Application printed

My application for a PostDoc scholarship (described here) is now complete. I just hope that my research on new light sources will make up for all the trees that had to go for the printing ...

Three months

Note to my future self: If I am ever in the position that someone has to wait more than three months for a response from me, then there is something wrong and I should start doing my work rather than accumulating more work.

On the other hand, I have also lost patience with people making me wait. It is not just that I don't like waiting. But it is also that I think it is extremely inefficient to have so many unfinished things lying around. In the best case a queue of unfinished things just causes a delay, meaning that the person would have the same output only that every paper comes out something like 6 months later than it would otherwise (which is already a problem in quickly moving fields ...). But the more important problem is that if I do ten things at a time, I am losing the ability to work in a concentrated fashion, which may even decrease my overall output. And it is just sad to look at how many really interesting unfinished things many people have on their desks.

In fact I convinced my boss that I could submit a paper at my own responsibility, rather than clearing up every detail with him. Let's see if it works. But in any case I'd rather wait three months and even get a rejection notice than wait three months and get nothing ...

Of course I cannot judge the strategies of some of the hot shot professors in the field. But in any case: my resolution is to try going for quality rather than mere quantity.

Excited state proton transfer in solution

If you are interested in excited state proton transfer, you can check out our new paper: "The effect of hydrogen bonding on the excited-state proton transfer in 2-(2′-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study"

The idea was to follow the excited state proton transfer through the water network by dynamics simulations. And actually what was found is that there are two possibilities: either a direct intramolecular proton transfer, which is known from aprotic solvents; but also proton transfer through the network.

The work was down by Nawee Kungwan who was a guest at our institute some time ago. My involvement was mostly through technical support and discussions, and by doing some early test calculations.

Suits

I was complaining about how constantly applying for grants is too tedious and may drive people out of science. But I also just remembered what I don't like in corporate life: suits. It's not so much that I mind spending ten minutes in the morning to make sure that I have a clean shave and that everything fits. It is that being "a suit" is really a whole different life style. Especially when it comes to transportation: Can I hop on my bike and cycle to work if I want to? No. Can I run home from work? Yes, but it is a logistical masterpiece. Can I just go somewhere after work and relax? Yes, but I'd have to be really careful.

If wearing a suit would be immediately related to productivity, I could see why wearing one makes sense. But doing all this just for appearance seems kind of unnecessary to me. So I am happy, I don't have to do that, at least.

Rydberg states

Rydberg states can be seen as ionized molecules that are circled by a loosely bound electron. Because of their diffuse character, the central molecule appears almost like a point charge to the electron. And the states resemble the excited states of atomic hydrogen (the Rydberg series).

The example we are currently working on is morpholine. The highest occupied molecular orbital is a regular tight non-bonding orbital.
The LUMO (which also corresponds to the first excited state) is a diffuse s-type orbital.
The next three orbitals (yielding the next three states) are of p-type character. The first one is antisymmetric with respect to the molecular symmetry plane (i.e. it is of a" character).
And two more p-type orbitals follow in the other spatial directions.

It took some attempts to actually get nice pictures of the Rydberg orbitals. The problem is that they are very large and most programs in their default settings will not sample these areas. What I ended up doing is the following:

Use Turbomole to create .plt files but use a non-standard larger grid.

$pointval mo 23-30
grid1 vector 1 0 0 range -15,15 points 200
grid2 vector 0 1 0 range -15,15 points 200
grid3 vector 0 0 1 range -15,15 points 200

These files can be imported into VMD for plotting. For technical details and a script for automatizing it, see my earlier post.