Kenneth Lopata
Kenneth Lopata
Louisiana State University, Department of Chemistry
Verified email at lsu.edu - Homepage
Title
Cited by
Cited by
Year
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
2162020
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
1982011
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
162
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
1162020
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
972009
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
872011
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
862015
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
722007
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
662016
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
562009
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
472013
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
472013
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
442013
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
412017
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
342010
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
332015
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
302011
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
292016
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
262011
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
242020
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