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Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions.

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第一作者： Jan-Michael Y,Carrillo

第一单位： Center for Nanophase Materials Sciences, ‡Computer Science and Mathematics Division, §National Center for Computational Sciences, and ∥Spallation Neutron Source, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.;Department of Energy Science and Engineering and @Departments of Chemistry and Chemical and Biomolecular Engineering, University of Tennessee , Knoxville, Tennessee 37996, United States.;Center for Computation and Technology and #Cain Department of Chemical Engineering Louisiana State University , Baton Rouge, Louisiana 70803, United States.

作者： Jan-Michael Y,Carrillo ^[1] ; Zach,Seibers ^[1] ; Rajeev,Kumar ^[1] ; Michael A,Matheson ^[1] ; John F,Ankner ^[1] ; Monojoy,Goswami ^[1] ; Kiran,Bhaskaran-Nair ^[1] ; William A,Shelton ^[1] ; Bobby G,Sumpter ^[1] ; S Michael,Kilbey ^[1]

作者单位： Center for Nanophase Materials Sciences, ‡Computer Science and Mathematics Division, §National Center for Computational Sciences, and ∥Spallation Neutron Source, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.;Department of Energy Science and Engineering and @Departments of Chemistry and Chemical and Biomolecular Engineering, University of Tennessee , Knoxville, Tennessee 37996, United States.;Center for Computation and Technology and #Cain Department of Chemical Engineering Louisiana State University , Baton Rouge, Louisiana 70803, United States. ^[1]

关键词 bulk heterojunction coupled-cluster methods donor/acceptor interface molecular dynamics simulations neutron reflectometry organic photovoltaics petascale simulations

DOI 10.1021/acsnano.6b03009

PMID 27299676

发布时间 2018-07-18

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