title = {Molecular dynamics simulations of H2O with sites of Cu-I-FAU and Cu-II-FAU},
	journal = {Studies in surface science and catalysis },
	volume = {158},
	number = {A-B},
	year = {2005},
	note = {3rd Conference of the Federation-of-European-Zeolite-Association, Prague, CZECH REPUBLIC, AUG 23-29, 2005},
	month = {OCT},
	pages = {655-662},
	publisher = {Elsevier Science},
	type = {Article, Proceedings Paper},
	address = {Prague, Czech Republic},
	abstract = {<p>A Born Oppenheimer molecular dynamic (BOMD) approach was chosen to study the interaction of water molecules with Cu-FAU models. We have compared the reactivity of Cu-I and Cu-II with the zeolite and compared the results to those calculated for Na. This Study shows a decrease of the coordination with time for Cu-I whereas there is not a significant change for Cu-II. BOMD shows also that, in the presence of water, Na+ may lead to easier cation exchange than for transition metal cations.</p>},
	isbn = {0-444-52082-1},
	issn = {0167-2991},
	doi = {10.1016/S0167-2991(05)80397-0},
	author = {Berthomieu, D. and Krishnamurty, S. and Heine, Thomas and Goursot, A.},
	editor = {Cejka, J. and Zilkova, N. and Nachtigall, P.}
}
