Skip to main content
Research
  1. Queen Mary University of London
  2. Research
  3. Publications

Publications: DR Amin Alibakhshi

Back to Search
Bush A, Alibakhshi A ( 2025 ) . Bridging the Early Science Gap with Artificial Intelligence . Conference: Proceedings of the Extended Abstracts of the CHI Conference on Human Factors in Computing Systems1 - 6 .
Bush A, Alibakhshi A ( 2025 ) . Bridging the Early Science Gap with Artificial Intelligence: Evaluating Large Language Models as Tools for Early Childhood Science Education .
Steffen J, Alibakhshi A ( 2024 ) . Hydrogen diffusion on Ni(100): A combined machine-learning, ring polymer molecular dynamics, and kinetic Monte Carlo study . The Journal of Chemical Physics vol. 161 , ( 18 )
Alibakhshi A, Schäfer LV ( 2024 ) . On the Theoretical Quantification of Radii of Atoms in Molecules . The Journal of Physical Chemistry A vol. 128 , ( 32 ) 6819 - 6823 .
Alibakhshi A, Schäfer LV ( 2024 ) . Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces . Nature Communications vol. 15 , ( 1 )
Alibakhshi A, Steffen J, Pinilla C, Hartke B ( 2023 ) . Comparison of Implicit and Explicit Solvent Approaches in Ab Initio Evaluation of Thermochemistry in Solution: Application in Studying Boron Isotope Fractionation in Water . The Journal of Physical Chemistry A vol. 127 , ( 11 ) 2503 - 2510 .
Alibakhshi A, Hartke B ( 2022 ) . Dependence of Vaporization Enthalpy on Molecular Surfaces and Temperature: Thermodynamically Effective Molecular Surfaces . Physical Review Letters vol. 129 , ( 20 )
Alibakhshi A, Schäfer LV ( 2022 ) . Accurate evaluation of combustion enthalpy by ab-initio computations . Scientific Reports vol. 12 , ( 1 )
Alibakhshi A, Hartke B ( 2022 ) . Implicitly perturbed Hamiltonian as a class of versatile and general-purpose molecular representations for machine learning . Nature Communications vol. 13 , ( 1 )
Alibakhshi A, Hartke B ( 2021 ) . Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model . Nature Communications vol. 12 , ( 1 )
Alibakhshi A, Hartke B ( 2021 ) . Evaluation of the Temperature Dependence of Vaporization Enthalpy and its Correlation with Surface Tension by Machine Learning and Predictive Correlations .
Alibakhshi A, Hartke B ( 2021 ) . Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model .
Alibakshi A ( 2018 ) . Strategies to develop robust neural network models: Prediction of flash point as a case study . Analytica Chimica Acta vol. 1026 , 69 - 76 .
Soleimani A, Araghi H, Zabihi Z, Alibakhshi A ( 2018 ) . A comparative study of molecular dynamics simulation methods for evaluation of the thermal conductivity and phonon transport in Si nanowires . Computational Materials Science vol. 142 , 346 - 354 .
Alibakhshi A ( 2017 ) . Enthalpy of vaporization, its temperature dependence and correlation with surface tension: A theoretical approach . Fluid Phase Equilibria vol. 432 , 62 - 69 .
Alibakhshi A, Mirshahvalad H, Alibakhshi S ( 2017 ) . Prediction of flash points of pure organic compounds: Evaluation of the DIPPR database . Process Safety and Environmental Protection vol. 105 , 127 - 133 .
Alibakhshi A, Mirshahvalad H, Alibakhshi S ( 2016 ) . Correction to “A Modified Group Contribution Method for Accurate Prediction of Flash Points of Pure Organic Compounds” . Industrial & Engineering Chemistry Research vol. 55 , ( 14 ) 4099 - 4099 .
Alibakhshi A, Mirshahvalad H, Alibakhshi S ( 2016 ) . Correction to “A Modified Group Contribution Method for Accurate Prediction of Flash Points of Pure Organic Compounds” . Industrial & Engineering Chemistry Research vol. 55 , ( 8 ) 2504 - 2504 .
Alibakhshi A, Mirshahvalad H, Alibakhshi S ( 2015 ) . A Modified Group Contribution Method for Accurate Prediction of Flash Points of Pure Organic Compounds . Industrial & Engineering Chemistry Research vol. 54 , ( 44 ) 11230 - 11235 .
Alibakhshi A, Mirshahvalad H, Alibakhshi S ( 2014 ) . Investigating the Mechanism of Effect of Carbon Nanotubes on Flame Spread Over Liquid Fuels . Fire Technology vol. 51 , ( 4 ) 759 - 770 .
Alibakhshi A, Hartke B . Evaluation of the Temperature Dependence of Vaporization Enthalpy and its Correlation with Surface Tension by Machine Learning and Predictive Correlations .
Alibakhshi A . High precision evaluation of the combustion enthalpy by ab-intio computations .
Alibakhshi A, Steffen J . Hydrogen diffusion on Ni(100): A Combined Machine-Learning, Ring Polymer Molecular Dynamics, and Kinetic Monte Carlo Study .
Alibakhshi A, Hartke B . Implicitly perturbed Hamiltonian: a class of versatile and general-purpose molecular representations for machine leaning .
Alibakhshi A, Hartke B . Implicitly perturbed Hamiltonian: a class of versatile and general-purpose molecular representations for machine learning .
Alibakhshi A, Hartke B . Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model .
Alibakhshi A . On the Relativistic Nature of Light: From the Relativistic Interpretation of Planck’s Equation to Theoretical Estimation of Photon’s Intrinsic Properties .
Alibakhshi A, Schäfer LV . Reconciling Experiment with Quantum Chemical Calculations: Electron Iso-Density Surfaces Represent Atomic and Molecular Surfaces .
Alibakhshi A, Schäfer LV . Theoretical Evaluation of Radii of Atoms in Molecules and their Dependence on Atomic Partial Charge .
Alibakhshi A, Hartke B, Steffen J, Pinilla C . Theoretical evaluation of equilibrium constant for boron isotopes exchange between boric acid and borate in pure and saline water .
Alibakhshi A, Schäfer LV . Thermodynamically Consistent Atomic Radii of Main Group Elements .
Alibakhshi A, hartke B . Thermodynamically effective molecular surfaces for more efficient study of condensed-phase thermodynamics .
Back to Search