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<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01//EN" "http://www.w3.org/TR/html4/strict.dtd">
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<title>The Akimov Research Group: Publications</title>
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<h1><b>Publications</b></h1><br>
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<h2><b>Publications while at UB</b></h2><br>
<ol reversed="yes">
<li style="text-align: justify;">
Recio-Poo, M.; Bromley, S. T.; Sayres, S. G.; Illas, F.; Akimov, A. V.*; Morales-Garcia, A.*
"Thermally Activated Fluxionality Accelerates Nonradiative Decay in Titania Nanoclusters"
<i>J. Phys. Chem. Lett.</i> <b>2026</b> 17, 7907-7915
<a href="https://doi.org/10.1021/acs.jpclett.6c01707" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_TiO2_fluxionality" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://doi.org/10.5281/zenodo.20737595"><img src="https://zenodo.org/badge/1272348794.svg" alt="DOI"></a>
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
</li>
<li style="text-align: justify;">
Shakiba, M.; Han, D.; Mukherjee, S.; Akimov, A. V.*
"Assessment of trajectory surface hopping methods in long-time nonadiabatic dynamics"
<i>J. Chem. Phys.</i> <b>2026</b> 164, 104110
<a href="https://doi.org/10.1063/5.0314503" target="_blank" rel="nofollow">[link]</a> 
<a href="https://github.com/AkimovLab/Project_NAMD_assessment" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://doi.org/10.5281/zenodo.17742829"><img src="https://zenodo.org/badge/968187353.svg" alt="DOI"></a>
<a href="https://chemrxiv.org/doi/full/10.26434/chemrxiv.15000456/v1">[preprint]</a>
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
<p></p>
</li>
<li style="text-align: justify;">
Yasin, K.; Shakiba, M.; Akimov, A. V.*
"Electronic Shannon Entropy as an Effective Descriptor of Nonradiative Dynamics in Dense
Manifolds of Excited States: Case Study of C20, C60, C70, C76, C84, C86, and C90 Fullerenes"
<i>J. Phys. Chem. Lett.</i> <b>2026</b> 17, 2812-2822
<a href="https://doi.org/10.1021/acs.jpclett.6c00006" target="_blank" rel="nofollow">[link]</a> 
<a href="https://github.com/AkimovLab/Project_Fullerenes" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://doi.org/10.5281/zenodo.18056453"><img src="https://zenodo.org/badge/1111969147.svg" alt="DOI"></a>
<a href="https://chemrxiv.org/doi/full/10.26434/chemrxiv.15000378/v1">[preprint]</a>
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
<p></p>
</li>
<li style="text-align: justify;">
Akimov, A. V.*
"Toward Community-Driven Benchmarking and Ranking of Nonadiabatic Dynamics Methodologies"
<i>J. Chem. Theory Comput.</i> <b>2025</b> 21, 11821-11846
<a href="https://doi.org/10.1021/acs.jctc.5c01635" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_Elo_N_Tasks" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://doi.org/10.5281/zenodo.17220672"><img src="https://zenodo.org/badge/1064416097.svg" alt="DOI"></a>
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
<p><b>Invited perspective</b></p>
</li>
<li style="text-align: justify;">
Akimov, A. V.*
"Stable direct dynamics with quantum potential: Lorentzian trajectory basis function is all you need"
<i>J. Chem. Phys.</i> <b>2025</b> 163, 171102
<a href="https://doi.org/10.1063/5.0289091" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_Bohmian" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://doi.org/10.5281/zenodo.15699639"><img src="https://zenodo.org/badge/1005031452.svg" alt="DOI"></a>
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
<p><b>Rapid Communication</b></p>
</li>
<li style="text-align: justify;">
Recio-Poo, M.; Rotteger, C. H.; Illas, F.; Bromley, S. T.*; Morales-García, A.*; Sayres, S. G.*; Akimov, A. V.*
"Revealing Recombination and Ultrafast Relaxation Mechanisms in Atomically Precise Titania Nanoclusters"
<i>J. Am. Chem. Soc.</i> <b>2025</b> 147, 40900-40909
<a href="https://pubs.acs.org/doi/abs/10.1021/jacs.5c14060" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_small_TiO2_clusters" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://doi.org/10.5281/zenodo.16859934"><img src="https://zenodo.org/badge/1034506891.svg" alt="DOI"></a>
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
</li>
<li style="text-align: justify;">
Zabihi, H.; Zhang, Q.; Khayati, G. R.;* Irannejad, A.; Akimov, A. V.*
"Quantum Confinement Effects in Monolayer Black Phosphorus: Revision of the Nonradiative Recombination Dynamics"
<i>J. Chem. Theory Comput.</i> <b>2025</b> 21, 7991-8009
<a href="https://doi.org/10.1021/acs.jctc.5c00808" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_ML_BP_revision1" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://doi.org/10.5281/zenodo.15377268"><img src="https://zenodo.org/badge/938517255.svg" alt="DOI"></a>
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
</li>
<li style="text-align: justify;">
Zhang, Q.; Akimov, A. V.*
