Year |
Citation |
Score |
2024 |
Hamer KA, Folorunso AS, Lopata K, Schafer KJ, Gaarde MB, Mauger F. Tracking Charge Migration with Frequency-Matched Strobo-Spectroscopy. The Journal of Physical Chemistry. A. PMID 38165105 DOI: 10.1021/acs.jpca.3c04234 |
0.339 |
|
2023 |
Folorunso AS, Mauger F, Hamer KA, Jayasinghe DD, Wahyutama IS, Ragains JR, Jones RR, DiMauro LF, Gaarde MB, Schafer KJ, Lopata K. Attochemistry Regulation of Charge Migration. The Journal of Physical Chemistry. A. PMID 36791088 DOI: 10.1021/acs.jpca.3c00568 |
0.353 |
|
2022 |
Yang M, Sissay A, Chen M, Lopata K. Intruder Peak-Free Transient Inner-Shell Spectra Using Real-Time Simulations. Journal of Chemical Theory and Computation. PMID 35025498 DOI: 10.1021/acs.jctc.1c00079 |
0.334 |
|
2021 |
Folorunso AS, Bruner A, Mauger F, Hamer KA, Hernandez S, Jones RR, DiMauro LF, Gaarde MB, Schafer KJ, Lopata K. Molecular Modes of Attosecond Charge Migration. Physical Review Letters. 126: 133002. PMID 33861123 DOI: 10.1103/PhysRevLett.126.133002 |
0.753 |
|
2021 |
Moreno Carrascosa A, Yang M, Yong H, Ma L, Kirrander A, Weber PM, Lopata K. Mapping static core-holes and ring-currents with X-ray scattering. Faraday Discussions. PMID 33605956 DOI: 10.1039/d0fd00124d |
0.308 |
|
2020 |
Li X, Govind N, Isborn C, DePrince AE, Lopata K. Real-Time Time-Dependent Electronic Structure Theory. Chemical Reviews. PMID 32813506 DOI: 10.1021/Acs.Chemrev.0C00223 |
0.429 |
|
2020 |
Darapaneni P, Meyer AM, Sereda M, Bruner A, Dorman JA, Lopata K. Simulated field-modulated x-ray absorption in titania. The Journal of Chemical Physics. 153: 054110. PMID 32770877 DOI: 10.1063/5.0009677 |
0.769 |
|
2020 |
Chen M, Lopata K. First-Principles Simulations of X-ray Transient Absorption for Probing Attosecond Electron Dynamics. Journal of Chemical Theory and Computation. PMID 32470295 DOI: 10.1021/Acs.Jctc.0C00122 |
0.479 |
|
2020 |
Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Lopata K, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997 |
0.333 |
|
2020 |
Tuthill DR, Mauger F, Scarborough TD, Jones RR, Gaarde MB, Lopata K, Schafer KJ, DiMauro LF. Multidimensional molecular high-harmonic spectroscopy: A road map for charge migration studies Journal of Molecular Spectroscopy. 372: 111353. DOI: 10.1016/J.Jms.2020.111353 |
0.402 |
|
2019 |
Ranasinghe JC, Dikkumbura AS, Hamal P, Chen M, Khoury RA, Smith HT, Lopata K, Haber LH. Monitoring the growth dynamics of colloidal gold-silver core-shell nanoparticles using in situ second harmonic generation and extinction spectroscopy. The Journal of Chemical Physics. 151: 224701. PMID 31837661 DOI: 10.1063/1.5127941 |
0.39 |
|
2019 |
Sándor P, Sissay A, Mauger F, Gordon MW, Gorman TT, Scarborough TD, Gaarde MB, Lopata K, Schafer KJ, Jones RR. Angle-dependent strong-field ionization of halomethanes. The Journal of Chemical Physics. 151: 194308. PMID 31757133 DOI: 10.1063/1.5121711 |
0.414 |
|
2019 |
Mauger F, Abanador PM, Scarborough TD, Gorman TT, Agostini P, DiMauro LF, Lopata K, Schafer KJ, Gaarde MB. High-harmonic spectroscopy of transient two-center interference calculated with time-dependent density-functional theory. Structural Dynamics (Melville, N.Y.). 6: 044101. PMID 31341934 DOI: 10.1063/1.5111349 |
0.445 |
|
2019 |
Gorman TT, Scarborough TD, Abanador PM, Mauger F, Kiesewetter D, Sándor P, Khatri S, Lopata K, Schafer KJ, Agostini P, Gaarde MB, DiMauro LF. Probing the interplay between geometric and electronic-structure features via high-harmonic spectroscopy. The Journal of Chemical Physics. 150: 184308. PMID 31091918 DOI: 10.1063/1.5086036 |
0.427 |
|
2018 |
Sándor P, Sissay A, Mauger F, Abanador PM, Gorman TT, Scarborough TD, Gaarde MB, Lopata K, Schafer KJ, Jones RR. Angle dependence of strong-field single and double ionization of carbonyl sulfide Physical Review A. 98. DOI: 10.1103/Physreva.98.043425 |
