84 citations · 502 across the 30 of their papers we have counts for
5 papers · 1 filter
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…
Trion formation resolves observed peak shifts in the optical spectra of transition metal dichalcogenides
Thomas Sayer, Yusef R. Farah, Rachelle Austin +3
Monolayer transition metal dichalcogenides (TMDs) have the potential to unlock novel photonic and chemical technologies if their optoelectronic properties can be understood and con…