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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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Staying true to the topic of cheap nonadiabatic dynamics simulations, here is another paper by us: Surface hopping within an exciton picture - An electrostatic embedding scheme that just appeared in JCTC. The idea in this case was to speed up the efficiency...
What is the cheapest way to run nonadiabatic dynamics simulations and get results that are at least better than a random number generator? How about parameterising a linear vibronic coupling Hamiltonian using only a single excited-state computation and running...
It's always good to start the day with an arbitrary rant. Here is the one for today (since a lot of people seem to get this wrong). There are two similar words in the English language: bind and bound. "Bind" means "to connect" - and this is what we usually...

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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...
Staying true to the topic of cheap nonadiabatic dynamics simulations, here is another paper by us: Surface hopping within an exciton picture - An electrostatic embedding scheme that just appeared in JCTC. The idea in this case was to speed up the efficiency...

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...