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New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States

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That Little Extra Kick: Nonadiabatic Effects in Acetaldehyde Photodissociation

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Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics

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Ultrafast X-ray Scattering from Molecules

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Quantum-classical Liouville dynamics of proton and deuteron transfer rates in a solvated hydrogen-bonded complex

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A multi-dimensional microcanonical Monte Carlo study of S0 → T1 intersystem crossing of isocyanic acid

Feng Zhang, WeiHai Fang, Yi Luo and RuoZhuang Liu