Alexey V. Akimov

State University of New York — United States

Physics and Astronomy · Physical Sciences

35h-index5.6kcitations107works5.12yr avg
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Research Topics

Spectroscopy and Quantum Chemical Studies(54), Advanced Chemical Physics Studies(35), Molecular Junctions and Nanostructures(14), Quantum, superfluid, helium dynamics(13), Perovskite Materials and Applications(12)

Publications107 total

Assessment of Trajectory Surface Hopping Methods in Long-Time Nonadiabatic Dynamics
2026Open Access
Electronic Shannon Entropy as an Effective Descriptor of Nonradiative Dynamics in Dense Manifolds of Excited States: Case Study of C 20 , C 60 , C 70 , C 76 , C 84 , C 86 and C 90 Fullerenes
2026Open Access
Toward Community-Driven Benchmarking and Ranking of Nonadiabatic Dynamics Methodologies
Journal of Chemical Theory and Computation·2025· 1 cited
Stable direct dynamics with quantum potential: Lorentzian trajectory basis function is all you need
The Journal of Chemical Physics·2025· 1 cited
Revealing Recombination and Ultrafast Relaxation Mechanisms in Atomically Precise Titania Nanoclusters
Journal of the American Chemical Society·2025· 4 cited
Quantum Confinement Effects in Monolayer Black Phosphorus: Revision of the Nonradiative Recombination Dynamics
Journal of Chemical Theory and Computation·2025· 3 cited
Excitonic Properties of Monolayer Black Phosphorus: Critical Role of Electronic Exchange
The Journal of Physical Chemistry Letters·2025· 2 cited
Fully-Integrated Surface Hopping as Quantum Decoherence Correction in Nonadiabatic Dynamics
The Journal of Physical Chemistry Letters·2025· 3 cited
Generalization of Quantum-Trajectory Surface Hopping to Multiple Quantum States
Journal of Chemical Theory and Computation·2025· 5 cited
Hydration Accelerates Radiative and Nonradiative Recombination in Small TiO<sub>2</sub> Nanoclusters
The Journal of Physical Chemistry C·2025· 2 cited
Machine Learning Mapping Approach for Computing Spin Relaxation Dynamics
The Journal of Physical Chemistry Letters·2024· 9 cited
State Tracking in Nonadiabatic Molecular Dynamics Using Only Forces and Energies
The Journal of Physical Chemistry Letters·2024· 3 cited
Excitons in Hematite Fe<sub>2</sub>O<sub>3</sub>: Short-Time Dynamics from TD-DFT and Non-Adiabatic Dynamics Theories
The Journal of Physical Chemistry C·2024· 7 citedOpen Access
The fewest switches surface hopping as an optimisation problem
Molecular Physics·2024· 5 cited
Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene
Journal of Physics Condensed Matter·2024· 8 citedOpen Access
Nonadiabatic Dynamics with Exact Factorization: Implementation and Assessment
Journal of Chemical Theory and Computation·2024· 14 cited
Machine-Learned Kohn–Sham Hamiltonian Mapping for Nonadiabatic Molecular Dynamics
Journal of Chemical Theory and Computation·2024· 20 cited
Energy-Conserving and Thermally Corrected Neglect of Back-Reaction Approximation Method for Nonadiabatic Molecular Dynamics
The Journal of Physical Chemistry Letters·2023· 6 cited
PySyComp: A Symbolic Python Library for the Undergraduate Quantum Chemistry Course
Journal of Chemical Education·2023· 10 cited
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics
Theoretical Chemistry Accounts·2023· 13 cited
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Frequent Co-authors

Oleg V. Prezhdo(19), Anatoly B. Kolomeisky(6), Brendan Smith(6), Mohammad Shakiba(5), Ryoji Asahi(4), Linjun Wang(3), Wei Li(3), Ryosuke Jinnouchi(3), Mohamed El‐Amine Madjet(2), G. R. Berdiyorov(2), Fedwa El‐Mellouhi(2), Sabre Kais(2), Dhara J. Trivedi(2), Run Long(2), Wei‐Hai Fang(2), Alexander V. Nemukhin(2), Alexander Moskovsky(2), A. Nijamudheen(2), Ekadashi Pradhan(2), Kosuke Sato(2)