Publications

2022

  • F. Mauger, A. S. Folorunso, K. A. Hamer, C. Chandre, M. B. Gaarde, K. Lopata, K. J. Schafer, “Charge migration and attosecond solitons in conjugated organic molecules”, Phys. Rev. Res. 4, 013073 (2022), 10.1103/PhysRevResearch.4.013073.
  • M. Yang, A. Sissay, M. Chen, K. Lopata, “Intruder Peak-Free Transient Inner-Shell Spectra Using Real-Time Simulations”, J. Chem. Theory Comput. 18, 992 (2022), 10.1021/acs.jctc.1c00079.

2021

  • A. S. Dikkumbura, P. Hamal, M. Chen, D. A. Babayode, J. C. Ranasinghe, K. Lopata, L. H. Haber, “Growth Dynamics of Colloidal Silver-Gold Core-Shell Nanoparticles Studied by In Situ Second Harmonic Generation and Extinction Spectroscopy”, J. Phys. Chem. C 125, 25615 (2021), 10.1021/acs.jpcc.1c06094.
  • K. A Hamer, D. R. Tuthill, T. D. Scarborough, L. F. DiMauro, K. Lopata, K. J Schafer, M. B. Gaarde, F. Mauger, “Orbital-resolved calculations of two-center interferences in linear triatomic molecules”, Phys. Rev. A 104, 033114 (2021), 10.1103/PhysRevA.104.033114.
  • A. S. Folorunso, A. Bruner, F. Mauger, K. A. Hamer, S. Hernandez, R. R. Jones, L. F. DiMauro, M. B. Gaarde, K. J. Schafer, and K. Lopata, “Molecular Modes of Attosecond Charge Migration”, Phys. Rev. Lett. 126, 133002 (2021), 10.1103/PhysRevLett.126.133002.
  • A. Moreno Carrascosa, M. Yang, H. Yong, L. Ma, A. Kirrander, P. M Weber, K. Lopata, “Mapping static core-holes and ring-currents with X-ray scattering”, Faraday Disc.  228, 60 (2021), 10.1039/D0FD00124D.
  • Y. Xiong, K. Borne, A. Moreno Carrascosa, S. Kumar Saha, K. J Wilkin, M. Yang, S. Bhattacharyya, K. Chen, W. Du, L. Ma, N. Marshall, J. P. F. Nunes, S. Pathak, Z. Phelps, X. Xu, H. Yong, K. Lopata, P. M Weber, A. Rudenko, D. Rolles, M. Centurion, “Strong-field induced fragmentation and isomerization of toluene probed by ultrafast femtosecond electron diffraction and mass spectrometry”, Faraday Disc. 228, 39 (2021), 10.1039/D0FD00125B.

2020

  • X. Li, N. Govind, C. Isborn, A. E. DePrince III, K. Lopata, “Real-Time Time-Dependent Electronic Structure Theory”, Chem. Rev. 120, 9951 (2020), 10.1021/acs.chemrev.0c00223.
  • D. R. Tuthill, F. Mauger, T. D. Scarborough, R. R. Jones, M. B. Gaarde, K. Lopata, K. J. Schafer, L. F. DiMauro, “Multidimensional molecular high-harmonic spectroscopy: a road map for charge migration studies”, J. Mol. Spec. 372, 111353 (2020), 10.1016/j.jms.2020.111353.
  • P. Darapaneni, A. M. Meyer, M. Sereda, A. Bruner, J. A. Dorman, K. Lopata, “Simulated field-modulated x-ray absorption in titania”,  J. Chem. Phys. 153, 054110 (2020), 10.1063/5.0009677.
  • M. Chen, K. Lopata, “First-Principles Simulations of X-ray Transient Absorption for Probing Attosecond Electron Dynamics”, J. Chem. Theory Comput. 16, 4470 (2020), 10.1021/acs.jctc.0c00122.
  • E. Apra et al., “NWChem: Past, present, and future”, J. Chem. Phys. 152, 184102 (2020), 10.1063/5.0004997.

