79 citations · 205 across the 12 of their papers we have counts for
13 papers
Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations
Joseph Kelly, Frank Hu, Arianna Damiani +10
Two-dimensional electronic spectroscopy (2DES) provides rich information about how the electronic states of molecules, proteins, and solid-state materials interact with each other…
Symmetry breaking fluctuations split the porphyrin Q bands
Zachary R. Wiethorn, Kye E. Hunter, Andrés Montoya-Castillo +1
Porphyrins offer a malleable and cost-efficient platform to sculpt bioinspired technologies with tunable charge transfer, energy conversion, and photocatalytic properties. Yet, des…
Computing linear optical spectra in the presence of nonadiabatic effects on Graphics Processing Units using molecular dynamics and tensor-network approaches
Evan Lambertson, Dayana Bashirova, Kye E. Hunter +2
We compare two recently developed strategies, implemented in open source software packages, for computing linear optical spectra in condensed phase environments in the presence of…
Environmentally driven symmetry-breaking quenches dual fluorescence in proflavine
Kye E. Hunter, Yuezhi Mao, Alex W. Chin +1
Nonadiabatic couplings between several electronic excited states are ubiquitous in many organic chromophores and can significantly influence optical properties. A recent experiment…
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…
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…
Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue
Angus J. Dunnett, Duncan Gowland, Christine M. Isborn +2
Modeling linear absorption spectra of solvated chromophores is highly challenging as contributions are present both from coupling of the electronic states to nuclear vibrations and…
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…
Modeling Electronic Excited States of Molecules in Solution
Tim J. Zuehlsdorff, Christine M. Isborn
The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the e…
Combining the Ensemble and Franck-Condon Approaches for Spectral Shapes of Molecules in Solution
Tim J. Zuehlsdorff, Christine M. Isborn
The correct treatment of vibronic effects is vital for the modeling of absorption spectra of solvated dyes, as many prominent spectral features can often be ascribed to vibronic tr…
Linear-scaling time-dependent density-functional theory (TDDFT) beyond the Tamm-Dancoff approximation: obtaining efficiency and accuracy with in situ optimised local orbitals
Tim J. Zuehlsdorff, Nicholas D. M. Hine, Mike C. Payne +1
We present a solution of the full TDDFT eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying…
Tracing potential energy surfaces of electronic excitations via their transition origins: application to Oxirane
Jian-Hao Li, Tim J. Zuehlsdorff, Mike C. Payne +1
We show that the transition origins of electronic excitations identified by quantified natural transition orbital (QNTO) analysis can be employed to connect potential energy surfac…
Linear-scaling time-dependent density-functional theory in the linear response formalism
Tim J. Zuehlsdorff, Nicholas D. M. Hine, James S. Spencer +3
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra…