Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores K Lopata, N Govind Journal of Chemical Theory and Computation, 2011 | 191 | 2011 |

Linear-response and real-time time-dependent density functional theory studies of core-level near-edge x-ray absorption K Lopata, BE Van Kuiken, M Khalil, N Govind Journal of Chemical Theory and Computation, 0 | 152 | |

Multiscale Maxwell–Schrödinger modeling: A split field finite-difference time-domain approach to molecular nanopolaritonics K Lopata, D Neuhauser The Journal of chemical physics 130 (10), 104707, 2009 | 94 | 2009 |

Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states S Tussupbayev, N Govind, K Lopata, CJ Cramer Journal of chemical theory and computation 11 (3), 1102-1109, 2015 | 82 | 2015 |

Excited-state studies of polyacenes: A comparative picture using EOMCCSD, CR-EOMCCSD (T), range-separated (LR/RT)-TDDFT, TD-PM3 and TD-ZINDO K Lopata, R Reslan, M Kowalska, D Neuhauser, N Govind, K Kowalski Journal of Chemical Theory and Computation, 2011 | 82 | 2011 |

Molecular nanopolaritonics: Cross manipulation of near-field plasmons and molecules. I. Theory and application to junction control D Neuhauser, K Lopata Journal of Chemical Physics 127 (15), 154715-154715, 2007 | 73 | 2007 |

Accelerated broadband spectra using transition dipole decomposition and Padé approximants A Bruner, D LaMaster, K Lopata Journal of chemical theory and computation 12 (8), 3741-3750, 2016 | 61 | 2016 |

Nonlinear nanopolaritonics: Finite-difference time-domain Maxwell–Schrödinger simulation of molecule-assisted plasmon transfer K Lopata, D Neuhauser The Journal of chemical physics 131 (1), 014701, 2009 | 56 | 2009 |

NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 184102, 2020 | 50 | 2020 |

Optical Absorption and Band Gap Reduction in (Fe_{1–x}Cr_{x})_{2}O_{3} Solid Solutions: A First-Principles StudyY Wang, K Lopata, SA Chambers, N Govind, PV Sushko The Journal of Physical Chemistry C 117 (48), 25504-25512, 2013 | 47 | 2013 |

Optical absorption and spectral photoconductivity in α-(Fe1− xCrx) 2O3 solid-solution thin films SE Chamberlin, Y Wang, K Lopata, TC Kaspar, AW Cohn, DR Gamelin, ... Journal of Physics: Condensed Matter 25 (39), 392002, 2013 | 46 | 2013 |

Near and above ionization electronic excitations with non-hermitian real-time time-dependent density functional theory K Lopata, N Govind Journal of chemical theory and computation 9 (11), 4939-4946, 2013 | 43 | 2013 |

Attosecond charge migration with TDDFT: Accurate dynamics from a well-defined initial state A Bruner, S Hernandez, F Mauger, PM Abanador, DJ LaMaster, ... The journal of physical chemistry letters 8 (17), 3991-3996, 2017 | 36 | 2017 |

X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory RG Fernando, MC Balhoff, K Lopata Journal of chemical theory and computation 11 (2), 646-654, 2015 | 32 | 2015 |

Graphene nanomeshes: Onset of conduction band gaps K Lopata, R Thorpe, S Pistinner, X Duan, D Neuhauser Chemical Physics Letters 498 (4-6), 334-337, 2010 | 32 | 2010 |

Near-field: A finite-difference time-dependent method for simulation of electrodynamics on small scales A Coomar, C Arntsen, KA Lopata, S Pistinner, D Neuhauser The Journal of chemical physics 135 (8), 084121, 2011 | 30 | 2011 |

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory A Sissay, P Abanador, F Mauger, M Gaarde, KJ Schafer, K Lopata The Journal of chemical physics 145 (9), 094105, 2016 | 29 | 2016 |

Visible Light Absorption of N-Doped TiO 2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations N Govind, K Lopata, R Rousseau, A Andersen, K Kowalski The Journal of Physical Chemistry Letters, 2011 | 24 | 2011 |

Modeling molecular effects on plasmon transport: Silver nanoparticles with tartrazine C Arntsen, K Lopata, MR Wall, L Bartell, D Neuhauser Journal of Chemical Physics 134 (8), 84101, 2011 | 23 | 2011 |

Influence of linker molecules on charge transport through self-assembled single-nanoparticle devices A Zabet-Khosousi, Y Suganuma, K Lopata, PE Trudeau, AA Dhirani, ... Physical review letters 94 (9), 96801, 2005 | 23 | 2005 |