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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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I just relocated to Loughborough, UK, to work as a lecturer at the Department of Chemistry. It is a busy time but very exciting :)You can check out my new homepage here. I will move the more "professional" announcements of papers and similar things to my new...
There is a new interface between the Newton-X and DFTB+ packages that allows performing nonadiabatic photodynamics of large systems in a highly efficient manner. This is described in a new paper "Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface...
If you want to do surface hopping dynamics and you do not want to be excessive in your use of computational resources, you have two main options: CASSCF and TDDFT. In the case of CASSCF you have to be really careful when choosing your active space in order...

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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...
I just relocated to Loughborough, UK, to work as a lecturer at the Department of Chemistry. It is a busy time but very exciting :)You can check out my new homepage here. I will move the more "professional" announcements of papers and similar things to my new...

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...