Excited-state electronic structure with configuration interaction singles and Tamm–Dancoff time-dependent density functional theory on graphical processing units CM Isborn, N Luehr, IS Ufimtsev, TJ Martínez Journal of Chemical Theory and Computation 7 (6), 1814-1823, 2011 | 241 | 2011 |

TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics S Seritan, C Bannwarth, BS Fales, EG Hohenstein, CM Isborn, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (2), e1494, 2021 | 229 | 2021 |

Rational Enhancement of Second-Order Nonlinearity: Bis-(4-methoxyphenyl)*hetero*-aryl-amino Donor-Based Chromophores: Design, Synthesis, and Electrooptic …JA Davies, A Elangovan, PA Sullivan, BC Olbricht, DH Bale, TR Ewy, ... Journal of the American Chemical Society 130 (32), 10565-10575, 2008 | 223 | 2008 |

Electronic Absorption Spectra from MM and *ab Initio* QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow ProteinCM Isborn, AW Gotz, MA Clark, RC Walker, TJ Martínez Journal of chemical theory and computation 8 (12), 5092-5106, 2012 | 220 | 2012 |

Real-time time-dependent electronic structure theory X Li, N Govind, C Isborn, AE DePrince III, K Lopata Chemical Reviews 120 (18), 9951-9993, 2020 | 189 | 2020 |

Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters CM Isborn, X Li, JC Tully The Journal of chemical physics 126 (13), 2007 | 167 | 2007 |

Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods CM Isborn, A Leclercq, FD Vila, LR Dalton, JL Brédas, BE Eichinger, ... The Journal of Physical Chemistry A 111 (7), 1319-1327, 2007 | 149 | 2007 |

Electron dynamics with real‐time time‐dependent density functional theory MR Provorse, CM Isborn International Journal of Quantum Chemistry 116 (10), 739-749, 2016 | 140 | 2016 |

Generation of multiple excitons in PbSe and CdSe quantum dots by direct photoexcitation: first-principles calculations on small PbSe and CdSe clusters CM Isborn, SV Kilina, X Li, OV Prezhdo The Journal of Physical Chemistry C 112 (47), 18291-18294, 2008 | 119 | 2008 |

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories S Tretiak, CM Isborn, A Niklasson, M Challacombe The Journal of chemical physics 130 (5), 2009 | 118 | 2009 |

Optimum exchange for calculation of excitation energies and hyperpolarizabilities of organic electro-optic chromophores K Garrett, XA Sosa Vazquez, SB Egri, J Wilmer, LE Johnson, ... Journal of Chemical Theory and Computation 10 (9), 3821-3831, 2014 | 115 | 2014 |

The charge transfer problem in density functional theory calculations of aqueously solvated molecules CM Isborn, BD Mar, BFE Curchod, I Tavernelli, TJ Martínez The Journal of Physical Chemistry B 117 (40), 12189-12201, 2013 | 115 | 2013 |

Optical rotation of achiral compounds K Claborn, C Isborn, W Kaminsky, B Kahr Angewandte Chemie International Edition 47 (31), 5706-5717, 2008 | 109 | 2008 |

Aromaticity with a Twist: Möbius [4*n*]AnnulenesC Castro, CM Isborn, WL Karney, M Mauksch, PR Schleyer Organic Letters 4 (20), 3431-3434, 2002 | 106 | 2002 |

Modeling absorption spectra of molecules in solution TJ Zuehlsdorff, CM Isborn International Journal of Quantum Chemistry 119 (1), e25719, 2019 | 92 | 2019 |

Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution TJ Zuehlsdorff, CM Isborn The Journal of chemical physics 148 (2), 2018 | 90 | 2018 |

Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches TJ Zuehlsdorff, A Montoya-Castillo, JA Napoli, TE Markland, CM Isborn The Journal of Chemical Physics 151 (7), 2019 | 76 | 2019 |

Influence of isomerization on nonlinear optical properties of molecules T Kinnibrugh, S Bhattacharjee, P Sullivan, C Isborn, BH Robinson, ... The Journal of Physical Chemistry B 110 (27), 13512-13522, 2006 | 75 | 2006 |

Convergence of computed aqueous absorption spectra with explicit quantum mechanical solvent JM Milanese, MR Provorse, E Alameda Jr, CM Isborn Journal of chemical theory and computation 13 (5), 2159-2171, 2017 | 71 | 2017 |

Density-functional errors in ionization potential with increasing system size SR Whittleton, XA Sosa Vazquez, CM Isborn, ER Johnson The Journal of chemical physics 142 (18), 2015 | 66 | 2015 |