| Structure–Property Relationships in Phosphonate-Derivatized, RuII Polypyridyl Dyes on Metal Oxide Surfaces in an Aqueous Environment K Hanson, MK Brennaman, A Ito, H Luo, W Song, KA Parker, R Ghosh, ... The Journal of Physical Chemistry C 116 (28), 14837-14847, 2012 | 175 | 2012 |
| The DQ and DQΦ electronic structure diabatization methods: Validation for general applications CE Hoyer, K Parker, L Gagliardi, DG Truhlar The Journal of chemical physics 144 (19), 2016 | 48 | 2016 |
| Dual-Functional Tamm–Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0 Conical Intersections Y Shu, KA Parker, DG Truhlar The journal of physical chemistry letters 8 (10), 2107-2112, 2017 | 36 | 2017 |
| Conservation of angular momentum in direct nonadiabatic dynamics Y Shu, L Zhang, Z Varga, KA Parker, S Kanchanakungwankul, S Sun, ... The Journal of Physical Chemistry Letters 11 (3), 1135-1140, 2020 | 23 | 2020 |
| Direct diabatization based on nonadiabatic couplings: the N/D method Z Varga, KA Parker, DG Truhlar Physical Chemistry Chemical Physics 20 (41), 26643-26659, 2018 | 12 | 2018 |
| Semiglobal diabatic potential energy matrix for the N–H photodissociation of methylamine KA Parker, DG Truhlar The Journal of Chemical Physics 152 (24), 2020 | 8 | 2020 |
| Dual-functional Tamm–Dancoff approximation with self-interaction-free orbitals: vertical excitation energies and potential energy surfaces near an intersection seam Y Shu, KA Parker, DG Truhlar The Journal of Physical Chemistry A 121 (51), 9728-9735, 2017 | 8 | 2017 |
| Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy Y Shu, SS Dong, KA Parker, JL Bao, L Zhang, DG Truhlar Physical Chemistry Chemical Physics 20 (48), 30209-30218, 2018 | 6 | 2018 |
| Mapping Simulated Two-Dimensional Spectra to Molecular Models Using Machine Learning KA Parker, JD Schultz, N Singh, MR Wasielewski, DN Beratan The Journal of Physical Chemistry Letters 13 (32), 7454-7461, 2022 | 2 | 2022 |
| PIPFit 2022 KR Yang, Z Varga, KA Parker, Y Shu, DG Truhlar | | 2022 |
| Adiabatic and Diabatic Energy Data for the Ground and First Excited Singlet States of CH₃NH₂ KA Parker, DG Truhlar | | 2020 |
| Photochemical Studies: Method Development And Evaluation K Parker | | 2020 |
| DQΦpac 21 Manual CE Hoyer, KA Parker, Z Varga, L Gagliardi, DG Truhlar | | |
