A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations.

Yu, Tao; Fabunmi, Florence; Huang, Jingsong; Sumpter, Bobby G; Jakowski, Jacek.

Afiliação

Yu T; Department of Chemistry, Tennessee Technological University, Cookeville, Tennessee, 38501.
Fabunmi F; Department of Chemistry, Tennessee Technological University, Cookeville, Tennessee, 38501.
Huang J; Center of Nanophase Materials Sciences & Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 37831.
Sumpter BG; Center of Nanophase Materials Sciences & Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 37831.
Jakowski J; Center of Nanophase Materials Sciences & Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 37831.

J Comput Chem ; 40(2): 532-542, 2019 Jan 15.

Article em En | MEDLINE | ID: mdl-30548654