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physics.chem-ph2017★ 1 cited
Bonding charge distribution analysis of molecule by computation of interatomic charge penetration
Yong-U Ri, Young-Hui Pyon, Kye-Ryong Sin
Charge transfer among individual atoms in a molecule is the key concept in the modern electronic theory of chemical bonding. In this work, we defined an atomic region between two a…
physics.chem-ph2016
Relative Distribution of Water Clusters at Temperature (300-3000K) and Pressure (1-500MPa)
Yong-U Ri, Chang-Sob Kwak, Kye-Ryong Sin
At 300-3000K and 1-500MPa, variations of relative contents for small water clusters (H2O)n (n=1~6) were calculated by using statistical mechanical methods. First, 9 kinds of small…