Publications


Publications while at UB


  1. Akimov, A. V.* "The Fewest Switches Surface Hopping as An Optimization Problem" Mol. Phys. 2024  (accepted) link  [technical details] DOI

    Invited submission to the Special Issue of Molecular Physics in memory of Professor Alexander Vladimirovich Nemukhin

  2. Zhang, Q.; Shao, X.; Li, W.; Mi, W.; Pavanello, M.; Akimov, A. V.* "Nonadiabatic Molecular Dynamics with Subsystem Density Functional Theory: Application to Crystalline Pentacene" J. Phys.: Condens. Matter 2024  36, 385901 link  [technical details] DOI
  3. Han, D.; Akimov, A.V.* "Nonadiabatic Dynamics with Exact Factorization: Implementation and Assessment." J. Chem. Theory Comput. 2024  20, 5022–5042 link  [technical details] DOI
  4. Shakiba, M.; Akimov, A.V.* "Machine-Learned Kohn–Sham Hamiltonian Mapping for Nonadiabatic Molecular Dynamics." J. Chem. Theory Comput. 2024  20, 2992–3007 link  [technical details] DOI

    Invited submission to the “First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatio-Temporal Dynamics” Virtual Special Issue

  5. Akimov, A. V.* "Fundamentals of Trajectory-Based Methods for Nonadiabatic Dynamics" Editor(s): Manuel Yáñez, Russell J. Boyd, Comprehensive Computational Chemistry (First Edition), Elsevier  2024 Pages 235-272, ISBN 9780128232569, link 

    Book Chapter in Book: "Comprehensive Computational Chemistry"

  6. Akimov, A.V.* "Energy-Conserving and Thermally Corrected Neglect of Back-Reaction Approximation Method for Nonadiabatic Molecular Dynamics" J. Phys. Chem. Lett. 2023  14, 11673-11683 link  [technical details] DOI
  7. Stippel, E.; Akimov, A.V.* and Prezhdo, O. V.* "PySyComp: A Symbolic Python Library for the Undergraduate Quantum Chemistry Course" J. Chem. Educ. 2023  100, 4077-4084 link  [Repo 1: technical details] [Fork: technical details] DOI
  8. Shakiba, M.; Akimov, A.V.* "Dependence of Electron-Hole Recombination Rates on Charge Carrier Concentration: A Case Study of Nonadiabatic Molecular Dynamics in Graphitic Carbon Nitride Monolayers" J. Phys. Chem. C 2023  127, 9083-9086 link  [technical details] DOI

    Invited contribution to the Early-Career and Emerging Researchers in Physical Chemistry Volume 2 Virtual Special Issue

  9. Dutra, M.; Garshchuk, S.; Akimov, A.* "The Quantum Trajectory-guided Adaptive Gaussian Methodology in the Libra Software Package" Int. J. Quntum Chem. 2023.  123, e27078 link  [preprint]  [technical details] DOI
  10. Shakiba, M.; Akimov, A.V.* "Generalization of the Local Diabatization Approach for Propagating Electronic Degrees of Freedom in Nonadiabatic Dynamics" Theor. Chem. Acc. 2023  142, 68 link  [preprint]  [technical details] DOI

    Invited contribution to a special issue in honor of Prof. Maurizio Persico

  11. Shakiba, M.; Smith, B.; Li, W.; Dutra, M.; Jain, A.; Sun, X.; Garashchuk, S.; Akimov, A.V.* "Libra: A modular software library for quantum nonadiabatic dynamics" Software Impacts 2022  14, 100445 link  [technical details] [Code Ocean Capsule] v5.3.0
  12. Li, W.; Akimov, A. V.* "How Good Is the Vibronic Hamiltonian Repetition Approach for Long-Time Nonadiabatic Molecular Dynamics" J. Phys. Chem. Lett. 2022  13, 9688-9694 link  [technical details] DOI
  13. Shakiba, M.; Stippel, E.; Li, W.; Akimov, A. V.* "Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids" J. Chem. Theory Comput. 2022  18, 5157-5180 link  [technical details] DOI

