This tool allows you to dress the molecule's polarizabilities with the local electric fields and gradients from model spheres, dimers, and flat surfaces in order to generate the surface-enhanced Raman spectrum. The tool also allow you to change the molecule's orientation with respect to the surface in order to see how the spectrum changes. Visit http://nanohub.org/resources/dsers for details on how to use this tool.
This tutorial is the first on a series of 3. It shows how to build a model step by step to calculate electromagnetic waves scattered off of a nano sphere. It uses work planes and the revolve function, material properties as a function of wavelength, PML boundary conditions and mapped mesh.
This shows a sample trajectory of the barrierless oxidation of CO by O2 absorbed on an Au8- cluster. It was computed using the PBE density functional and TURBOMOLE.
Initially, O2 is adsorbed on an edge atom, followed by a partial transfer of the negative charge. CO comes in an first gets adsorbed on the gold cluster. The C atoms gets attacked by the negative end of the superoxo moiety, and a peroxycarboxylate is formed.