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,*()
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
收稿日期 2017-06-07  修回日期 null
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