文章
| 2018, Vol. 34(1): 81-91 DOI: 10.3866/PKU.WHXB201706303 | ||
| Quantifying Electronic Effects in QM and QM/MM Biomolecular Modeling with the Fukui Function | ||
QI Helena W.1,2,KARELINA Maria1,KULIK Heather J1,*( ) |
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| 1 Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA 2 Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA |
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| 收稿日期 2017-06-07 修回日期 null | ||
| Supporting info | ||