From owner-chemistry@ccl.net Sun Jun 20 10:41:00 2010
From: "Jason Rigby jason.rigby[#]monash.edu" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL: Simulating surface adsorption
Message-Id: <-42139-100620043006-9712-0VcSQc1rbNeJKU9khmWqHA(0)server.ccl.net>
X-Original-From: "Jason  Rigby" <jason.rigby::monash.edu>
Date: Sun, 20 Jun 2010 04:30:04 -0400


Sent to CCL by: "Jason  Rigby" [jason.rigby!=!monash.edu]
Hello All,

I'm interested in conducting simulations similar to that which is done in this paper:

Deckert-Gaudig, T., Rauls, E., Deckert, V., (2010) Aromatic Amino Acid Monolayers Sandwiched between Gold and Silver: A Combined Tip-Enhanced Raman and Theoretical Approach, J. Phys. Chem. C v114 p7412-7420

..where the adsorption of several amino acids onto a silver surface is studied using DFT. Whilst this paper does present a method by which this was achieved, I am wondering whether anyone has any comments regarding appropriate software with which surface adsorption simulations can be efficiently run, or whether someone has had encounters with similar types of calculations and can share their experience.

This is my first time posting, so I hope I have included enough detail for you to make sense of this kinds of things that I want to do.

Thanks for taking the time to read this!

Regards,
Jason