48 citations · 146 across the 7 of their papers we have counts for
7 papers
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…
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…
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
Peter Eastman, Pavan Kumar Behara, David L. Dotson +9
Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe…
Relativistic Orbital Optimized Density Functional Theory for Accurate Core-Level Spectroscopy
Leonardo A. Cunha, Diptarka Hait, Richard Kang +2
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact…
A Non-Perturbative Pairwise-Additive Analysis of Charge Transfer Contributions to Intermolecular Interaction Energies
Srimukh Prasad Veccham, Joonho Lee, Yuezhi Mao +2
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable compo…
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…
Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals
Yuezhi Mao, Andres Montoya-Castillo, Thomas E. Markland
Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here,…