| Nonadiabatic Dynamics in Si and CdSe Nanoclusters: Many-Body vs Single-Particle Treatment of Excited States B Smith, M Shakiba, A Akimov Journal of Chemical Theory and Computation, 2021 | 29 | 2021 |
| Effect of activated pozzolan with Ca (OH) 2 and nano-SiO2 on microstructure and hydration of high-volume natural pozzolan paste M Shakiba, P Rahgozar, AR Elahi, R Rahgozar Civ. Eng. J 4 (10), 2437-2449, 2018 | 25 | 2018 |
| Crystal Symmetry and Static Electron Correlation Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites B Smith, M Shakiba, A Akimov Journal of Physical Chemistry Letters, 2021 | 20 | 2021 |
| Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids M Shakiba, E Stippell, W Li, A Akimov Journal of Chemical Theory and Computation, 2022 | 18 | 2022 |
| Libra: A modular software library for quantum nonadiabatic dynamics M Shakiba, B Smith, W Li, M Dutra, A Jain, X Sun, S Garashchuk, ... Software Impacts, 2022 | 17 | 2022 |
| Dependence of Electron–Hole Recombination Rates on Charge Carrier Concentration: A Case Study of Nonadiabatic Molecular Dynamics in Graphitic Carbon Nitride Monolayers M Shakiba, A Akimov Journal of Physical Chemistry C, 2023 | 11 | 2023 |
| Machine-Learned Kohn–Sham Hamiltonian Mapping for Nonadiabatic Molecular Dynamics M Shakiba, A Akimov Journal of Chemical Theory and Computation, 2024 | 8 | 2024 |
| Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics M Shakiba, A Akimov Theoretical Chemistry Accounts, 2023 | 8 | 2023 |
| State-of-the-art predictive modeling of hydroxyapatite nanocrystallite size: a hybrid density functional theory and artificial neural networks M Shakiba, GR Khayati, M Zeraati Journal of Sol-Gel Science and Technology, 2019 | 6 | 2019 |
| The role of alkane chain in primary amine capped CdSe and CdS quantum dots from first-principles M Shakiba, A Irannejad, S Sharafi Nanotechnology, 2021 | 5 | 2021 |
| Excitons in Hematite Fe2O3: Short-Time Dynamics from TD-DFT and Non-Adiabatic Dynamics Theories L Rassouli, M Shakiba, A Akimov, X Ma, M Dupuis The Journal of Physical Chemistry C, 2024 | 1 | 2024 |
| Hydration Accelerates Radiative and Nonradiative Recombination in Small TiO2 Nanoclusters M Recio-Poo, M Shakiba, F Illas, S Bromley, A Akimov, A Morales-García | | 2025 |
| Machine Learning Mapping Approach for Computing Spin Relaxation Dynamics M Shakiba, A Philips, J Autschbach, A Akimov The Journal of Physical Chemistry Letters, 2024 | | 2024 |
Alexey V AkimovAssociate Professor, University at Buffalo, SUNYAdresse e-mail validée de buffalo.edu