    Cover Image

  14. Akimov, A. V.* "Extending the Time Scales of Nonadiabatic Molecular Dynamics via Machine Learning in the Time Domain" J. Phys. Chem. Lett. 2021  12, 12119-12128 link  [technical details] DOI
  15. Akimov, A. V.* "Excited state dynamics in monolayer black phosphorus revisited: Accounting for many-body effects" J. Chem. Phys. 2021  155, 134106 link  [technical details] DOI
  16. Smith, B.; Shakiba, M.; Akimov, A. V.* "Crystal Symmetry and Static Electron Correlation Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites" J. Phys. Chem. Lett. 2021  12, 2444-2453 link  [technical details] DOI
  17. Mofidi, S.M; Pishkenari, H. N.*; Ejtehadi, M. R.; Akimov, A. V. "Locomotion of the C60-based nanomachines on graphene surfaces" Sci. Rep. 2021  11, 2576 link  [technical details] DOI
  18. Liu, X.-Y.; Yang, J.-J.; Chen, W.-K.; Akimov, A. V.; Fang, W.-H.; Cui, G.* "Spin-Orbit Coupling Accelerates the Photoinduced Interfacial Electron Transfer in a Fullerene-Based Perovskite Heterojunction" J. Phys. Chem. Lett. 2021  12, 1131-1137 link 
  19. Temen, S.; Akimov, A. V.* "A Simple Solution to Trivial Crossing: A Stochastic State Tracking Approach" J. Phys. Chem. Lett. 2021  12, 850-860 link  [technical details] DOI
  20. Smith, B.; Shakiba, M.; Akimov, A. V.* "Nonadiabatic Dynamics in Si and CdSe Nanoclusters: Many-Body vs. Single-Particle Treatment of Excited States" J. Chem. Theory. Comput. 2021  17, 678-693 link  [technical details] DOI
  21. Temen, S.; Jain, A.; Akimov, A. V.* "Hierarchical equations of motion in the Libra software package" Int. J. Quant. Chem. 2020  120, e26373 link  [technical details] DOI
  22. Chu, W.; Zheng, Q.; Akimov, A.V.;* Zhao, J.;* Saidi, W. A.;* and Prezhdo, O. V.* "Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials" J. Phys. Chem. Lett. 2020  11, 10073-10080 link 
  23. Duan, H.-G.; Tiwari, V.; Jha, A.; Berdiyorov, G. R.; Akimov, A.; Vendrell, O.; Nayak, P. K.; Snaith, H. J.; Thorwart, M.; Li, Z.*; Madjet, M. E.*; Miller*, D. R. J. "Photoinduced Vibrations Drive Ultrafast Structural Distortion in Lead Halide Perovskite" J. Am. Chem. Soc. 2020  142, 16569-16578 link 
  24. Smith, B.; Akimov, A. V.* "Hot Electron Cooling in Silicon Nanoclusters via Landau-Zener Non-Adiabatic Molecular Dynamics: Size Dependence and Role of Surface Termination" J. Phys. Chem. Lett. 2020  11, 1456-1465 link  [technical details] DOI
  25. Smith, B.; Akimov, A. V.* "Modeling nonadiabatic dynamics in condensed matter materials: Some recent advances and applications" J. Phys.: Condens. Matter 2020  32, 073001 link 
  26. Mehdipour, H.; Smith, B.; Rezakhani, A. T.; Tafreshi, S. S.; de Leeuw, N. H.; Prezhdo, O. V.; Moshfegh, A. Z.*; Akimov, A. V.* "Dependence of Electron Transfer Dynamics on the Number of Graphene Layers in π-stacked 2D Materials: Insights from Ab Initio Nonadiabatic Molecular Dynamics" Phys. Chem. Chem. Phys. 2019  21, 23198-23208 link  [technical details]
  27. Smith, B.; Akimov, A. V.* "A comparative analysis of surface hopping acceptance and decoherence algorithms within the neglect of back-reaction approximation" J. Chem. Phys. 2019  151, 124107 link  [technical details]
  28. Mofidi, S.M; Pishkenari, H. N.; Ejtehadi, M. R.; Akimov, A. V.* "Role of Graphene Surface Ripples and Thermal Vibrations in Molecular Dynamics of C60" J. Phys. Chem. C 2019  123, 20026-20036 link  [technical details]
  29. Mehdipour, H.; Akimov, A. V.; Jankowska, J.; Rezakhanai, A. T.; Tafreshi, S. S.; de Leeuw, N. H.; Moshfegh, A. Z.*; Prezhdo, O. V.* "Persistent Quantum Coherence and Strong Coupling Enable Fast Electron Transfer across the CdS/TiO2 Interface: a Time-domain Ab initio Simulation" J. Phys. Chem. C 2018  122, 25606-25616 link 
