<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Berthomieu, D.</style></author><author><style face="normal" font="default" size="100%">Krishnamurty, S.</style></author><author><style face="normal" font="default" size="100%">Heine, Thomas</style></author><author><style face="normal" font="default" size="100%">Goursot, A.</style></author></authors><secondary-authors><author><style face="normal" font="default" size="100%">Cejka, J.</style></author><author><style face="normal" font="default" size="100%">Zilkova, N.</style></author><author><style face="normal" font="default" size="100%">Nachtigall, P.</style></author></secondary-authors></contributors><titles><title><style face="normal" font="default" size="100%">Molecular dynamics simulations of H2O with sites of Cu-I-FAU and Cu-II-FAU</style></title><secondary-title><style face="normal" font="default" size="100%">Studies in surface science and catalysis </style></secondary-title><tertiary-title><style face="normal" font="default" size="100%">Studies in Surface Science and Catalysis</style></tertiary-title></titles><dates><year><style  face="normal" font="default" size="100%">2005</style></year><pub-dates><date><style  face="normal" font="default" size="100%">OCT</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">A-B</style></number><publisher><style face="normal" font="default" size="100%">Elsevier Science</style></publisher><pub-location><style face="normal" font="default" size="100%">Prague, Czech Republic</style></pub-location><volume><style face="normal" font="default" size="100%">158</style></volume><pages><style face="normal" font="default" size="100%">655-662</style></pages><isbn><style face="normal" font="default" size="100%">0-444-52082-1</style></isbn><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;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.&lt;/p&gt;</style></abstract><work-type><style face="normal" font="default" size="100%">Article, Proceedings Paper</style></work-type><notes><style face="normal" font="default" size="100%">3rd Conference of the Federation-of-European-Zeolite-Association, Prague, CZECH REPUBLIC, AUG 23-29, 2005</style></notes><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">0.51</style></custom4></record></records></xml>