Year |
Citation |
Score |
2022 |
Li W, Akimov AV. How Good Is the Vibronic Hamiltonian Repetition Approach for Long-Time Nonadiabatic Molecular Dynamics? The Journal of Physical Chemistry Letters. 9688-9694. PMID 36218389 DOI: 10.1021/acs.jpclett.2c02765 |
0.319 |
|
2022 |
Shakiba M, Stippell E, Li W, Akimov AV. Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids. Journal of Chemical Theory and Computation. PMID 35758936 DOI: 10.1021/acs.jctc.2c00297 |
0.4 |
|
2021 |
Akimov AV. Excited state dynamics in monolayer black phosphorus revisited: Accounting for many-body effects. The Journal of Chemical Physics. 155: 134106. PMID 34624981 DOI: 10.1063/5.0065606 |
0.319 |
|
2021 |
Smith B, Shakiba M, Akimov AV. Crystal Symmetry and Static Electron Correlation Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites. The Journal of Physical Chemistry Letters. 2444-2453. PMID 33661640 DOI: 10.1021/acs.jpclett.0c03799 |
0.341 |
|
2020 |
Duan HG, Tiwari V, Jha A, Berdiyorov GR, Akimov A, Vendrell O, Nayak PK, Snaith HJ, Thorwart M, Li Z, Madjet ME, Miller RJD. Photoinduced Vibrations Drive Ultrafast Structural Distortion in Lead Halide Perovskite. Journal of the American Chemical Society. PMID 32869985 DOI: 10.1021/Jacs.0C03970 |
0.399 |
|
2020 |
Smith B, Akimov AV. Hot Electron Cooling in Silicon Nanoclusters via Landau-Zener Non-Adiabatic Molecular Dynamics: Size Dependence and Role of Surface Termination. The Journal of Physical Chemistry Letters. PMID 31958367 DOI: 10.1021/Acs.Jpclett.9B03687 |
0.423 |
|
2019 |
Smith B, Akimov AV. Modeling nonadiabatic dynamics in condensed matter materials: Some recent advances and applications. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 31661681 DOI: 10.1088/1361-648X/Ab5246 |
0.438 |
|
2019 |
Mehdipour H, Smith BA, Rezakhani AT, Tafreshi SS, de Leeuw NH, Prezhdo OV, Moshfegh AZ, Akimov AV. Dependence of electron transfer dynamics on the number of graphene layers in π-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 31612886 DOI: 10.1039/C9Cp04100A |
0.418 |
|
2019 |
Smith B, Akimov AV. A comparative analysis of surface hopping acceptance and decoherence algorithms within the neglect of back-reaction approximation. The Journal of Chemical Physics. 151: 124107. PMID 31575202 DOI: 10.1063/1.5122770 |
0.411 |
|
2019 |
Mofidi SM, Pishkenari HN, Ejtehadi MR, Akimov AV. Role of Graphene Surface Ripples and Thermal Vibrations in Molecular Dynamics of C60 Journal of Physical Chemistry C. 123: 20026-20036. DOI: 10.1021/Acs.Jpcc.9B03947 |
0.405 |
|
2018 |
Pradhan E, Sato K, Akimov AV. Non-adiabatic molecular dynamics with ΔSCF excited states. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 30: 484002. PMID 30407924 DOI: 10.1088/1361-648X/Aae864 |
0.485 |
|
2018 |
Akimov AV. A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics. The Journal of Physical Chemistry Letters. PMID 30286602 DOI: 10.1021/Acs.Jpclett.8B02826 |
0.414 |
|
2018 |
Sato K, Pradhan E, Asahi R, Akimov AV. Charge transfer dynamics at the boron subphthalocyanine chloride/C interface: non-adiabatic dynamics study with Libra-X. Physical Chemistry Chemical Physics : Pccp. PMID 30276376 DOI: 10.1039/C8Cp03841D |
0.393 |
|
2018 |
