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Date: Fri, 14 Dec 2007 18:47:48 -0300
From: Santanasidney <santanasidney@quimica.ufpb.br>
To: "NWChem Users" <nwchem-users@emsl.pnl.gov>
Subject: [NWCHEM] MoO3 Surface and NWChem Plane-Wave calculation
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Dear NWChem Users,

Please could you help me ?

I am interested to simulate a surface of MoO3 and studied

the adsortion of thiophene and benzothiophene compounds

to get insights about hydrodesulfurization reactions mechanism.

Please could anyone send me any example of 

"surface NWChem input" using diferent options of the NWPW module.

Please I also would appreciate if anyone send a link any tutorial, FAQ,

or reference about NWChem calculations for metal-oxide surfaces.

Thanks for any help.

Best Regards,

Sidney R. Santana


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Dear NWChem Users,<br /><br />Please could you help me ?<br /><br />I am interested to simulate a surface of MoO3 and studied<br /><br />the adsortion of thiophene and benzothiophene compounds<br /><br />to get insights about hydrodesulfurization reactions mechanism.<br /><br />Please could anyone send me any example of <br /><br />&quot;surface NWChem input&quot; using diferent options of the NWPW module.<br /><br />Please I also would appreciate if anyone send a link any tutorial, FAQ,<br /><br />or reference about NWChem calculations for metal-oxide surfaces.<br /><br />Thanks for any help.<br /><br />Best Regards,<br /><br />Sidney R. Santana<br /><br />
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