"Excitonic Properties of Monolayer Black Phosphorus: Critical Role of Electronic Exchange"
<i>J. Phys. Chem. Lett.</i> <b>2025</b> 16, 7194-7202
<a href="https://doi.org/10.1021/acs.jpclett.5c01411" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_MLBP_excitonic" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://doi.org/10.5281/zenodo.15376815"><img src="https://zenodo.org/badge/970380745.svg" alt="DOI"></a>
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
<p><b>Invited submission to the Special Issue "Wei-Hai Fang Festschrift"</b></p>
</li>
<li style="text-align: justify;">
Han, D.; Shakiba, M.; Akimov, A. V.*
"Fully-Integrated Surface Hopping as Quantum Decoherence Correction in Nonadiabatic Dynamics"
<i>J. Phys. Chem. Lett.</i> <b>2025</b> 16, 7168-7176
<a href="https://doi.org/10.1021/acs.jpclett.5c01509" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_RPI" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://doi.org/10.5281/zenodo.15447187"><img src="https://zenodo.org/badge/971702914.svg" alt="DOI"></a>
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
</li>
<li style="text-align: justify;">
Han, D.; Martens, C. C.;* Akimov, A. V.*
"Generalization of Quantum-Trajectory Surface Hopping to Multiple Quantum States"
<i>J. Chem. Theory Comput.</i> <b>2025</b> 20, 5022-5042
<a href="https://doi.org/10.1021/acs.jctc.4c01751" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_QTSH" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://doi.org/10.5281/zenodo.14538540">
<img src="https://zenodo.org/badge/906415809.svg" alt="DOI">
</a>
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
</li>
<li style="text-align: justify;">
Shakiba, M.; Philips, A. B.; Autschbach, J.;* Akimov, A. V.*
"Machine Learning Mapping Approach for Computing Spin Relaxation Dynamics"
<i>J. Phys. Chem. Lett.</i> <b>2025</b> 16, 153-162
<a href="https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.4c03293" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_ML_EFG" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://doi.org/10.5281/zenodo.14159687">
<img src="https://zenodo.org/badge/868529188.svg" alt="DOI">
</a>
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
</li>
<li style="text-align: justify;">
Recio-Poo, M.; Shakiba, M.; Illas, F.; Bromley, S. T.;* Akimov, A. V.*; Morales-Garcia, A.*
"Hydration Accelerates Radiative and Nonradiative Recombination in Small TiO2 Nanoclusters"
<i>J. Phys. Chem. C</i> <b>2025</b> 129, 1806-1823
<a href="https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c07180" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_TiO2_water_methods_assessment" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://doi.org/10.5281/zenodo.13685512">
<img src="https://zenodo.org/badge/736820701.svg" alt="DOI">
</a>
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
</li>
<li style="text-align: justify;">
Akimov, A. V.*
"State Tracking in Nonadiabatic Molecular Dynamics Using Only Forces and Energies"
<i>J. Phys. Chem. Lett.</i> <b>2024</b> 15, 11944-11953
<a href="https://pubs.acs.org/doi/10.1021/acs.jpclett.4c02909" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_F_tracking" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://doi.org/10.5281/zenodo.13234045">
<img src="https://zenodo.org/badge/838654993.svg" alt="DOI">
</a>
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
</li>
<li style="text-align: justify;">
Rassouli, L.; Shakiba, M.; Akimov, A. V.; Ma, X.; Dupuis, M.*
"Excitons in Hematite Fe2O3: Short-Time Dynamics from TD-DFT and Non-Adiabatic Dynamics Theories"
<i>J. Phys. Chem. C</i> <b>2024</b> 128, 33, 13681-13693
<a href="https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c03247" target="_blank" rel="nofollow">link</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
</li>
<li style="text-align: justify;">
Akimov, A. V.*
"The Fewest Switches Surface Hopping as An Optimization Problem"
<i>Mol. Phys.</i> <b>2024</b> e2376893
<a href="https://www.tandfonline.com/doi/full/10.1080/00268976.2024.2376893" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_FSSH-3" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://zenodo.org/doi/10.5281/zenodo.11222077">
<img src="https://zenodo.org/badge/803358543.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
<p><b>Invited submission to the Special Issue of Molecular Physics in memory of Professor Alexander Vladimirovich Nemukhin</b></p>
</li>
<li style="text-align: justify;">
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"
<i>J. Phys.: Condens. Matter</i> <b>2024</b> 36, 385901
<a href="https://doi.org/10.1088/1361-648X/ad577d" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_Libra-eQE" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://zenodo.org/doi/10.5281/zenodo.11018261">
<img src="https://zenodo.org/badge/769345399.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
</li>
<li style="text-align: justify;">
Han, D.; Akimov, A.V.*
"Nonadiabatic Dynamics with Exact Factorization: Implementation and Assessment."