  30. [Invited paper for a special issue: "Emerging Leaders"] Pradhan, E.; Sato, K.; Akimov, A. V.* "Non-Adiabatic Molecular Dynamics with delta-SCF Excited States" J. Phys.: Condens. Matter. 2018  30, 484002 link  [technical details]
  31. Akimov, A. V.* "A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics" J. Phys. Chem. Lett. 2018  9, 6096-6102 link  [technical details]
  32. Sato, K.; Pradhan, E.; Asahi, R.; Akimov, A. V.* "Charge transfer dynamics at the boron subphthalocyanine chloride/C60 interface: non-adiabatic dynamics study with Libra-X" Phys. Chem. Chem. Phys. 2018  20, 25275-25294 link  [technical details]
  33. Li, W.; Zhou, L.; Prezhdo, O. V.*; Akimov, A. V.* "Spin-Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites" ACS Energy Lett. 2018  3, 2159-2166 link  [technical details]
  34. Smith, B. A.; Akimov, A. V.* "Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects" J. Chem. Phys. 2018  148, 144106 link  [technical details]
  35. Nijamudheen, A.; Akimov, A. V.* "Criticality of Symmetry in Rational Design of Chalcogenide Perovskites" J. Phys. Chem. Lett.  2018  9, 248-257 link
  36. Nijamudheen, A.; Akimov, A. V.* "Quantum Dynamics Effects in Photocatalysis" Visible-Light-Active Photocatalysis: Nanostructured Catalyst Design, Mechanisms, and Applications. Wiley-VCH Verlag Gmbh & Co. KGaA, Germany  2018  (Book Chapter) link
  37. Akimov, A. V.* "Stochastic and Quasi-Stochastic Hamiltonians for Long-Time Nonadiabatic Molecular Dynamics" J. Phys. Chem. Lett.  2017  8, 5190-5195 link
  38. Madjet, M. E.*; Berdiyorov, G. R.; El-Mellouhi, F.; Alharbi, F. H.; Akimov, A. V.; Kais, S. "Cation Effect on Hot Carrier Cooling in Halide Perovskite Materials" J. Phys. Chem. Lett.  2017  8, 4439-4445 link
  39. Nijamudheen, A.; Akimov, A. V.* "Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO2 and GeR/TiO2 (R = H, Me) as Promising Photocatalysts" J. Phys. Chem. C  2017  121, 6520-6532 link
  40. Akimov, A. V.* "Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals" J. Chem. Theory Comput.  2016  12, 5719-5736 link
  41. Senanayake, R. D.; Akimov, A. V.; Aikens, C. M.* "Theoretical Investigation of Electron and Nuclear Dynamics in the[Au25(SH)18]-1 Thiolate-Protected Gold Nanocluster" J. Phys. Chem. C.  2016  121, 10653-10662 link
  42. Pradhan, E.; Magyar, R.; Akimov, A. V.* "Scaling relationships for nonadiabatic energy relaxation times in warm dense matter: toward understanding the equation of state" Phys. Chem. Chem. Phys.  2016  18, 32466-32476 link
  43. Lin, Y.; Akimov, A. V.* "Dependence of Nonadiabatic Couplings with Kohn–Sham Orbitals on the Choice of Density Functional: Pure vs Hybrid" J. Phys. Chem. A.  2016  120, 9028-9041 link
  44. Wang, L.*; Akimov, A. V.; Prezhdo, O. V.* "Recent Progress in Surface Hopping: 2011-2015" J. Phys. Chem. Lett.  2016  7, 2100-2112 link
  45. Akimov, A. V.* "Libra: An open-Source “methodology discovery” library for quantum and classical dynamics simulations" J. Comput. Chem.  2016  37, 1626-1649 link
  46. Pal, S.; Trivedi, D.; Akimov, A. V.; Aradi, B.; Frauenheim, T.; Prezhdo, O. V.* "Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID" J. Chem. Theory Comput. 2016 12, 1436-1448 link
  47. Long, R.*; Fang, W.; Akimov, A. V. "Nonradiative Electron–Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study" J. Chem. Phys. Lett. 2016 7, 653-659 link
  48. Madjet, M. E.*; Akimov, A. V.*; El-Mellouhi, F.; Berdiyorov, G. R.; Ashhab, S.; Tabet, N.; Kais "Enhancing the carrier thermalization time in organometallic perovskites by halide mixing" Phys. Chem. Chem. Phys. 2016  18, 5219-5231 link


