【摘 要】
：
In this talk, we will first report several OM2/MRCI nonadiabatic dynamics simulation applications in our group, including ultrafast excited-state proton tra
【机 构】
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Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany
【出 处】
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International Conference on Theoretical and High Performance
论文部分内容阅读
In this talk, we will first report several OM2/MRCI nonadiabatic dynamics simulation applications in our group, including ultrafast excited-state proton transfers (ESIPTs) in green fluorescence protein (GFP) chromophore [1], in indigo model [2], and in aromatic Schiff-base molecule [3], and ultrafast photo-induced Wolff-rearrangement reactions [4].In addition, new applications of surface-hopping dynamics simulation methods, e.g.for simulating complicated photodynamics with competitive channels [3] even with an extended conical intersection seam [4] and for simulating nonequilibrium H/D isotope effect associated with an ultrafast ESIPT [5], will be presented.
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