<i>J. Chem. Theory Comput.</i> <b>2024</b> 20, 5022–5042
<a href="https://doi.org/10.1021/acs.jctc.4c00343" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_XF_methods_assessment" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://zenodo.org/doi/10.5281/zenodo.10828178">
<img src="https://zenodo.org/badge/772838199.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
</li>
<li style="text-align: justify;">
Shakiba, M.; Akimov, A.V.*
"Machine-Learned Kohn–Sham Hamiltonian Mapping for Nonadiabatic Molecular Dynamics."
<i>J. Chem. Theory Comput.</i> <b>2024</b> 20, 2992–3007
<a href="https://doi.org/10.1021/acs.jctc.4c00008" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_ML_Ham_for_NAMD" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://zenodo.org/doi/10.5281/zenodo.5708672">
<img src="https://zenodo.org/badge/416010005.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
<p><b>Invited submission to the “First-Principles Simulations of Molecular Optoelectronic Materials:
Elementary Excitations and Spatio-Temporal Dynamics” Virtual Special Issue</b></p>
</li>
<li style="text-align: justify;">
Akimov, A. V.*
"Fundamentals of Trajectory-Based Methods for Nonadiabatic Dynamics"
Editor(s): Manuel Yáñez, Russell J. Boyd,
<i>Comprehensive Computational Chemistry (First Edition), Elsevier</i>
<b>2024</b>
Pages 235-272,
ISBN 9780128232569,
<a href="https://doi.org/10.1016/B978-0-12-821978-2.00034-9" target="_blank" rel="nofollow">link</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a> 
<p><b>Book Chapter in Book: "Comprehensive Computational Chemistry"</b></p>
</li>
<li style="text-align: justify;">
Akimov, A.V.*
"Energy-Conserving and Thermally Corrected Neglect of Back-Reaction Approximation Method for Nonadiabatic Molecular Dynamics"
<i>J. Phys. Chem. Lett.</i> <b>2023</b> 14, 11673-11683
<a href="https://doi.org/10.1021/acs.jpclett.3c03029" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project-TC-NBRA" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://zenodo.org/doi/10.5281/zenodo.10051782">
<img src="https://zenodo.org/badge/711616640.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
</li>
<li style="text-align: justify;">
Stippel, E.; Akimov, A.V.* and Prezhdo, O. V.*
"PySyComp: A Symbolic Python Library for the Undergraduate Quantum Chemistry Course"
<i>J. Chem. Educ.</i> <b>2023</b> 100, 4077-4084
<a href="https://doi.org/10.1021/acs.jchemed.2c00974" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/liz-stippell/pysycomp" target="_blank" rel="nofollow">[Repo 1: technical details]</a> 
<a href="https://doi.org/10.5281/zenodo.10530430">
<img src="https://zenodo.org/badge/745213502.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
</li>
<li style="text-align: justify;">
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"
<i>J. Phys. Chem. C</i> <b>2023</b> 127, 9083-9086
<a href="https://doi.org/10.1021/acs.jpcc.3c00211" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project-C3N4" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://zenodo.org/badge/latestdoi/577409139">
<img src="https://zenodo.org/badge/577409139.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
<p><b>Invited contribution to the Early-Career and Emerging Researchers in Physical Chemistry Volume 2 Virtual Special Issue</b></p>
</li>
<li style="text-align: justify;">
Dutra, M.; Garshchuk, S.; Akimov, A.*
"The Quantum Trajectory-guided Adaptive Gaussian Methodology in the Libra Software Package"
<i>Int. J. Quntum Chem.</i> <b>2023.</b> 123, e27078
<a href="https://doi.org/10.1002/qua.27078" target="_blank" rel="nofollow">link</a> 
<a href="https://www.authorea.com/doi/full/10.22541/au.166538888.82051174" target="_blank" rel="nofollow">[preprint]</a> 
<a href="https://github.com/AkimovLab/Project_Libra_QTAG" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://zenodo.org/badge/latestdoi/485928674">
<img src="https://zenodo.org/badge/485928674.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
</li>
<li style="text-align: justify;">
Shakiba, M.; Akimov, A.V.*
"Generalization of the Local Diabatization Approach for Propagating Electronic Degrees of Freedom in Nonadiabatic Dynamics"
<i>Theor. Chem. Acc.</i> <b>2023</b> 142, 68
<a href="https://doi.org/10.1007/s00214-023-03007-7" target="_blank" rel="nofollow">link</a> 
<a href="https://doi.org/10.21203/rs.3.rs-2610078/v1" target="_blank" rel="nofollow">[preprint]</a> 
<a href="https://github.com/AkimovLab/Project_NAMD_Integrators" target="_blank" rel="nofollow">[technical details]</a>
<a href="https://zenodo.org/badge/latestdoi/599782992">
<img src="https://zenodo.org/badge/599782992.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
<p><b>Invited contribution to a special issue in honor of Prof. Maurizio Persico</b></p>
</li>
<li style="text-align: justify;">
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"
<i>Software Impacts</i> <b>2022</b> 14, 100445
<a href="https://doi.org/10.1016/j.simpa.2022.100445" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/Quantum-Dynamics-Hub/libra-code" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://codeocean.com/capsule/4727375/tree/v1" target="_blank" rel="nofollow">[Code Ocean Capsule]</a> 
<a href="https://doi.org/10.5281/zenodo.7106561">
<img src="https://zenodo.org/badge/DOI/10.5281/zenodo.7106561.svg" alt="v5.3.0">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
