CCL: solid/liquid interface reactions

["Chad P Johnston" <chad.johnston%a%engr.uconn.edu>]

 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