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Either in pathway, the methanol molecule will act as a proton shuttle amongst the proton-donating and -accepting web sites of glyoxal, leading to a dramatic bringing down associated with potential energy barrier to isomerization with regards to the instance of remote glyoxal. The occurrence of DPT in the singlet manifold is demonstrated straight by using nonadiabatic molecular characteristics simulations at the spin-flip time-dependent thickness useful concept amount.Herein, we detail an
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