2019

  • P. Sándor, A.  Sissay, F. Mauger, M. W. Gordon, T. T. Gorman, T.D. Scarborough, M. B Gaarde, K. Lopata, K. J. Schafer, R.R. Jones, “Angle-dependent strong-field ionization of halomethanes”, J. Chem. Phys. 19, 194308 (2019), 10.1063/1.5121711.
  • F. Mauger, P. M. Abanador, T. D. Scarborough, T. T. Gorman, P. Agostini, L. F. DiMauro, K. Lopata, K. J. Schafer, M. B. Gaarde, “High-harmonic spectroscopy of transient two-center interference calculated with time-dependent density-functional theory”, Struct. Dyn. 6 044101 (2019), 10.1063/1.5111349.
  • J. C. Ranasinghe, A. S. Dikkumbura, P. Hamal, M. Chen, R. A. Khoury, H. T. Smith, K. Lopata, and L. H. Haber, “Monitoring the Growth Dynamics of Colloidal Gold-Silver Core-Shell Nanoparticles Using in Situ Second Harmonic Generation and Extinction Spectroscopy", J. Chem. Phys. 151, 224701 (2019), 10.1063/1.5127941.
  • T. T. Gorman, T. D. Scarborough, P. M. Abanador, F. Mauger, D. Kiesewetter, P. Sándor, S. Khatri, K. Lopata, K. J. Schafer, P. Agostini, and M. B. Gaarde, “Probing the interplay between geometric and electronic-structure features via high-harmonic spectroscopy.” J. Chem. Phys., 150, 184308 (2019), 10.1063/1.5086036.
  • P. Sándor, A. Sissay, F. Mauger, P. M. Abanador, T. Gorman, T. Scarborough, M. B. Gaarde, K. Lopata, K. Schafer, and R. Jones, “Angle-dependence of strong-field single-and double-ionization of carbonyl sulfide”, Phys. Rev. A 151, 194308 (2019), 10.1103/PhysRevA.98.043425.

2018

  • F. Mauger, P. M. Abanador, A. Bruner, A. Sissay, M. B. Gaarde, K. Lopata, and K. J. Schafer, “Signature of charge migration in modulations of double ionization”, Phys. Rev. A 97, 043407 (2018), 10.1103/PhysRevA.97.043407.
  • P. M. Abanador, F. Mauger, K. Lopata, M. B. Gaarde, and K. J. Schafer, “Wavelength and intensity dependence of recollision-enhanced multielectron effects in high-order harmonic generation”, Phys. Rev. A 97, 043414 (2018), 10.1103/PhysRevA.97.043414.

2017

  • A. Bruner, S. Hernandez, F. Mauger, P. M. Abanador, D. J. LaMaster, M. B. Gaarde, K. J. Schafer, and K. Lopata, “Attosecond charge migration with TDDFT: Accurate dynamics from a well-defined initial state”, J. Phys. Chem. Lett. 8, 3991 (2017), 10.1021/acs.jpclett.7b01652.
  • H. T. Smith, T. E. Karam, L. H. Haber, and K. Lopata, “Capturing plasmon–molecule dynamics in dye monolayers on metal nanoparticles using classical electrodynamics with quantum embedding”, J. Phys. Chem. C 121, 16932 (2017), 10.1021/acs.jpcc.7b03440.
  • P. Abanador, F. Mauger, K. Lopata, M. Gaarde, and K. Schafer, “Semiclassical modeling of high-order harmonic generation driven by an elliptically polarized laser field: the role of recolliding periodic orbits”, J.Phys. B: Atom., Mol. Opt. Phys. 50, 035601 (2017), 10.1088/1361-6455/50/3/035601.

2016

  • A. Bruner, D. LaMaster, and K. Lopata, “Accelerated broadband spectra using transition dipole decomposition and Padé approximants”, J. Chem. Theory Comput. 12, 3741 (2016), 10.1021/acs.jctc.6b00511.
  • A. Sissay, P. Abanador, F. Mauger, M. Gaarde, K. J. Schafer, and K. Lopata, “Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory”, J. Chem. Phys. 145, 094105 (2016), 10.1063/1.4961731.
  • F. Mauger, P. M. Abanador, K. Lopata, K. J. Schafer, and M. B. Gaarde, “Semiclassical-wave-function perspective on high-harmonic generation”, Phys. Rev. A 93, 043815 (2016), 10.1103/PhysRevA.93.043815.

2015

  • S. Tussupbayev, N. Govind, K. Lopata, and C. J. Cramer, “Comparison of real-time and linear- response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states”, J. Chem. Theory Comput. 11, 1102 (2015), 10.1021/ct500763y.
  • R. Fernando, M. C. Balhoff, and K. Lopata, “X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory”, J. Chem. Theory Comput. 11, 646 (2015), 10.1021/ct500943m.