0.32 |
|
2018 |
Mauger F, Abanador PM, Bruner A, Sissay A, Gaarde MB, Lopata K, Schafer KJ. Signature of charge migration in modulations of double ionization Physical Review A. 97. DOI: 10.1103/Physreva.97.043407 |
0.312 |
|
2017 |
Bruner A, Hernandez S, Mauger F, Abanador PM, LaMaster D, Gaarde MB, Schafer KJ, Lopata K. Attosecond Charge Migration with TDDFT: Accurate Dynamics from a Well-Defined Initial State. The Journal of Physical Chemistry Letters. PMID 28792225 DOI: 10.1021/Acs.Jpclett.7B01652 |
0.704 |
|
2017 |
Abanador PM, Mauger F, Lopata K, Gaarde MB, Schafer KJ. Semiclassical modeling of high-order harmonic generation driven by an elliptically polarized laser field: the role of recolliding periodic orbits Journal of Physics B: Atomic, Molecular and Optical Physics. 50: 035601. DOI: 10.1088/1361-6455/50/3/035601 |
0.367 |
|
2017 |
Smith HT, Karam TE, Haber LH, Lopata K. Capturing Plasmon–Molecule Dynamics in Dye Monolayers on Metal Nanoparticles Using Classical Electrodynamics with Quantum Embedding The Journal of Physical Chemistry C. 121: 16932-16942. DOI: 10.1021/Acs.Jpcc.7B03440 |
0.387 |
|
2016 |
Sissay A, Abanador P, Mauger F, Gaarde M, Schafer KJ, Lopata K. Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory. The Journal of Chemical Physics. 145: 094105. PMID 27608987 DOI: 10.1063/1.4961731 |
0.51 |
|
2016 |
Bruner A, LaMaster D, Lopata K. Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants. Journal of Chemical Theory and Computation. 12: 3741-50. PMID 27359347 DOI: 10.1021/Acs.Jctc.6B00511 |
0.702 |
|
2016 |
Mauger F, Abanador PM, Lopata K, Schafer KJ, Gaarde MB. Semiclassical-wave-function perspective on high-harmonic generation Physical Review a - Atomic, Molecular, and Optical Physics. 93. DOI: 10.1103/Physreva.93.043815 |
0.316 |
|
2015 |
Tussupbayev S, Govind N, Lopata K, Cramer CJ. Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States. Journal of Chemical Theory and Computation. 11: 1102-9. PMID 26579760 DOI: 10.1021/Ct500763Y |
0.473 |
|
2015 |
Fernando RG, Balhoff MC, Lopata K. X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory. Journal of Chemical Theory and Computation. 11: 646-54. PMID 26579600 DOI: 10.1021/Ct500943M |
0.483 |
|
2015 |
Tussupbayev S, Govind N, Lopata K, Cramer CJ. Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states Journal of Chemical Theory and Computation. 11: 1102-1109. DOI: 10.1021/ct500763y |
0.309 |
|
2013 |
Lopata K, Govind N. Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation. 9: 4939-46. PMID 26583412 DOI: 10.1021/Ct400569S |
0.485 |
|
2013 |
Chamberlin SE, Wang Y, Lopata K, Kaspar TC, Cohn AW, Gamelin DR, Govind N, Sushko PV, Chambers SA. Optical absorption and spectral photoconductivity in α-(Fe₁-xCrx)₂O₃ solid-solution thin films. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 392002. PMID 24002907 DOI: 10.1088/0953-8984/25/39/392002 |
0.321 |
|
2013 |
Wang Y, Lopata K, Chambers SA, Govind N, Sushko PV. Optical absorption and band gap reduction in (Fe1- XCr x)2O3 solid solutions: A first-principles study Journal of Physical Chemistry C. 117: 25504-25512. DOI: 10.1021/Jp407496W |
0.301 |
|
2013 |
Lopata K, Govind N. Near and above ionization electronic excitations with non-hermitian real-time time-dependent density functional theory Journal of Chemical Theory and Computation. 9: 4939-4946. DOI: 10.1021/ct400569s |
0.383 |
|
2012 |
Lopata K, Van Kuiken BE, Khalil M, Govind N. Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption. Journal of Chemical Theory and Computation. 8: 3284-3292. PMID 26605735 DOI: 10.1021/Ct3005613 |
0.455 |
|
2012 |
Reslan R, Lopata K, Arntsen C, Govind N, Neuhauser D. Electron transfer beyond the static picture: a TDDFT∕TD-ZINDO study of a pentacene dimer. The Journal of Chemical Physics. 137: 22A502. PMID 23249039 DOI: 10.1063/1.4729047 |