Publications of Dr. Akimov prior to his appointment at UB


  1. Jinnouchi, R.; Akimov, A. V.; Shirai, S.; Asahi, R.; Prezhdo, O. V. "Upward Shift in Conduction Band of Ta2O5 due to Surface Dipoles Induced by N-doping" J. Phys. Chem. C 2015, 119, 26925-26936 link
  2. Akimov, A. V.; Prezhdo, O. V. Photoinduced Processes at Surfaces and in Nanomaterials, Chapter 9: "Nonradiative Relaxation of Charge Carriers in GaN-InN Alloys: Insights from Nonadiabatic Molecular Dynamics" ACS Symposium Series 2015, 1196, 189-200 link
  3. Akimov, A. V.; Asahi, R.; Jinnouchi, R.; Prezhdo, O. V. “What Makes the Photocatalytic CO2 Reduction on N-Doped Ta2O5 Efficient: Insights from Nonadiabatic Molecular Dynamics” J. Am. Chem. Soc. 2015, 137, 11517-11525 link
  4. Akimov, A. V.; Trivedi, D.; Wang, L.; Prezhdo, O. V. “Analysis of the Trajectory Surface Hopping Method from the Markov State Model Perspective” J. Phys. Soc. Jpn. 2015, 84, 094002 link
  5. Akimov, A. V.; Prezhdo, O. V. Encyclopedia of Nanotechnology, “Theory of Nonadiabatic Electron Dynamics in Nanomaterials” Springer 2015, pp 1-20 link
  6. Akimov, A. V.; Prezhdo, O. V. "Theory of solar energy materials" J. Phys.: Condens. Matter 2015, 27, 130301 (Editorial for a special issue) link
  7. Akimov, A. V.; Prezhdo, O. V. "Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field" Chem. Rev. 2015, 115, 5797-5890 link
  8. Akimov, A. V.; Jinnouchi R.; Asahi, R.; Prezhdo, O. V. “Theoretical insights into the impact of Ru catalyst anchors on the efficiency of photocatalytic CO2 reduction on Ta2O5”, J. Phys. Chem. B 2014, 119, 7186-7197 link
  9. Akimov, A. V.; Prezhdo, O. V. "Analysis of self-consistent Extended Hückel theory (SC-EHT): A new look at the old method" J. Math. Chem. 2015, 53, 528 link
  10. Akimov, A. V.; Prezhdo, O. V. "Second-Quantized Surface Hopping" Phys. Rev. Lett. 2014, 113, 153003 link
  11. Akimov, A. V.; Long, R.; Prezhdo, O. V. "Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics" J. Chem. Phys. 2014, 140, 194107 link
  12. Akimov A. V.; Prezhdo O. V. "Nonadiabatic dynamics of charge transfer and singlet fission at the pentacene/C60 interface" J. Am. Chem. Soc. 2014, 136, 1599 link
  13. Akimov A. V.; Prezhdo O. V.; "Advanced capabilities of the PYXAID program: Integration schemes, decoherence effects, multiexcitonic states, and field-matter interaction" J. Chem. Theory Comput. 2014, 10, 789 link
  14. Trimithioti, M.; Akimov A. V.; Prezhdo O. V.; Hayes, S. C. "Analysis of depolarization ratios of ClNO2 dissolved in methanol" J. Chem. Phys. 2014, 140, 014301 link
  15. Akimov A. V.; Prezhdo O. V. "Persistent electronic coherence despite rapid loss of electron-nuclear correlation" J. Phys. Chem. Lett. 2013, 4, 3857 link
  16. Wang L.; Akimov A. V.; Chen L.; Prezhdo O. V. "Quantized Hamiltonian dynamics captures the low-temperature regime of charge transport in molecular crystals" J. Chem. Phys. 2013, 139, 174109 link
