Publications


  1. Akimov, A. V.; "Stochastic and Quasi-Stochastic Hamiltonians for Long-Time Nonadiabatic Molecular Dynamics" J. Phys. Chem. Lett.  2017  8, 5190-5195 link
  2. 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
  3. 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
  4. Akimov, A. V.; "Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals" J. Chem. Theory Comput.  2016  12, 5719-5736 link
  5. 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
  6. 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
  7. 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
  8. Wang, L.; Akimov, A. V.; Prezhdo, O. V. "Recent Progress in Surface Hopping: 2011-2015" J. Phys. Chem. Lett.  2016  7, 2100-2112 link
  9. Akimov, A. V.; "Libra: An open-Source “methodology discovery” library for quantum and classical dynamics simulations" J. Comput. Chem.  2016  37, 1626-1649 link
  10. Pal, S.; Trivedi, D.; Akimov, A. V.; Aradi, B.; Frauenheim, T.; Prezhdo, O. V. "Nonradiative Electron–Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study" J. Chem. Theory Comput. 2016 12, 1436-1448 link
  11. 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
  12. 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


Feel free to explore Dr. Akimov's publications that were produced 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 Cristalline 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




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