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Alexey V. Akimov, Ph.D. - Publications

Affiliations: 
2011 Rice University, Houston, TX 
Area:
Physical Chemistry, Nanoscience, Molecular Chemistry
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55 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

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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