| 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), 2020 | 528 | 2020 |
| 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 | 283 | 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 | 241 | |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 187 | 2020 |
| 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 | 178 | 2020 |
| 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 | 128 | 2015 |
| 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), 2009 | 118 | 2009 |
| 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 | 112 | 2016 |
| 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 | 103 | 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 | 78 | 2007 |
| 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 | 77 | 2017 |
| 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 | 62 | 2013 |
| 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), 2009 | 60 | 2009 |
| Optical Absorption and Band Gap Reduction in (Fe1–xCrx)2O3 Solid Solutions: A First-Principles Study Y Wang, K Lopata, SA Chambers, N Govind, PV Sushko The Journal of Physical Chemistry C 117 (48), 25504-25512, 2013 | 55 | 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 | 52 | 2013 |
| 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 | 50 | 2015 |
| Angle dependence of strong-field single and double ionization of carbonyl sulfide P Sándor, A Sissay, F Mauger, PM Abanador, TT Gorman, ... Physical Review A 98 (4), 043425, 2018 | 46 | 2018 |
| 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), 2016 | 45 | 2016 |
| Molecular modes of attosecond charge migration AS Folorunso, A Bruner, F Mauger, KA Hamer, S Hernandez, RR Jones, ... Physical review letters 126 (13), 133002, 2021 | 44 | 2021 |
| 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), 2011 | 39 | 2011 |