Pre-LSU

  • S. E. Chamberlin, Y. Wang, K. Lopata, T. C. Kaspar, A. W. Cohn, D. R. Gamelin, N. Govind, P. V. Sushko, and S. A. Chambers, “Optical absorption and spectral photoconductivity in α-(Fe1-xCrx)2O3 solid-solution thin films”, J. Phys. Cond. Mat. 25, 392002 (2013), 10.1088/0953-8984/25/39/392002.
  • Y. Wang, K. Lopata, S. A. Chambers, N. Govind, and P. V. Sushko, “Optical absorption and band gap reduction in α-(Fe1-xCrx)2O3 solid solutions: A first-principles study”, J. Phys. Chem. C 117, 25504 (2013), 10.1021/jp407496w.
  • K. Lopata and N. Govind, “Near and above ionization electronic excitations with non Hermitian real-time time-dependent density functional theory”, J. Chem. Theory Comput. 9, 4939 (2013), 10.1021/ct400569s.
  • K. Lopata, B. E. V. Kuiken, M. Khalil, and N. Govind, “Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption”, J. Chem. Theory Comput. 8, 3284 (2012), 10.1021/ct3005613.
  • G. Hou, H. Wen, K. Lopata, W. Zheng, K. Kowalski, N. Govind, X. Wang, and S. Xantheas, “A combined gas-phase photoelectron spectroscopic and theoretical study of Zeise’s anion and its bromine and iodine analogues”, Angew. Chem. Int. Edit. 51, 6356 (2012), 10.1002/anie.201201959.
  • R. Reslan, K. Lopata, C. A. Arntsen, N. Govind, and D. Neuhauser, “Electron transfer beyond the static picture: a TDDFT/TD-ZINDO study of a pentacene dimer”, J. Chem. Phys. 137, 22A502 (2012), 10.1063/1.4729047.
  • N. Govind, K. Lopata, R. Rousseau, A. Andersen, and K. Kowalski, “Visible light absorption of N-doped TiO2 rutile using (LR/RT)-TDDFT and active space EOMCCSD calculations”, J. Phys. Chem. Lett. 2, 2696 (2011), 10.1021/jz201118r.
  • K. Lopata, R. Reslan, M. Kowalska, D. Neuhauser, N. Govind, and K. Kowalski, “Excited-state studies of polyacenes: a comparative picture using EOMCCSD, CR-EOMCCSD(T), range-separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO”, J. Chem. Theory Comput. 7, 3686 (2011), 10.1021/ct2005165.
  • K. Lopata and N. Govind, “Modeling fast electron dynamics with real-time time-dependent density functional theory: application to small molecules and chromophores”, J. Chem. Theory Comput. 7, 1344 (2011), 10.1021/ct200137z.
  • A. Coomar, C. Arntsen, K. Lopata, S. Pistinner, and D. Neuhauser, “Near-field: a finite-difference time-dependent method for simulation of electrodynamics on small scales”, J. Chem. Phys. 135, 084121 (2011), 10.1063/1.3626549.
  • C. A. Arntsen, K. Lopata, M. R. Wall, L. Bartell, and D. Neuhauser, “Modeling molecular effects on plasmon transport: silver nanoparticles with tartrazine”, J. Chem. Phys. 134, 084101, 084101 (2011), 10.1063/1.3541820.
  • K. Lopata, R. Thorpe, S. Pistinner, X. Duan, and D. Neuhauser, “Graphene nanomeshes: Onset of conduction band gaps”, Chem. Phys. Lett. 498, 334 (2010), 10.1016/j.cplett.2010.08.086.
  • K. Lopata and D. Neuhauser, “Nonlinear nanopolaritonics: Finite-difference time-domain Maxwell-Schrödinger simulation of molecule-assisted plasmon transfer”, J. Chem. Phys. 131, 014701, 014701 (2009), 10.1063/1.3167407.
  • K. Lopata and D. Neuhauser, “Multiscale Maxwell–Schrödinger modeling: a split field finite-difference time-domain approach to molecular nanopolaritonics”, J. Chem. Phys. 130, 104707, 104707 (2009), 10.1063/1.3082245.
  • D. Neuhauser and K. Lopata, “Quantum Drude friction for time-dependent density functional theory”, J. Chem. Phys. 129, 134106, 134106 (2008), 10.1063/1.2985650.
  • D. Neuhauser and K. Lopata, “Molecular nanopolaritonics: cross manipulation of near-field plasmons and molecules. I. Theory and application to junction control”, J. Chem. Phys. 127, 154715, 154715 (2007), 10.1063/1.2790436.
  • K. Lopata, D. Neuhauser, and R. Baer, “Curve crossing and negative refraction in simulations of near-field coupled metallic nanoparticle arrays”, J. Chem. Phys. 127, 154714, 154714 (2007), 10.1063/1.2796162.
  • R. Baer, K. Lopata, and D. Neuhauser, “Properties of phase-coherent energy shuttling on the nanoscale”, J. Chem. Phys. 126, 014705, 014705 (2007), 10.1063/1.2390697.
  • A. Zabet-Khosousi, Y. Suganuma, K. Lopata, P.-E. Trudeau, A.-A. Dhirani, and B. Statt, “Influence of linker molecules on charge transport through self-assembled single-nanoparticle devices”, Phys.Rev. Lett. 94, 096801 (2005), 10.1103/PhysRevLett.94.096801.

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