Smith B, Akimov AV. Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects. The Journal of Chemical Physics. 148: 144106. PMID 29655344 DOI: 10.1063/1.5022573 |
0.407 |
|
2018 |
Nijamudheen A, Akimov AV. Criticality of Symmetry in Rational Design of Chalcogenide Perovskites. The Journal of Physical Chemistry Letters. 9: 248-257. PMID 29275636 DOI: 10.1021/Acs.Jpclett.7B02589 |
0.36 |
|
2018 |
Li W, Zhou L, Prezhdo OV, Akimov AV. Spin–Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites Acs Energy Letters. 3: 2159-2166. DOI: 10.1021/Acsenergylett.8B01226 |
0.459 |
|
2018 |
Mehdipour H, Akimov AV, Jankowska J, Rezakhanai AT, Tafreshi SS, de Leeuw NH, Moshfegh AZ, Prezhdo OV. Persistent Quantum Coherence and Strong Coupling Enable Fast Electron Transfer across the CdS/TiO2 Interface: A Time-Domain ab Initio Simulation The Journal of Physical Chemistry C. 122: 25606-25616. DOI: 10.1021/Acs.Jpcc.8B06425 |
0.325 |
|
2017 |
Akimov AV. Stochastic and Quasi-Stochastic Hamiltonians for Long-Time Nonadiabatic Molecular Dynamics. The Journal of Physical Chemistry Letters. PMID 28985075 DOI: 10.1021/Acs.Jpclett.7B02185 |
0.433 |
|
2017 |
Madjet ME, Berdiyorov GR, El-Mellouhi F, Alharbi FH, Akimov AV, Kais S. Cation Effect on Hot Carrier Cooling in Halide Perovskite Materials. The Journal of Physical Chemistry Letters. PMID 28862451 DOI: 10.1021/Acs.Jpclett.7B01732 |
0.413 |
|
2017 |
Nijamudheen A, Akimov AV. Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO2 and GeR/TiO2 (R = H, Me) as Promising Photocatalysts Journal of Physical Chemistry C. 121: 6520-6532. DOI: 10.1021/Acs.Jpcc.7B00545 |
0.362 |
|
2016 |
Akimov AV. Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals. Journal of Chemical Theory and Computation. 12: 5719-5736. PMID 27951671 DOI: 10.1021/Acs.Jctc.6B00955 |
0.466 |
|
2016 |
Pradhan E, Magyar RJ, Akimov AV. Scaling relationships for nonadiabatic energy relaxation times in warm dense matter: toward understanding the equation of state. Physical Chemistry Chemical Physics : Pccp. PMID 27869257 DOI: 10.1039/C6Cp06827H |
0.435 |
|
2016 |
Lin Y, Akimov AV. Dependence of Nonadiabatic Couplings with Kohn-Sham Orbitals on the Choice of Density Functional: Pure vs. Hybrid. The Journal of Physical Chemistry. A. PMID 27797515 DOI: 10.1021/Acs.Jpca.6B09660 |
0.384 |
|
2016 |
Wang L, Akimov AV, Prezhdo OV. Recent Progress in Surface Hopping: 2011-2015. The Journal of Physical Chemistry Letters. PMID 27171314 DOI: 10.1021/Acs.Jpclett.6B00710 |
0.449 |
|
2016 |
Akimov AV. Libra: An open-Source "methodology discovery" library for quantum and classical dynamics simulations. Journal of Computational Chemistry. 37: 1626-49. PMID 27016373 DOI: 10.1002/Jcc.24367 |
0.402 |
|
2016 |
Pal S, Trivedi DJ, Akimov AV, Aradi B, Frauenheim T, Prezhdo OV. Nonadiabatic Molecular Dynamics for Thousand Atom Systems: a Tight-Binding Approach towards PYXAID. Journal of Chemical Theory and Computation. PMID 26954907 DOI: 10.1021/Acs.Jctc.5B01231 |
0.5 |
|
2016 |
Long R, Fang W, Akimov AV. Nonradiative Electron-Hole Recombination Rate is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study. The Journal of Physical Chemistry Letters. PMID 26821943 DOI: 10.1021/Acs.Jpclett.6B00001 |
0.325 |
|
2016 |
