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Collaborations and top research areas from the last five years
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Corrosion resistance investigation of Cronidur30 high-nitrogen martensitic stainless steel by quasi-in-situ SKPFM and DFT calculation
Fu, X., Ji, Y., Liu, C., Qin, W., Wang, C., Cao, W., Dey, P., Cheng, X., Liang, J. & Dong, C., 2026, In: Journal of Materials Research and Technology. 41, p. 5474-5488 15 p.Research output: Contribution to journal › Article › Scientific › peer-review
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From O adsorption to Fe oxide growth: Benchmarking reactive force fields and universal machine learning interatomic potentials against DFT for BCC Fe surface oxidation
Wei, Z., Shuang, F. & Dey, P., 2026, In: Surface and Coatings Technology. 521, 15 p., 133092.Research output: Contribution to journal › Article › Scientific › peer-review
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Heterogeneous ensemble enables a universal uncertainty metric for atomistic foundation models
Liu, K., Wei, Z., Gao, W., Dey, P., Sluiter, M. H. F. & Shuang, F., 2026, In: npj Computational Materials. 12, 1, 12 p., 34.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile2 Link opens in a new tab Citations (Scopus)1 Downloads (Pure) -
Model accuracy and data heterogeneity shape uncertainty quantification in machine learning interatomic potentials
Shuang, F. S., Wei, Z., Liu, K., Gao, W. & Dey, P., 2026, In: Machine Learning: Science and Technology. 7, 2, 16 p., 025002.Research output: Contribution to journal › Article › Scientific › peer-review
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Revealing hydrogen dynamics and embrittlement resistance in Cu-modified Al-Sc alloys using machine learning potential
Ji, Y., Fu, X., Dey, P. & Dong, C., 2026, In: Materials Letters. 409, 4 p., 140170.Research output: Contribution to journal › Article › Scientific › peer-review
2 Link opens in a new tab Citations (Scopus)
Datasets
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Sample simulation files underlying the publication: Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property
Blazquez, S. (Creator), Abascal, J. L. F. (Creator), Lagerweij, J. (Creator), Habibi, P. (Creator), Dey, P. (Creator), Vlugt, T. (Creator), Moultos, O. (Creator) & Vega, C. (Creator), TU Delft - 4TU.ResearchData, 24 Aug 2023
DOI: 10.4121/B9260A5E-8A11-4EFD-822A-E244E0F7798B
Dataset/Software: Dataset
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Sample simulation files for "Interfacial Tensions, Solubilities, and Transport Properties of the H₂/H₂O/NaCl System: A Molecular Simulation Study"
van Rooijen, W. A. (Creator), Habibi, P. (Creator), Dey, P. (Creator), Vlugt, T. (Creator), Hajibeygi, H. (Creator) & Moultos, O. (Creator), TU Delft - 4TU.ResearchData, 8 Mar 2023
DOI: 10.4121/22211650
Dataset/Software: Dataset
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Sample simulation files for "Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields"
Habibi, P. (Creator), Polat, H. M. (Creator), Blazquez, S. (Creator), Vega, C. (Creator), Dey, P. (Creator), Vlugt, T. (Creator) & Moultos, O. (Creator), TU Delft - 4TU.ResearchData, 25 Apr 2024
DOI: 10.4121/00da62fc-9204-435c-a627-1ba2bde58bc1
Dataset/Software: Dataset
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Sample simulation files for "Hydrogen Dissociation in Li-Decorated 2D Boron-Hydride and Borophene: An Ab-Initio Study"
Habibi, P. (Creator), Vlugt, T. (Creator), Moultos, O. (Creator) & Dey, P. (Creator), TU Delft - 4TU.ResearchData, 22 Mar 2022
DOI: 10.4121/19391960
Dataset/Software: Dataset
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Sample simulation files for "Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study"
Habibi, P. (Creator), Vlugt, T. (Creator), Dey, P. (Creator) & Moultos, O. (Creator), TU Delft - 4TU.ResearchData, 8 Aug 2024
DOI: 10.4121/79ef09f1-b5c4-45ff-8bc7-648426be6e7b
Dataset/Software: Dataset