Ab initio molecular dynamics of protonated water clusters by integrated multicenter molecular-orbital method


To analyze large-scale cluster systems theoretically, we recently developed an "integrated multicenter molecular-orbital" (IMiC-MO) method. This method calculates the force of an entire system by dividing the system into small regions. We used the method to analyze the effect of cluster size and the process of hydrogen bond network (HBN) growth to form H… (More)
DOI: 10.1002/jcc.21875


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