Yasuaki Kikuchi

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Adsorption of formate (HCOO) onto a Cu(111) surface has been treated theoretically using 18 kinds of Cu(n) (6 < or = n < or = 56) clusters. The energy density analysis (EDA) proposed by Nakai has been adopted to examine surface-molecule interactions for different cluster sizes. EDA results for the largest model cluster Cu(56) have shown that the(More)
The determination of the value of the no-observed-adverse-effect level (NOAEL) when observed responses can be categorized by severity (categorical data) and sample sizes are small is discussed. The common situation of only two categories, where only the presence or absence of an effect is observed, is addressed first (dichotomous data). Three tests for(More)
The present study theoretically revisits and numerically assesses two-body energy decomposition schemes including a newly proposed one. The new decomposition scheme is designed to make the equilibrium bond distance equivalent with the minimum point of bond energies. Although the other decomposition schemes generally predict the wrong order of the C-C bond(More)
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