Madjet ME, Akimov AV, El-Mellouhi F, Berdiyorov GR, Ashhab S, Tabet N, Kais S. Enhancing the carrier thermalization time in organometallic perovskites by halide mixing. Physical Chemistry Chemical Physics : Pccp. PMID 26812955 DOI: 10.1039/C5Cp06603D |
0.425 |
|
2016 |
Senanayake RD, Akimov AV, Aikens CM. Theoretical Investigation of Electron and Nuclear Dynamics in the [Au25(SH)18]−1 Thiolate-Protected Gold Nanocluster The Journal of Physical Chemistry C. 121: 10653-10662. DOI: 10.1021/Acs.Jpcc.6B09731 |
0.422 |
|
2015 |
Akimov AV, Asahi R, Jinnouchi R, Prezhdo OV. What Makes the Photocatalytic CO2 Reduction on N-Doped Ta2O5 Efficient: Insights from Nonadiabatic Molecular Dynamics. Journal of the American Chemical Society. 137: 11517-25. PMID 26287500 DOI: 10.1021/Jacs.5B07454 |
0.429 |
|
2015 |
Akimov AV, Jinnouchi R, Shirai S, Asahi R, Prezhdo OV. Theoretical Insights into the Impact of Ru Catalyst Anchors on the Efficiency of Photocatalytic CO2 Reduction on Ta2O5. The Journal of Physical Chemistry. B. 119: 7186-97. PMID 25495843 DOI: 10.1021/Jp5080658 |
0.387 |
|
2015 |
Akimov AV, Trivedi D, Wang L, Prezhdo OV. Analysis of the trajectory surface hopping method from the markov state model perspective Journal of the Physical Society of Japan. 84. DOI: 10.7566/Jpsj.84.094002 |
0.394 |
|
2015 |
Jinnouchi R, Akimov AV, Shirai S, Asahi R, Prezhdo OV. Upward Shift in Conduction Band of Ta2O5 Due to Surface Dipoles Induced by N-Doping Journal of Physical Chemistry C. 119: 26925-26936. DOI: 10.1021/Acs.Jpcc.5B06932 |
0.338 |
|
2014 |
Akimov AV, Prezhdo OV. Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction. Journal of Chemical Theory and Computation. 10: 789-804. PMID 26580053 DOI: 10.1021/Ct400934C |
0.424 |
|
2014 |
Akimov AV, Prezhdo OV. Second-quantized surface hopping. Physical Review Letters. 113: 153003. PMID 25375709 DOI: 10.1103/Physrevlett.113.153003 |
0.397 |
|
2014 |
Akimov AV, Long R, Prezhdo OV. Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics. The Journal of Chemical Physics. 140: 194107. PMID 24852530 DOI: 10.1063/1.4875702 |
0.444 |
|
2014 |
Trimithioti M, Akimov AV, Prezhdo OV, Hayes SC. Analysis of depolarization ratios of ClNO(2) dissolved in methanol. The Journal of Chemical Physics. 140: 014301. PMID 24410223 DOI: 10.1063/1.4854055 |
0.333 |
|
2014 |
Akimov AV, Prezhdo OV. Nonadiabatic dynamics of charge transfer and singlet fission at the pentacene/C60 interface. Journal of the American Chemical Society. 136: 1599-608. PMID 24397723 DOI: 10.1021/Ja411800N |
0.469 |
|
2014 |
Akimov AV, Prezhdo OV. Analysis of self-consistent extended Hückel theory (SC-EHT): a new look at the old method Journal of Mathematical Chemistry. 53: 528-550. DOI: 10.1007/S10910-014-0433-Y |
0.32 |
|
2013 |
Akimov AV, Prezhdo OV. The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems. Journal of Chemical Theory and Computation. 9: 4959-72. PMID 26583414 DOI: 10.1021/Ct400641N |
0.443 |
|
2013 |
Wang L, Akimov AV, Chen L, Prezhdo OV. Quantized Hamiltonian dynamics captures the low-temperature regime of charge transport in molecular crystals. The Journal of Chemical Physics. 139: 174109. PMID 24206289 DOI: 10.1063/1.4828863 |
0.443 |
|
2013 |
