84 citations · 502 across the 30 of their papers we have counts for
4 papers · 2 filters
Efficient formulation of multitime generalized quantum master equations: Taming the cost of simulating 2D spectra
Thomas Sayer, Andrés Montoya-Castillo
Modern 4-wave mixing spectroscopies are expensive to obtain experimentally and computationally. In certain cases, the unfavorable scaling of quantum dynamics problems can be improv…
Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations
Zachary Wiethorn, Kye Hunter, Tim Zuehlsdorff +1
While dark transitions made bright by molecular motions determine the optoelectronic properties of many materials, simulating such non-Condon effects in condensed-phase spectroscop…
Anomalous transport of small polarons arises from transient lattice relaxation or immovable boundaries
Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo
Elucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are…
Elucidating the role of hydrogen bonding in the optical spectroscopy of the solvated green fluorescent protein chromophore: using machine learning to establish the importance of high-level electronic structure
Michael S. Chen, Yuezhi Mao, Andrew Snider +5
Hydrogen bonding interactions with chromophores in chemical and biological environments play a key role in determining their electronic absorption and relaxation processes, which a…