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. Check it out: "UV absorption in metal decorated boron nitride flakes: a theoretical analysis of excited states" in Mol. Phys. [free full text].
Legion: A New Platform for Gaussian Wavepacket Dynamics
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A new software for multiple spawning in the Newton-X framework. In brief:
What happens when a molecule absorbs light? In a fraction of a second,
electrons ...
3 days ago
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