Akimov AV, Muckerman JT, Prezhdo OV. Nonadiabatic dynamics of positive charge during photocatalytic water splitting on GaN(10-10) surface: charge localization governs splitting efficiency. Journal of the American Chemical Society. 135: 8682-91. PMID 23679683 DOI: 10.1021/Ja4029395 |
0.393 |
|
2013 |
Akimov AV, Mandal D, Chernyak VY, Sinitsyn NA. Directed motion of periodically driven molecular motors: a graph-theoretical approach. The Journal of Chemical Physics. 138: 024109. PMID 23320670 DOI: 10.1063/1.4774270 |
0.359 |
|
2013 |
Akimov AV, Prezhdo OV. Persistent electronic coherence despite rapid loss of electron-nuclear correlation Journal of Physical Chemistry Letters. 4: 3857-3864. DOI: 10.1021/Jz402035Z |
0.337 |
|
2012 |
Akimov AV, Prezhdo OV. Formulation of quantized Hamiltonian dynamics in terms of natural variables. The Journal of Chemical Physics. 137: 224115. PMID 23248995 DOI: 10.1063/1.4770224 |
0.424 |
|
2012 |
Akimov AV, Kolomeisky AB. Unidirectional Rolling Motion of Nanocars Induced by Electric Field The Journal of Physical Chemistry C. 116: 22595-22601. DOI: 10.1021/Jp306938B |
0.619 |
|
2012 |
Akimov AV, Williams C, Kolomeisky AB. Charge transfer and chemisorption of fullerene molecules on metal surfaces: Application to dynamics of nanocars Journal of Physical Chemistry C. 116: 13816-13826. DOI: 10.1021/Jp303549U |
0.605 |
|
2011 |
Akimov AV, Kolomeisky AB. Recursive Taylor Series Expansion Method for Rigid-Body Molecular Dynamics. Journal of Chemical Theory and Computation. 7: 3062-71. PMID 26598150 DOI: 10.1021/Ct200334E |
0.595 |
|
2011 |
Akimov AV, Sinitsyn NA. Sensitivity field for nonautonomous molecular rotors. The Journal of Chemical Physics. 135: 224104. PMID 22168677 DOI: 10.1063/1.3667196 |
0.467 |
|
2011 |
Akimov A, Kolomeisky AB. DYNAMICS OF SINGLE-MOLECULE ROTATIONS ON SURFACES DEPEND ON SYMMETRY, INTERACTIONS AND MOLECULAR SIZES. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 115: 125-131. PMID 21278909 DOI: 10.1021/Jp108062P |
0.618 |
|
2011 |
Akimov AV, Kolomeisky AB. Molecular Dynamics Study of Crystalline Molecular Gyroscopes The Journal of Physical Chemistry C. 115: 13584-13591. DOI: 10.1021/Jp201981V |
0.612 |
|
2010 |
Konyukhov SS, Kupchenko IV, Moskovsky AA, Nemukhin AV, Akimov AV, Kolomeisky AB. Rigid-Body Molecular Dynamics of Fullerene-Based Nanocars on Metallic Surfaces. Journal of Chemical Theory and Computation. 6: 2581-90. PMID 26616062 DOI: 10.1021/Ct100101Y |
0.646 |
|
2009 |
Tierney HL, Baber AE, Sykes ECH, Akimov A, Kolomeisky AB. Dynamics of thioether molecular rotors: Effects of surface interactions and chain flexibility Journal of Physical Chemistry C. 113: 10913-10920. DOI: 10.1021/Jp9017844 |
0.634 |
|
2008 |
Akimov AV, Nemukhin AV, Moskovsky AA, Kolomeisky AB, Tour JM. Molecular Dynamics of Surface-Moving Thermally Driven Nanocars. Journal of Chemical Theory and Computation. 4: 652-6. PMID 26620940 DOI: 10.1021/Ct7002594 |
0.637 |
|
2007 |
Moskovskii AA, Kaliman IA, Akimov AV, Konyukhov SS, Grigorenko BL, Nemukhin AV. Implementation of a Molecular Dynamics Approach with Rigid Fragments to Simulation of Chemical Reactions in Biomolecular Systems Moscow University Chemistry Bulletin. 62: 177-179. DOI: 10.3103/S0027131407040013 |
0.464 |
|
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