The redox chemistry of transition aqua cations remains a challenge for computation.The high positive ionic charge leads to strong coupling of the oxidation
Because of their complicated electronic structures, significant relativistic effects, high coordination number and diverse structures, actinide complexes ha
We propose a new method to propagate a quantum wavepacket based on a phase space approach.This approach employs the periodic von Neumann basis with biorthog
The potential-energy-surface crossings between different electronic state widely exist in photophysics, photochemisty and photobiology.At the crossing regio