Research Tutorials

SERS Simulator Tutorial:

Simulate Surface Enhanced Raman Spectra from polarizabilities and fields and gradients

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 for details on how to use this tool.


Comsol Tutorial:

Scattered fields off of a nano-sphere

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.