0.765 |
|
2012 |
Hou GL, Wen H, Lopata K, Zheng WJ, Kowalski K, Govind N, Wang XB, Xantheas SS. A combined gas-phase photoelectron spectroscopic and theoretical study of Zeise's anion and its bromine and iodine analogues. Angewandte Chemie (International Ed. in English). 51: 6356-60. PMID 22565588 DOI: 10.1002/Anie.201201959 |
0.321 |
|
2011 |
Lopata K, Govind N. Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores. Journal of Chemical Theory and Computation. 7: 1344-55. PMID 26610129 DOI: 10.1021/Ct200137Z |
0.519 |
|
2011 |
Lopata K, Reslan R, Kowalska M, Neuhauser D, Govind N, Kowalski K. Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO. Journal of Chemical Theory and Computation. 7: 3686-93. PMID 26598263 DOI: 10.1021/Ct2005165 |
0.627 |
|
2011 |
Coomar A, Arntsen C, Lopata KA, Pistinner S, Neuhauser D. Near-field: a finite-difference time-dependent method for simulation of electrodynamics on small scales. The Journal of Chemical Physics. 135: 084121. PMID 21895173 DOI: 10.1063/1.3626549 |
0.756 |
|
2011 |
Arntsen C, Lopata K, Wall MR, Bartell L, Neuhauser D. Modeling molecular effects on plasmon transport: silver nanoparticles with tartrazine. The Journal of Chemical Physics. 134: 084101. PMID 21361521 DOI: 10.1063/1.3541820 |
0.678 |
|
2011 |
Govind N, Lopata K, Rousseau R, Andersen A, Kowalski K. Visible light absorption of N-doped TiO2 rutile using (LR/RT)-TDDFT and active space EOMCCSD calculations Journal of Physical Chemistry Letters. 2: 2696-2701. DOI: 10.1021/Jz201118R |
0.388 |
|
2011 |
Lopata K, Govind N. Modeling fast electron dynamics with real-time time-dependent density functional theory: Application to small molecules and chromophores Journal of Chemical Theory and Computation. 7: 1344-1355. DOI: 10.1021/ct200137z |
0.426 |
|
2010 |
Lopata K, Thorpe R, Pistinner S, Duan X, Neuhauser D. Graphene nanomeshes: Onset of conduction band gaps Chemical Physics Letters. 498: 334-337. DOI: 10.1016/J.Cplett.2010.08.086 |
0.507 |
|
2009 |
Lopata K, Neuhauser D. Nonlinear nanopolaritonics: finite-difference time-domain Maxwell-Schrödinger simulation of molecule-assisted plasmon transfer. The Journal of Chemical Physics. 131: 014701. PMID 19586111 DOI: 10.1063/1.3167407 |
0.634 |
|
2009 |
Lopata K, Neuhauser D. Multiscale Maxwell-Schrodinger modeling: A split field finite-difference time-domain approach to molecular nanopolaritonics. The Journal of Chemical Physics. 130: 104707. PMID 19292549 DOI: 10.1063/1.3082245 |
0.631 |
|
2008 |
Neuhauser D, Lopata K. Quantum Drude friction for time-dependent density functional theory. The Journal of Chemical Physics. 129: 134106. PMID 19045077 DOI: 10.1063/1.2985650 |
0.601 |
|
2007 |
Neuhauser D, Lopata K. Molecular nanopolaritonics: cross manipulation of near-field plasmons and molecules. I. Theory and application to junction control. The Journal of Chemical Physics. 127: 154715. PMID 17949199 DOI: 10.1063/1.2790436 |
0.643 |
|
2007 |
Lopata K, Neuhauser D, Baer R. Curve crossing and negative refraction in simulations of near-field coupled metallic nanoparticle arrays. The Journal of Chemical Physics. 127: 154714. PMID 17949198 DOI: 10.1063/1.2796162 |
0.583 |
|
2007 |
Baer R, Lopata K, Neuhauser D. Properties of phase-coherent energy shuttling on the nanoscale. The Journal of Chemical Physics. 126: 014705. PMID 17212509 DOI: 10.1063/1.2390697 |
0.546 |
|
2005 |
Zabet-Khosousi A, Suganuma Y, Lopata K, Trudeau PE, Dhirani AA, Statt B. Influence of linker molecules on charge transport through self-assembled single-nanoparticle devices. Physical Review Letters. 94: 096801. PMID 15783986 DOI: 10.1103/Physrevlett.94.096801 |
0.351 |
|
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