455 citations · 1.7k across the 33 of their papers we have counts for
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Marcus' electron transfer rate revisited via a Rice-Ramsperger-Kassel-Marcus analogue: A unified formalism for linear and nonlinear solvation scenarios
Yao Wang, Yu Su, Rui-Xue Xu +2
In the pioneering work by R. A. Marcus, the solvation effect on electron transfer (ET) processes was investigated, giving rise to the celebrated nonadiabatic ET rate formula. In th…
Time-dependent density functional theory for quantum transport
Xiao Zheng, GuanHua Chen, Yan Mo +4
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-de…
First-Principles Method for Open Electronic Systems
Xiao Zheng, GuanHua Chen
We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDD…
A generalized exchange-correlation functional: the Neural-Networks approach
Xiao Zheng, LiHong Hu, XiuJun Wang +1
A Neural-Networks-based approach is proposed to construct a new type of exchange-correlation functional for density functional theory. It is applied to improve B3LYP functional by…