| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383710 | Chemical Physics Letters | 2011 | 5 Pages |
Abstract
⺠The QM/MM and ONIOM-XS MD simulations of K+ and Ca2+ in water were performed. ⺠Significant differences between the QM/MM and ONIOM-XS results were observed. ⺠The ONIOM-XS simulations reveal the CN of 6.3 and 7.6 for K+ and Ca2+, respectively. ⺠The ONIOM-XS method shows its capability in predicting more reliable data.
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Authors
Supachai Wanprakhon, Anan Tongraar, Teerakiat Kerdcharoen,