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- Molecular Graphics and Theoretical Chemistry - If you have a question or if you like it, feel free to leave a message ...

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Basis sets are not the most inspiring topic but you can't get around them. That is why we looked at them in our new paper. I am not discussing how many you need or how many diffuse and polarization functions  but I am asking a more subtle question: how...
Had I known how much work it would be, I might have said no when a colleague from organic synthesis asked me to do some calculations for him. But then, the difficult projects are usually also the interesting ones. The question we wanted to answer is why a set...
One persistent topic in photobiology has been the question of how many bases are involved in the absorption of a photon of UV light, or in other words how delocalized the absorbing states are. There have been estimates ranging from completely localized monomeric...

Most popular posts

I played around a little bit with visualization of charge transfer dynamics. And I think it looks kind of cool. The video is related to the one shown here (the background is described here and in this paper). But now I am directly plotting the singly occupied...
The Chemical Identifier Resolver-TwirlyMol tool (for more information: Noel's post) is pretty cool. All I have to do is enter two lines of code to get an interactive look at my molecule.For example this would be 'adenine' (the tool recognizes the word and produces...
Basis sets are not the most inspiring topic but you can't get around them. That is why we looked at them in our new paper. I am not discussing how many you need or how many diffuse and polarization functions  but I am asking a more subtle question: how...

Latest posts linking here

Amazing movie of dancing orbitals (aka charge transfer dynamics) from Felix over at Chemical Quantum Images....
Noticed anything different about the TwirlyMols over at Carbon-based Curiosities, Chemical Quantum Images, or Node in the Noosphere? (Here's a hint - perhaps they look more awesome?)Yes, indeed, TwirlyMol now uses proper spherical shading for the atoms. In...