79 citations · 107 across the 10 of their papers we have counts for
11 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…
Incorporating Memory into Propagation of 1-Electron Reduced Density Matrices
Harish S. Bhat, Hardeep Bassi, Karnamohit Ranka +1
For any linear system with unreduced dynamics governed by invertible propagators, we derive a closed, time-delayed, linear system for a reduced-dimensional quantity of interest. Th…
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…
Simulating nuclear and electronic quantum effects in enzymes
Lu Wang, Christine M. Isborn, Thomas E. Markland
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects…
Dynamic Learning of Correlation Potentials for a Time-Dependent Kohn-Sham System
Harish S. Bhat, Kevin Collins, Prachi Gupta +1
We develop methods to learn the correlation potential for a time-dependent Kohn-Sham (TDKS) system in one spatial dimension. We start from a low-dimensional two-electron system for…
Statistical learning method for predicting density-matrix based electron dynamics
Prachi Gupta, Harish S. Bhat, Karnamohit Ranka +1
We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems b…
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…
Machine Learning a Molecular Hamiltonian for Predicting Electron Dynamics
Harish S. Bhat, Karnamohit Ranka, Christine M. Isborn
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the r…
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…