2018, Vol. 34(10): 1106-1115    DOI: 10.3866/PKU.WHXB201701083
Efficient Calculation of Absorption Spectra in Solution: Approaches for Selecting Representative Solvent Configurations and for Reducing the Number of Explicit Solvent Molecules
XUE Bai1,CHEN Tiannan1,,SIEPMANN J.Ilja1,2,*()
1 Department of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0240, USA
2 Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Avenue SE, Minneapolis, MN 55455-0132, USA
? Current address: Department of Computer Science and Engineering, University of Minnesota, 200 Union Street SE, Minneapolis, MN 55455-0154, USA
收稿日期 2017-12-14  修回日期 null
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