| Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model A Alibakhshi, B Hartke Nature Communications 12 (1), 1-7, 2021 | 81 | 2021 |
| Strategies to develop robust neural network models: Prediction of flash point as a case study A Alibakshi Analytica chimica acta 1026, 69-76, 2018 | 58 | 2018 |
| Enthalpy of vaporization, its temperature dependence and correlation with surface tension: a theoretical approach A Alibakhshi Fluid Phase Equilibria 432, 62-69, 2017 | 33 | 2017 |
| A comparative study of molecular dynamics simulation methods for evaluation of the thermal conductivity and phonon transport in Si nanowires A Soleimani, H Araghi, Z Zabihi, A Alibakhshi Computational Materials Science 142, 346-354, 2018 | 29 | 2018 |
| Prediction of flash points of pure organic compounds: Evaluation of the DIPPR database A Alibakhshi, H Mirshahvalad, S Alibakhshi Process Safety and Environmental Protection 105, 127-133, 2017 | 23 | 2017 |
| A modified group contribution method for accurate prediction of flash points of pure organic compounds A Alibakhshi, H Mirshahvalad, S Alibakhshi Industrial & Engineering Chemistry Research 54 (44), 11230-11235, 2015 | 20 | 2015 |
| Implicitly perturbed Hamiltonian as a class of versatile and general-purpose molecular representations for machine learning A Alibakhshi, B Hartke Nature Communications 13 (1), 1-10, 2022 | 10 | 2022 |
| Accurate evaluation of combustion enthalpy by ab-intio computations A Alibakhshi, LV Schäfer Scientific Reports 12 (1), 1-7, 2022 | 9 | 2022 |
| Dependence of Vaporization Enthalpy on Molecular Surfaces and Temperature: Thermodynamically Effective Molecular Surfaces A Alibakhshi, B Hartke Physical Review Letters 129 (20), 206001, 2022 | 5 | 2022 |
| Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces A Alibakhshi, LV Schäfer Nature Communications 15 (1), 6086, 2024 | 4 | 2024 |
| On the Theoretical Quantification of Radii of Atoms in Molecules A Alibakhshi, LV Schäfer The Journal of Physical Chemistry A, 2024 | 3 | 2024 |
| Comparison of Implicit and Explicit Solvent Approaches in Ab Initio Evaluation of Thermochemistry in Solution: Application in Studying Boron Isotope Fractionation in Water A Alibakhshi, J Steffen, C Pinilla, B Hartke Journal of Physical Chemistry A, 2023 | 3 | 2023 |
| Theoretical Evaluation of Radii of Atoms in Molecules and their Dependence on Atomic Partial Charge A Alibakhshi, LV Schäfer | 2 | 2024 |
| Bridging the Early Science Gap with Artificial Intelligence: Evaluating Large Language Models as Tools for Early Childhood Science Education A Bush, A Alibakhshi arXiv preprint arXiv:2501.01192, 2025 | | 2025 |
| Hydrogen diffusion on Ni (100): A combined machine-learning, ring polymer molecular dynamics, and kinetic Monte Carlo study J Steffen, A Alibakhshi The Journal of Chemical Physics 161 (18), 2024 | | 2024 |
| Reconciling Experiment with Quantum Chemical Calculations: Electron Iso-Density Surfaces Represent Atomic and Molecular Surfaces A Alibakhshi, LV Schäfer | | 2024 |
| Developing Advanced Theoretical Methods for Enhanced Study of Thermochemistry A Alibakhshi https://macau.uni-kiel.de/receive/macau_mods_00005196?lang=en, 2021 | | 2021 |