</li>
<li style="text-align: justify;">
Li, W.; Akimov, A. V.*
"How Good Is the Vibronic Hamiltonian Repetition Approach for Long-Time Nonadiabatic Molecular Dynamics"
<i>J. Phys. Chem. Lett.</i> <b>2022</b> 13, 9688-9694
<a href="https://doi.org/10.1021/acs.jpclett.2c02765" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_rNA-MD" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://zenodo.org/badge/latestdoi/533389855">
<img src="https://zenodo.org/badge/533389855.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
</li>
<li style="text-align: justify;">
Shakiba, M.; Stippel, E.; Li, W.; Akimov, A. V.*
"Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids"
<i>J. Chem. Theory Comput.</i> <b>2022</b> 18, 5157-5180
<a href="https://doi.org/10.1021/acs.jctc.2c00297" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_Libra-xTB" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://doi.org/10.5281/zenodo.6615218">
<img src="https://zenodo.org/badge/DOI/10.5281/zenodo.6615218.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
<p>Cover Image<img src=/images/jctcce.2022.18.issue-9.largecover.jpg></p>
</li>
<li style="text-align: justify;">
Akimov, A. V.*
"Extending the Time Scales of Nonadiabatic Molecular Dynamics via Machine Learning in the Time Domain"
<i>J. Phys. Chem. Lett.</i> <b>2021</b> 12, 12119-12128
<a href="https://doi.org/10.1021/acs.jpclett.1c03823" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project-NBRA-Machine-Learninig" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://doi.org/10.5281/zenodo.5708673">
<img src="https://zenodo.org/badge/DOI/10.5281/zenodo.5708673.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=2045204&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-2045204 (CAREER)
</a>
</li>
<li style="text-align: justify;">
Akimov, A. V.*
"Excited state dynamics in monolayer black phosphorus revisited: Accounting for many-body effects"
<i>J. Chem. Phys.</i> <b>2021</b> 155, 134106
<a href="https://doi.org/10.1063/5.0065606" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_ML-BP" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://doi.org/10.5281/zenodo.5500440">
<img src="https://zenodo.org/badge/DOI/10.5281/zenodo.5500440.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
<p><b>Invited contribution to special collection "Transport of Charge and Energy in Low-Dimensional Materials"</b></p>
</li>
<li style="text-align: justify;">
Smith, B.; Shakiba, M.; Akimov, A. V.*
"Crystal Symmetry and Static Electron Correlation Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites"
<i>J. Phys. Chem. Lett.</i> <b>2021</b> 12, 2444-2453
<a href="https://doi.org/10.1021/acs.jpclett.0c03799" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_CsPbI3_MB_vs_SP" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://doi.org/10.5281/zenodo.4358464">
<img src="https://zenodo.org/badge/DOI/10.5281/zenodo.4358464.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
</li>
<li style="text-align: justify;">
Mofidi, S.M; Pishkenari, H. N.*; Ejtehadi, M. R.; Akimov, A. V.
"Locomotion of the C<sub>60</sub>-based nanomachines on graphene surfaces"
<i>Sci. Rep.</i> <b>2021</b> 11, 2576
<a href="https://doi.org/10.1038/s41598-021-82280-7" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_Nanocar" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://doi.org/10.5281/zenodo.4048929">
<img src="https://zenodo.org/badge/DOI/10.5281/zenodo.4048929.svg" alt="DOI">
</a>
</li>
<li style="text-align: justify;">
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"
<i>J. Phys. Chem. Lett.</i> <b>2021</b> 12, 1131-1137
<a href="https://doi.org/10.1021/acs.jpclett.0c03782" target="_blank" rel="nofollow">link</a> 
</li>
<li style="text-align: justify;">
Temen, S.; Akimov, A. V.*
"A Simple Solution to Trivial Crossing: A Stochastic State Tracking Approach"
<i>J. Phys. Chem. Lett.</i> <b>2021</b> 12, 850-860
<a href="https://doi.org/10.1021/acs.jpclett.0c03428" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_stochastic_state_tracking" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://doi.org/10.5281/zenodo.4276444">
<img src="https://zenodo.org/badge/DOI/10.5281/zenodo.4276444.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
</li>
<li style="text-align: justify;">
Smith, B.; Shakiba, M.; Akimov, A. V.*
"Nonadiabatic Dynamics in Si and CdSe Nanoclusters: Many-Body vs. Single-Particle Treatment of Excited States"
<i>J. Chem. Theory. Comput.</i> <b>2021</b> 17, 678-693
<a href="https://pubs.acs.org/doi/10.1021/acs.jctc.0c01009" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_Libra_CP2K" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://doi.org/10.5281/zenodo.4442816">
<img src="https://zenodo.org/badge/DOI/10.5281/zenodo.4442816.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
</li>
<li style="text-align: justify;">
Temen, S.; Jain, A.; Akimov, A. V.*
"Hierarchical equations of motion in the Libra software package"
<i>Int. J. Quant. Chem.</i> <b>2020</b> 120, e26373
<a href="https://doi.org/10.1002/qua.26373" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_HEOM" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://doi.org/10.5281/zenodo.3834831">
<img src="https://zenodo.org/badge/DOI/10.5281/zenodo.3834831.svg" alt="DOI">
</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
</li>
<li style="text-align: justify;">
