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Localized intrinsic bond orbitals decode correlated charge migration dynamics

Wahyutama, Imam S. et al.
arXiv (All) · Papers
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chemical-physicscomputational-physicsquantum-physics
For decades, scientists have studied the intricate charge migration dynamics, where after ionization a localized charge distribution ("hole") migrates across the molecule on a femtosecond timescale. This has the potential for controlling electrons in molecules, yet a comprehensive understanding of t
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