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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 created this picture to illustrate excimer formation in the benzene dimer after light irradiation. We start with a slip-stacked geometry shown on the upper left and irradiate this with light. Then, as the molecules align during the first few hundred femtoseconds,...
A fully funded PhD studentship starting in October 2019 will be opening in my group at Loughborough University. If you are just finishing your Master's in chemistry, are interested in quantum chemistry and ambitious about learning new things, then go for it...
Aside from the fact that I do not believe in the existence of HOMOs and LUMOs, it is sometimes good to know how they work. In particular, I can never remember how electron-donating and withdrawing groups work. Here is how I understand it:An electron-donating...

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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 created this picture to illustrate excimer formation in the benzene dimer after light irradiation. We start with a slip-stacked geometry shown on the upper left and irradiate this with light. Then, as the molecules align during the first few hundred femtoseconds,...

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...