560 citations · 3.5k across the 52 of their papers we have counts for
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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,…
Hiding in the crowd: Spectral signatures of overcoordinated hydrogen bond environments
Tobias Morawietz, Andres S. Urbina, Patrick K. Wise +4
Molecules with an excess number of hydrogen-bonding partners play a crucial role in fundamental chemical processes, ranging from the anomalous diffusion in supercooled water to the…
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…