20 citations · 20 across the 1 of their papers we have counts for
3 papers
A Non-Perturbative Pairwise-Additive Analysis of Charge Transfer Contributions to Intermolecular Interaction Energies
Srimukh Prasad Veccham, Joonho Lee, Yuezhi Mao +2
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable compo…
Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer
Yuezhi Mao, Andres Montoya-Castillo, Thomas E. Markland
Excited state electron and hole transfer underpin fundamental steps in processes such as exciton dissociation at photovoltaic heterojunctions, photoinduced charge transfer at elect…
Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals
Yuezhi Mao, Andres Montoya-Castillo, Thomas E. Markland
Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here,…