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"
<i>J. Phys. Chem. Lett.</i> <b>2020</b> 11, 10073-10080
<a href="https://pubs.acs.org/doi/10.1021/acs.jpclett.0c03080" target="_blank" rel="nofollow">link</a> 
<a href="https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931366&HistoricalAwards=false" target="_blank" rel="nofollow">
Funding: NSF-1931366 (CSSI, Libra)
</a>
</li>
<li style="text-align: justify;">
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"
<i>J. Am. Chem. Soc.</i> <b>2020</b> 142, 16569-16578
<a href="https://pubs.acs.org/doi/10.1021/jacs.0c03970" target="_blank" rel="nofollow">link</a> 
</li>
<li style="text-align: justify;">
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"
<i>J. Phys. Chem. Lett.</i> <b>2020</b> 11, 1456-1465
<a href="https://pubs.acs.org/doi/10.1021/acs.jpclett.9b03687" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_NBRA-BL-NA-MD_SiNCs" target="_blank" rel="nofollow">[technical details]</a> 
<a href="https://doi.org/10.5281/zenodo.3612664">
<img src="https://zenodo.org/badge/DOI/10.5281/zenodo.3612664.svg" alt="DOI">
</a> 
</li>
<li style="text-align: justify;">
Smith, B.; Akimov, A. V.*
"Modeling nonadiabatic dynamics in condensed matter materials: Some recent advances and applications"
<i>J. Phys.: Condens. Matter</i> <b>2020</b> 32, 073001
<a href="https://doi.org/10.1088/1361-648X/ab5246" target="_blank" rel="nofollow">link</a> 
</li>
<li style="text-align: justify;">
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"
<i>Phys. Chem. Chem. Phys.</i> <b>2019</b> 21, 23198-23208
<a href="https://doi.org/10.1039/C9CP04100A" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_ZnPc_few_layer_graphene" target="_blank" rel="nofollow">[technical details]</a>
</li>
<li style="text-align: justify;">
Smith, B.; Akimov, A. V.*
"A comparative analysis of surface hopping acceptance and decoherence algorithms within the neglect of back-reaction approximation"
<i>J. Chem. Phys.</i> <b>2019</b> 151, 124107
<a href="https://doi.org/10.1063/1.5122770" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_NBRA_workflow" target="_blank" rel="nofollow">[technical details]</a>
</li>
<li style="text-align: justify;">
Mofidi, S.M; Pishkenari, H. N.; Ejtehadi, M. R.; Akimov, A. V.*
"Role of Graphene Surface Ripples and Thermal Vibrations in Molecular Dynamics of C<sub>60</sub>"
<i>J. Phys. Chem. C</i> <b>2019</b> 123, 20026-20036
<a href="https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b03947" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_C60_graphene_ripple" target="_blank" rel="nofollow">[technical details]</a>
</li>
<li style="text-align: justify;">
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"
<i>J. Phys. Chem. C</i> <b>2018</b> 122, 25606-25616
<a href="https://doi.org/10.1021/acs.jpcc.8b06425" target="_blank" rel="nofollow">link</a> 
</li>
<li style="text-align: justify;">
[Invited paper for a special issue: "Emerging Leaders"] Pradhan, E.; Sato, K.; Akimov, A. V.*
"Non-Adiabatic Molecular Dynamics with delta-SCF Excited States"
<i>J. Phys.: Condens. Matter.</i> <b>2018</b> 30, 484002
<a href="https://doi.org/10.1088/1361-648X/aae864" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_Libra-QE" target="_blank" rel="nofollow">[technical details]</a>
</li>
<li style="text-align: justify;">
Akimov, A. V.* "A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics"
<i>J. Phys. Chem. Lett.</i> <b>2018</b> 9, 6096-6102
<a href="https://doi.org/10.1021/acs.jpclett.8b02826" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_Ehrenfest_phase_corrections" target="_blank" rel="nofollow">[technical details]</a>
</li>
<li style="text-align: justify;">
Sato, K.; Pradhan, E.; Asahi, R.; Akimov, A. V.* "Charge transfer dynamics at the boron subphthalocyanine
chloride/C<sub>60</sub> interface: non-adiabatic dynamics study with Libra-X"
<i>Phys. Chem. Chem. Phys.</i> <b>2018</b> 20, 25275-25294
<a href="https://doi.org/10.1039/C8CP03841D" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_Libra-GAMESS" target="_blank" rel="nofollow">[technical details]</a>
</li>
<li style="text-align: justify;">
Li, W.; Zhou, L.; Prezhdo, O. V.*; Akimov, A. V.*
"Spin-Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites"
<i>ACS Energy Lett.</i> <b>2018</b> 3, 2159-2166
<a href="https://doi.org/10.1021/acsenergylett.8b01226" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_SOC_perovskite_intraband_relaxation" target="_blank" rel="nofollow">[technical details]</a>
</li>
<li style="text-align: justify;">
Smith, B. A.; Akimov, A. V.* "Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects"
<i>J. Chem. Phys.</i> <b>2018</b> 148, 144106
<a href="https://doi.org/10.1063/1.5022573" target="_blank" rel="nofollow">link</a> 
<a href="https://github.com/AkimovLab/Project_ETHD" target="_blank" rel="nofollow">[technical details]</a>
</li>
<li style="text-align: justify;">
Nijamudheen, A.; Akimov, A. V.* "Criticality of Symmetry in Rational Design of Chalcogenide Perovskites"
<i>J. Phys. Chem. Lett. </i> <b>2018</b> 9, 248-257
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b02589" target="_new" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Nijamudheen, A.; Akimov, A. V.*
"Quantum Dynamics Effects in Photocatalysis" Visible-Light-Active Photocatalysis: Nanostructured Catalyst Design, Mechanisms, and Applications.
