How do you visualise a tensor field? A 3x3 tensor as a function of the 3 spatial coordinates makes a 12-dimensonal object. How do we visualise a 12-dimensional object using a 2-dimensional screen? This is the problem we encountered trying to visualise the chemical shielding tensor, which is a common aromaticity criterion. The solution: we compute the principal axes of the tensor and represent those using little dumb-bells at different points in space providing us at least a coarse-grained description.

To get the full story, check out our preprint “3D Visualisation of chemical shielding tensors to elucidate aromaticity and antiaromaticity” available on ChemRxiv or this blog post.

Here, I just wanted to show a few more computer graphics. This, for example, are the in-plane shielding tensors shown with our new VIST method in connection with the ACID isosurface as computed via GIMIC.

The code will be released through TheoDORE once I have the time to make it reasonbly well documented and user friendly.

## No comments:

Post a Comment