From owner-chemistry@ccl.net Fri Mar 26 02:17:01 2010
From: "Andreas Klamt klamt^-^cosmologic.de" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: solid/liquid interface reactions
Message-Id: <-41534-100325135823-2533-tQhlV0G4U8YjCAzABbsooA::server.ccl.net>
X-Original-From: Andreas Klamt <klamt ~ cosmologic.de>
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Date: Thu, 25 Mar 2010 18:58:07 +0100
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Sent to CCL by: Andreas Klamt [klamt|*|cosmologic.de]
Hi Chad,

your project is complicated. I have no idea whether ONIOM does handle 
such situation. My COSMO-RS methods in its COSMotherm implementation has 
a number of bits and pieces which may be useful in this context, e.g. by
using the flatsurf, COSMOmic and or COSMOhkl options. Kai-Uwe Goss has
done applications to the adsorption on some wet mineral surface for 
environmental research aspects with our tools. Not sure whether that 
work is already published.

Best you let me know more details on what you plan to model. That would
help to decide on the right tools.

Andreas

Chad P Johnston chad.johnston^engr.uconn.edu schrieb:
> Sent to CCL by: "Chad P Johnston" [chad.johnston+/-engr.uconn.edu]
> Hi All,
>
> I am interested in modeling reactions at the solid/liquid interface, e.g., adsorption and redox, primarily for geochemical applications. There are a number of methods used in the literature including cluster models and periodic slabs. Many of these systems include transition metals, which I understand can complicate DFT calculations. I am wondering what opinions people have as to which approaches work best, balancing calculation efficiency with accuracy. For example, does the ONIOM model have promise here? 
>
> Thanks and I look forward to an interesting discussion.
>
> Chad Johnston
> chad.johnston,+,engr.uconn.edu>
>
>
>