<i>Wiley-VCH Verlag Gmbh & Co. KGaA, Germany </i> <b>2018</b> (Book Chapter)
<a href="https://doi.org/10.1002/9783527808175.ch19" target="_new" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Akimov, A. V.*
"Stochastic and Quasi-Stochastic Hamiltonians for Long-Time Nonadiabatic Molecular Dynamics"
<i>J. Phys. Chem. Lett. </i> <b>2017</b> 8, 5190-5195
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b02185" target="_new" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
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"
<i>J. Phys. Chem. Lett. </i> <b>2017</b> 8, 4439-4445
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b01732" target="_new" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Nijamudheen, A.; Akimov, A. V.*
"Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO2 and GeR/TiO2 (R = H, Me) as Promising Photocatalysts"
<i>J. Phys. Chem. C </i> <b>2017</b> 121, 6520-6532
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b00545" target="_new" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Akimov, A. V.* "Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals"
<i>J. Chem. Theory Comput. </i> <b>2016</b> 12, 5719-5736
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00955" target="_new" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Senanayake, R. D.; Akimov, A. V.; Aikens, C. M.*
"Theoretical Investigation of Electron and Nuclear Dynamics in the[Au<sub>25</sub>(SH)<sub>18</sub>]<sup>-1</sup> Thiolate-Protected Gold Nanocluster"
<i>J. Phys. Chem. C. </i> <b>2016</b> 121, 10653-10662
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b09731" target="_new" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Pradhan, E.; Magyar, R.; Akimov, A. V.*
"Scaling relationships for nonadiabatic energy relaxation times in warm dense matter: toward understanding the equation of state"
<i>Phys. Chem. Chem. Phys. </i> <b>2016</b> 18, 32466-32476
<a href="https://doi.org/10.1039/C6CP06827H" target="_new" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Lin, Y.; Akimov, A. V.*
"Dependence of Nonadiabatic Couplings with Kohn–Sham Orbitals on the Choice of Density Functional: Pure vs Hybrid"
<i>J. Phys. Chem. A. </i> <b>2016</b> 120, 9028-9041
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b09660" target="_new" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Wang, L.*; Akimov, A. V.; Prezhdo, O. V.*
"Recent Progress in Surface Hopping: 2011-2015"
<i>J. Phys. Chem. Lett. </i> <b>2016</b> 7, 2100-2112
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.6b00710" target="_new" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Akimov, A. V.*
"Libra: An open-Source “methodology discovery” library for quantum and classical dynamics simulations"
<i>J. Comput. Chem. </i> <b>2016</b> 37, 1626-1649
<a href="http://onlinelibrary.wiley.com/doi/10.1002/jcc.24367" target="_new" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
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"
<i>J. Chem. Theory Comput.</i> <b>2016</b> 12, 1436-1448
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b01231" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
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"
<i>J. Chem. Phys. Lett.</i> <b>2016</b> 7, 653-659
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.6b00001" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
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"
<i>Phys. Chem. Chem. Phys.</i> <b>2016</b> 18, 5219-5231
<a href="https://doi.org/10.1039/C5CP06603D" target="_blank" rel="nofollow">link</a>
</li>
</ol>
<br><br>
<h2><b>Publications of Dr. Akimov prior to his appointment at UB</b></h2><br>
<ol reversed="yes">
<li style="text-align: justify;">
Jinnouchi, R.; <b>Akimov, A. V.</b>; Shirai, S.; Asahi, R.; Prezhdo, O. V.
"Upward Shift in Conduction Band of Ta<sub>2</sub>O<sub>5</sub> due to Surface Dipoles Induced by N-doping"
<i>J. Phys. Chem. C</i> <b>2015</b>, 119, 26925-26936
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b06932" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov, A. V.</b>; 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"
<i>ACS Symposium Series</i> <b>2015</b>, 1196, 189-200
<a href="https://pubs.acs.org/doi/abs/10.1021/bk-2015-1196.ch009" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov, A. V.</b>; Asahi, R.; Jinnouchi, R.; Prezhdo, O. V.
