84 citations · 502 across the 30 of their papers we have counts for
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physics.chem-ph2019★ 24 cited
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,…
physics.chem-ph2019★ 52 cited
Efficient construction of generalized master equation memory kernels for multi-state systems from nonadiabatic quantum-classical dynamics
William C. Pfalzgraff, Andrés Montoya Castillo, Aaron Kelly +1
Methods derived from the generalized quantum master equation (GQME) framework have provided the basis for elucidating energy and charge transfer in systems ranging from molecular s…