560 citations · 941 across the 31 of their papers we have counts for
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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…
Exploiting machine learning to efficiently predict multidimensional optical spectra in complex environments
Michael S. Chen, Tim J. Zuehlsdorff, Tobias Morawietz +2
The excited state dynamics of chromophores in complex environments determine a range of vital biological and energy capture processes. Time-resolved, multidimensional optical spect…
Quantum kinetic energy and isotope fractionation in aqueous ionic solutions
Lu Wang, Michele Ceriotti, Thomas E. Markland
At room temperature, the quantum contribution to the kinetic energy of a water molecule exceeds the classical contribution by an order of magnitude. The quantum kinetic energy (QKE…