“What Makes the Photocatalytic CO<sub>2</sub> Reduction on N-Doped Ta<sub>2</sub>O<sub>5</sub> Efficient: Insights from Nonadiabatic Molecular Dynamics”
<i>J. Am. Chem. Soc.</i> <b>2015</b>, 137, 11517-11525
<a href="http://pubs.acs.org/doi/abs/10.1021/jacs.5b07454" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov, A. V.</b>; Trivedi, D.; Wang, L.; Prezhdo, O. V.
“Analysis of the Trajectory Surface Hopping Method from the Markov State Model Perspective”
<i>J. Phys. Soc. Jpn.</i> <b>2015</b>, 84, 094002
<a href="http://journals.jps.jp/doi/abs/10.7566/JPSJ.84.094002" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov, A. V.</b>; Prezhdo, O. V.
Encyclopedia of Nanotechnology, “Theory of Nonadiabatic Electron Dynamics in Nanomaterials”
Springer <b>2015</b>, pp 1-20
<a href="https://doi.org/10.1007/978-94-007-6178-0_100932-1" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov, A. V.</b>; Prezhdo, O. V.
"Theory of solar energy materials"
<i>J. Phys.: Condens. Matter</i> <b>2015</b>, 27, 130301 (Editorial for a special issue)
<a href="http://dx.doi.org/10.1088/0953-8984/27/13/130301" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov, A. V.</b>; Prezhdo, O. V.
"Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field"
<i>Chem. Rev.</i> <b>2015</b>, 115, 5797-5890
<a href="http://pubs.acs.org/doi/abs/10.1021/cr500524c" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov, A. V.</b>; Jinnouchi R.; Asahi, R.; Prezhdo, O. V.
“Theoretical insights into the impact of Ru catalyst anchors on the efficiency of photocatalytic CO<sub>2</sub> reduction on Ta<sub>2</sub>O<sub>5</sub>”,
<i>J. Phys. Chem. B</i> <b>2014</b>, 119, 7186-7197
<a href="http://pubs.acs.org/doi/abs/10.1021/jp5080658" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov, A. V.</b>; Prezhdo, O. V.
"Analysis of self-consistent Extended Hückel theory (SC-EHT): A new look at the old method"
<i>J. Math. Chem. </i><b>2015</b>, 53, 528
<a href="http://link.springer.com/article/10.1007/s10910-014-0433-y" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov, A. V.</b>; Prezhdo, O. V.
"Second-Quantized Surface Hopping"
<i>Phys. Rev. Lett.</i> <b>2014</b>, 113, 153003
<a href="http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.153003" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov, A. V.</b>; Long, R.; Prezhdo, O. V.
"Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics"
<i>J. Chem. Phys.</i> <b>2014</b>, 140, 194107
<a href="http://scitation.aip.org/content/aip/journal/jcp/140/19/10.1063/1.4875702" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov A. V.</b>; Prezhdo O. V.
"Nonadiabatic dynamics of charge transfer and singlet fission at the pentacene/C<sub>60</sub> interface"
<i>J. Am. Chem. Soc.</i> <b>2014</b>, 136, 1599
<a href="http://pubs.acs.org/doi/abs/10.1021/ja411800n" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov A. V.</b>; Prezhdo O. V.;
"Advanced capabilities of the PYXAID program: Integration schemes, decoherence effects, multiexcitonic states, and field-matter interaction"
<i>J. Chem. Theory Comput.</i> <b>2014</b>, 10, 789
<a href="http://dx.doi.org/10.1021/ct400934c" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Trimithioti, M.; <b>Akimov A. V.</b>; Prezhdo O. V.; Hayes, S. C.
"Analysis of depolarization ratios of ClNO<sub>2</sub> dissolved in methanol"
<i>J. Chem. Phys.</i> <b>2014</b>, 140, 014301
<a href="http://dx.doi.org/10.1063/1.4854055" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov A. V.</b>; Prezhdo O. V.
"Persistent electronic coherence despite rapid loss of electron-nuclear correlation"
<i>J. Phys. Chem. Lett.</i> <b>2013</b>, 4, 3857
<a href="http://dx.doi.org/10.1021/jz402035z" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Wang L.; <b>Akimov A. V.</b>; Chen L.; Prezhdo O. V.
"Quantized Hamiltonian dynamics captures the low-temperature regime of charge transport in molecular crystals"
<i>J. Chem. Phys.</i> <b>2013</b>, 139, 174109
<a href="http://dx.doi.org/10.1063/1.4828863" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov A. V.</b>; Prezhdo O. V.
