@article{KoerzdoerferParrishMarometal.2012,
  author    = {K{\"o}rzd{\"o}rfer, Thomas and Parrish, Robert M. and Marom, Noa and Sears, John S. and Sherrill, C. David and Bredas, Jean-Luc},
  title     = {Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra},
  series = {Physical review : B, Condensed matter and materials physics},
  volume    = {86},
  journal   = {Physical review : B, Condensed matter and materials physics},
  number    = {20},
  publisher = {American Physical Society},
  address   = {College Park},
  issn      = {1098-0121},
  doi       = {10.1103/PhysRevB.86.205110},
  pages     = {9},
  year      = {2012},
  abstract  = {Long-range corrected hybrid functionals that employ a nonempirically tuned range-separation parameter have been demonstrated to yield accurate ionization potentials and fundamental gaps for a wide range of finite systems. Here, we address the question of whether this high level of accuracy is limited to the highest occupied/lowest unoccupied energy levels to which the range-separation parameter is tuned or whether it is retained for the entire valence spectrum. We examine several pi-conjugated molecules and find that orbitals of a different character and symmetry require significantly different range-separation parameters and fractions of exact exchange. This imbalanced treatment of orbitals of a different nature biases the resulting eigenvalue spectra. Thus, the existing schemes for the tuning of range-separated hybrid functionals, while providing for good agreement between the highest occupied energy level and the first ionization potential, do not achieve accuracy comparable to reliable G(0)W(0) computations for the entire quasiparticle spectrum.},
  language  = {en}
}
@article{WilkinParrishYangetal.2019,
  author    = {Wilkin, Kyle J. and Parrish, Robert M. and Yang, Jie and Wolf, Thomas J. A. and Nunes, J. Pedro F. and G{\"u}hr, Markus and Li, Renkai and Shen, Xiaozhe and Zheng, Qiang and Wang, Xijie and Martinez, Todd J. and Centurion, Martin},
  title     = {Diffractive imaging of dissociation and ground-state dynamics in a complex molecule},
  series = {Physical review : A, Atomic, molecular, and optical physics},
  volume    = {100},
  journal   = {Physical review : A, Atomic, molecular, and optical physics},
  number    = {2},
  publisher = {American Physical Society},
  address   = {College Park},
  issn      = {2469-9926},
  doi       = {10.1103/PhysRevA.100.023402},
  pages     = {10},
  year      = {2019},
  abstract  = {We have investigated the structural dynamics in photoexcited 1,2-diiodotetrafluoroethane molecules (C2F4I2) in the gas phase experimentally using ultrafast electron diffraction and theoretically using FOMO-CASCI excited-state dynamics simulations. The molecules are excited by an ultraviolet femtosecond laser pulse to a state characterized by a transition from the iodine 5p perpendicular to orbital to a mixed 5p parallel to sigma hole and CF2 center dot antibonding orbital, which results in the cleavage of one of the carbon-iodine bonds. We have observed, with sub-Angstrom resolution, the motion of the nuclear wave packet of the dissociating iodine atom followed by coherent vibrations in the electronic ground state of the C2F4I radical. The radical reaches a stable classical (nonbridged) structure in less than 200 fs.},
  language  = {en}
}
@article{WolfParrishMyhreetal.2019,
  author    = {Wolf, Thomas J. A. and Parrish, Robert M. and Myhre, Rolf H. and Martinez, Todd J. and Koch, Henrik and G{\"u}hr, Markus},
  title     = {Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy},
  series = {The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment \& general theory},
  volume    = {123},
  journal   = {The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment \& general theory},
  number    = {32},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {1089-5639},
  doi       = {10.1021/acs.jpca.9b05573},
  pages     = {6897 -- 6903},
  year      = {2019},
  abstract  = {We studied the photoinduced ultrafast relaxation dynamics of the nucleobase thymine using gas-phase time-resolved photoelectron spectroscopy. By employing extreme ultraviolet pulses from high harmonic generation for photoionization, we substantially extend our spectral observation window with respect to previous studies. This enables us to follow relaxation of the excited state population all the way to low-lying electronic states including the ground state. In thymine, we observe relaxation from the optically bright (1)pi pi* state of thymine to a dark (1)n pi* state within 80 +/- 30 fs. The (1)n pi* state relaxes further within 3.5 +/- 0.3 ps to a low-lying electronic state. By comparison with quantum chemical simulations, we can unambiguously assign its spectroscopic signature to the (3)pi pi* state. Hence, our study draws a comprehensive picture of the relaxation mechanism of thymine including ultrafast intersystem crossing to the triplet manifold.},
  language  = {en}
}