| Year |
Citation |
Score |
| 2024 |
Mannouch JR, Kelly A. Quantum Quality with Classical Cost: Nonadiabatic Dynamics Simulations Using the Mapping Approach to Surface Hopping. The Journal of Physical Chemistry Letters. 5814-5823. PMID 38781480 DOI: 10.1021/acs.jpclett.4c00535 |
0.325 |
|
| 2022 |
Amati G, Saller MAC, Kelly A, Richardson JO. Quasiclassical approaches to the generalized quantum master equation. The Journal of Chemical Physics. 157: 234103. PMID 36550031 DOI: 10.1063/5.0124028 |
0.485 |
|
| 2021 |
Saller MAC, Kelly A, Geva E. Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Cavity-Modified Molecular Dynamics. The Journal of Physical Chemistry Letters. 3163-3170. PMID 33755487 DOI: 10.1021/acs.jpclett.1c00158 |
0.35 |
|
| 2021 |
Lively K, Albareda G, Sato SA, Kelly A, Rubio A. Simulating Vibronic Spectra without Born-Oppenheimer Surfaces. The Journal of Physical Chemistry Letters. 3074-3081. PMID 33750137 DOI: 10.1021/acs.jpclett.1c00073 |
0.383 |
|
| 2020 |
Gao X, Sallerr MAC, Liu Y, Kelly A, Richardson JO, Geva E. Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Electronically Nonadiabatic Molecular Dynamics. Journal of Chemical Theory and Computation. PMID 32227993 DOI: 10.1021/Acs.Jctc.9B01267 |
0.499 |
|
| 2019 |
Hoffmann NM, Schäfer C, Säkkinen N, Rubio A, Appel H, Kelly A. Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference. The Journal of Chemical Physics. 151: 244113. PMID 31893926 DOI: 10.1063/1.5128076 |
0.48 |
|
| 2019 |
Althorpe SC, Barford W, Blumberger J, Bungey C, Burghardt I, Datta A, Ghosh S, Giannini S, Grünbaum T, Habershon S, Hammes-Schiffer S, Hay S, Iyengar S, Jones G, Kelly A, et al. Emerging opportunities and future directions: general discussion. Faraday Discussions. PMID 31777883 DOI: 10.1039/C9Fd90077B |
0.524 |
|
| 2019 |
Saller MAC, Kelly A, Richardson JO. Improved population operators for multi-state nonadiabatic dynamics with the mixed quantum-classical mapping approach. Faraday Discussions. PMID 31549127 DOI: 10.1039/C9Fd00050J |
0.534 |
|
| 2019 |
Kelly A. Exciton dissociation and charge separation at donor-acceptor interfaces from quantum-classical dynamics simulations. Faraday Discussions. PMID 31539016 DOI: 10.1039/C9Fd00069K |
0.575 |
|
| 2019 |
Pfalzgraff WC, Montoya-Castillo A, Kelly A, Markland TE. Efficient construction of generalized master equation memory kernels for multi-state systems from nonadiabatic quantum-classical dynamics. The Journal of Chemical Physics. 150: 244109. PMID 31255061 DOI: 10.1063/1.5095715 |
0.654 |
|
| 2019 |
Kelly A. Mean field theory of thermal energy transport in molecular junctions. The Journal of Chemical Physics. 150: 204107. PMID 31153194 DOI: 10.1063/1.5089885 |
0.55 |
|
| 2019 |
Saller MAC, Kelly A, Richardson JO. On the identity of the identity operator in nonadiabatic linearized semiclassical dynamics. The Journal of Chemical Physics. 150: 071101. PMID 30795664 DOI: 10.1063/1.5082596 |
0.644 |
|
| 2019 |
Albareda G, Kelly A, Rubio A. Nonadiabatic quantum dynamics without potential energy surfaces Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.023803 |
0.621 |
|
| 2019 |
Hoffmann NM, Schäfer C, Rubio A, Kelly A, Appel H. Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory Ehrenfest dynamics Physical Review A. 99. DOI: 10.1103/Physreva.99.063819 |
0.587 |
|
| 2018 |
Sato SA, Kelly A, Rubio A. Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics Physical Review B. 97. DOI: 10.1103/Physrevb.97.134308 |
0.505 |
|
| 2016 |
Kelly A, Montoya-Castillo A, Wang L, Markland TE. Generalized quantum master equations in and out of equilibrium: When can one win? The Journal of Chemical Physics. 144: 184105. PMID 27179469 DOI: 10.1063/1.4948612 |
0.776 |
|
| 2015 |
Pfalzgraff WC, Kelly AT, Markland TE. Nonadiabatic Dynamics in Atomistic Environments: Harnessing Quantum-Classical Theory with Generalized Quantum Master Equations. The Journal of Physical Chemistry Letters. PMID 26563917 DOI: 10.1021/Acs.Jpclett.5B02131 |
0.731 |
|
| 2015 |
Kelly A, Brackbill N, Markland TE. Accurate nonadiabatic quantum dynamics on the cheap: making the most of mean field theory with master equations. The Journal of Chemical Physics. 142: 094110. PMID 25747064 DOI: 10.1063/1.4913686 |
0.79 |
|
| 2013 |
Kelly A, Markland TE. Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics. The Journal of Chemical Physics. 139: 014104. PMID 23822290 DOI: 10.1063/1.4812355 |
0.785 |
|
| 2012 |
Kim HW, Kelly A, Park JW, Rhee YM. All-atom semiclassical dynamics study of quantum coherence in photosynthetic Fenna-Matthews-Olson complex. Journal of the American Chemical Society. 134: 11640-51. PMID 22708971 DOI: 10.1021/Ja303025Q |
0.448 |
|
| 2012 |
Kelly A, van Zon R, Schofield J, Kapral R. Mapping quantum-classical Liouville equation: projectors and trajectories. The Journal of Chemical Physics. 136: 084101. PMID 22380026 DOI: 10.1063/1.3685420 |
0.701 |
|
| 2012 |
Lee WG, Kelly A, Rhee YM. Behavior of poisson bracket mapping equation in studying excitation energy transfer dynamics of cryptophyte phycocyanin 645 complex Bulletin of the Korean Chemical Society. 33: 933-940. DOI: 10.5012/Bkcs.2012.33.3.933 |
0.575 |
|
| 2011 |
Kelly A, Rhee YM. Mixed quantum-classical description of excitation energy transfer in a model Fenna-Matthews-Olsen complex Journal of Physical Chemistry Letters. 2: 808-812. DOI: 10.1021/Jz200059T |
0.646 |
|
| 2010 |
Kelly A, Kapral R. Quantum-classical description of environmental effects on electronic dynamics at conical intersections. The Journal of Chemical Physics. 133: 084502. PMID 20815575 DOI: 10.1063/1.3475773 |
0.684 |
|
| 2006 |
Hollett JW, Kelly A, Poirier RA. Quantum mechanical size and steric hindrance. The Journal of Physical Chemistry. A. 110: 13884-8. PMID 17181348 DOI: 10.1021/Jp066011H |
0.433 |
|
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