"The PYXAID program for non-adiabatic molecular dynamics in condensed matter systems"
<i>J. Comp. Theory Comput.</i> <b>2013</b>, 9, 4959
<a href="http://dx.doi.org/10.1021/ct400641n" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov A. V.</b>; 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"
<i>J. Am. Chem. Soc.</i> <b>2013</b>, 135, 8682
<a href="http://dx.doi.org/10.1021/ja4029395" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov A. V.</b>; Neukirch, A. J.; Prezhdo O. V.
"Theoretical insights into photoinduced charge transfer and catalysis at metal oxide surfaces"
<i>Chem. Rev.</i> <b>2013</b>, 113, 4496
<a href="http://dx.doi.org/10.1021/cr3004899" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov A. V.</b>; Mandal, D; Chernyak, V. Y.; Sinitsyn, N. A.
"Directed motion of periodically driven molecular motors: A graph-theoretical approach"
<i>J. Chem. Phys.</i> <b>2013</b>, 138, 024109
<a href="http://link.aip.org/link/doi/10.1063/1.4774270" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov A. V.</b>; Prezhdo O. V.
"Formulation of quantized Hamiltonian dynamics in terms of natural variables"
<i>J. Chem. Phys.</i> <b>2012</b>, 137, 224115
<a href="http://link.aip.org/link/doi/10.1063/1.4770224" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov A. V.</b>; Kolomeisky A. B.
"Unidirectional Rolling Motion of Nanocars Induced by Electric Field"
<i>J. Phys. Chem. C</i> <b>2012</b>, 116, 22595-22601
<a href="http://dx.doi.org/10.1021/jp306938b" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov A. V.</b>; Williams C.; Kolomeisky A. B.
"Charge Transfer and Chemisorption of Fullerene Molecules on Metal Surfaces: Application to Dynamics of Nanocars"
<i>J Phys. Chem. C</i> <b>2012</b>, 116, 13816-13826
<a href="http://dx.doi.org/10.1021/jp303549u" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov A. V.</b>;<b> </b>Sinitsyn N. A.
"Sensitivity field for non-autonomous molecular rotors"
<i>J. Chem. Phys.</i> <b>2011</b>, 135, 224104
<a href="http://link.aip.org/link/doi/10.1063/1.3667196" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov A. V.</b>; Kolomeisky A. B.
"Recursive Taylor series expansion method for rigid-body molecular dynamics"
<i>J. Chem. Theory Comput. </i><b>2011</b>, 7, 3062-3071
<a href="http://dx.doi.org/10.1021/ct200334e" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov A. V.</b>; Kolomeisky A. B.
"Molecular Dynamics Study of Crystalline Molecular Gyroscopes"
<i>J. Phys. Chem C</i> <b>2011, </b>115, 13584-13591
<a href="http://dx.doi.org/10.1021/jp201981v" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Sinitsyn, N. A.; <b>Akimov, A.</b>; Chernyak, V. Y.
"Supersymmetry and fluctuation relations for currents in closed networks"
<i>Phys. Rev. E</i> <b>2011</b>, 83, 021107
<a href="http://link.aps.org/doi/10.1103/PhysRevE.83.021107" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov, A. V.</b>; Kolomeisky, A. B.
"Dynamics of Single-Molecule on Surfaces that Depend on Symmetry, Interactions, and Molecular Sizes"
<i>J. Phys. Chem. C</i> <b>2011</b>, 115, 125-131
<a href="http://dx.doi.org/10.1021/jp108062p" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Konyukhov, S. S.; Kupchenko, I. V.; Moskovsky, A. A.; Nemukhin, A. V.; <b>Akimov</b>, <b>A. V.</b>; Kolomeisky, A. B.
"Rigid-Body Molecular Dynamics of Fullerene-Based Nanocars on Metallic Surfaces"
<i>J. Chem. Theory Comput.</i> <b>2010</b>, 6, 2581-2590
<a href="http://dx.doi.org/10.1021/ct100101y" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Tierney, H. L.; Baber, A. E.; Sykes, E. C. H.; <b>Akimov, A.</b>; Kolomeisky, A. B.
"Dynamics of Thioether Molecular Rotors: Effects of Surface Interactions and Chain Flexibility"
<i>J. Phys. Chem. C</i> <b>2009</b>, 113, 10913-10920
<a href="http://dx.doi.org/10.1021/jp9017844" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
<b>Akimov, A. V</b>.; Nemukhin, A. V.; Moskovsky, A. A.; Kolomeisky, A. B.; Tour, J. M.
"Molecular Dynamics of Surface-Moving Thermally Driven Nanocars"
<i> J. Chem. Theory. Comput.</i> <b>2008</b>, 4, 652
<a href="http://dx.doi.org/10.1021/ct7002594" target="_blank" rel="nofollow">link</a>
</li>
<li style="text-align: justify;">
Moskovskii, A. A.; Kaliman, I. A.; <b>Akimov, A. V</b>.; 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"
<i>Moscow University Chemistry Bulletin</i> <b>2007</b>, 62, 177-179
<a href="https://link.springer.com/article/10.3103/S0027131407040013" target="_blank" rel="nofollow">link</a>
</li>
</ol>
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