  17. Akimov A. V.; Prezhdo O. V. "The PYXAID program for non-adiabatic molecular dynamics in condensed matter systems"  J. Comp. Theory Comput. 2013, 9, 4959 link
  18. Akimov A. V.; Muckerman J. T.; Prezhdo O. V. "Non-adiabatic dynamics of positive charge during photocatalytic water splitting on GaN(10-10) surface: Charge localization governs splitting efficiency" J. Am. Chem. Soc. 2013, 135, 8682 link
  19. Akimov A. V.; Neukirch, A. J.; Prezhdo O. V. "Theoretical insights into photoinduced charge transfer and catalysis at metal oxide surfaces" Chem. Rev. 2013, 113, 4496 link
  20. Akimov A. V.; Mandal, D; Chernyak, V. Y.; Sinitsyn, N. A. "Directed motion of periodically driven molecular motors: A graph-theoretical approach" J. Chem. Phys. 2013, 138, 024109   link
  21. Akimov A. V.; Prezhdo O. V. "Formulation of quantized Hamiltonian dynamics in terms of natural variables" J. Chem. Phys. 2012, 137, 224115  link
  22. Akimov A. V.; Kolomeisky A. B. "Unidirectional Rolling Motion of Nanocars Induced by Electric Field" J. Phys. Chem. C 2012, 116, 22595-22601 link
  23. Akimov A. V.; Williams C.; Kolomeisky A. B. "Charge Transfer and Chemisorption of Fullerene Molecules on Metal Surfaces: Application to Dynamics of Nanocars" J Phys. Chem. C 2012, 116, 13816-13826 link
  24. Akimov A. V.; Sinitsyn N. A. "Sensitivity field for non-autonomous molecular rotors" J. Chem. Phys. 2011, 135, 224104 link
  25. Akimov A. V.; Kolomeisky A. B. "Recursive Taylor series expansion method for rigid-body molecular dynamics" J. Chem. Theory Comput. 2011, 7, 3062-3071 link
  26. Akimov A. V.; Kolomeisky A. B. "Molecular Dynamics Study of Crystalline Molecular Gyroscopes" J. Phys. Chem C 2011, 115, 13584-13591 link
  27. Sinitsyn, N. A.; Akimov, A.; Chernyak, V. Y. "Supersymmetry and fluctuation relations for currents in closed networks" Phys. Rev. E 2011, 83, 021107 link
  28. Akimov, A. V.; Kolomeisky, A. B. "Dynamics of Single-Molecule on Surfaces that Depend on Symmetry, Interactions, and Molecular Sizes" J. Phys. Chem. C 2011, 115, 125-131 link
  29. Konyukhov, S. S.; Kupchenko, I. V.; Moskovsky, A. A.; Nemukhin, A. V.; Akimov, A. V.; Kolomeisky, A. B. "Rigid-Body Molecular Dynamics of Fullerene-Based Nanocars on Metallic Surfaces" J. Chem. Theory Comput. 2010, 6, 2581-2590 link
  30. Tierney, H. L.; Baber, A. E.; Sykes, E. C. H.; Akimov, A.; Kolomeisky, A. B. "Dynamics of Thioether Molecular Rotors: Effects of Surface Interactions and Chain Flexibility" J. Phys. Chem. C 2009, 113, 10913-10920 link
  31. Akimov, A. V.; Nemukhin, A. V.; Moskovsky, A. A.; Kolomeisky, A. B.; Tour, J. M. "Molecular Dynamics of Surface-Moving Thermally Driven Nanocars" J. Chem. Theory. Comput. 2008, 4, 652 link
  32. Moskovskii, A. A.; Kaliman, I. A.; Akimov, A. V.; Konyukhov, S. S.; Grigorenko, B. L.; Nemukhin, A. V. "Implementation of a Molecular Dynamics Approach with Rigid Fragments to Simulation of Chemical Reactions in Biomolecular Systems" Moscow University Chemistry Bulletin 2007, 62, 177-179 link