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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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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...
There is a new paper on metal doped boron nitride nanoflakes written by a colleague from India and myself. In this paper, we investigate what is the best way to represent the excited states in these systems using various quantitative and visual analysis tools....

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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...
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...

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