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  {
    "title": "A budget-dependent crossover between coverage-and response-based training-set selection for machine-learned interatomic potentials",
    "year": "2026",
    "journal": "arXiv preprint arXiv:2609.05877",
    "doi": null,
    "url": null,
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
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      "0000-0002-7013-6670"
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  {
    "title": "A strategic roadmap for an atomistic machine-learning ecosystem",
    "year": "2026",
    "journal": "arXiv preprint arxiv: 2609.39090",
    "doi": null,
    "url": "https://arxiv.org/abs/2609.39090",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
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  },
  {
    "title": "An Efficient On-the-Fly Nonadiabatic Coupling Framework Integrated into CP2K",
    "year": "2026",
    "journal": "The Journal of Physical Chemistry Letters",
    "doi": null,
    "url": null,
    "type": "journal-article",
    "authors": [
      "Junwen Yin"
    ],
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      "0000-0001-7374-9352"
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  {
    "title": "Automatic generation of input files with optimised k-point meshes for Quantum ESPRESSO self-consistent field single-point total energy calculations",
    "year": "2026",
    "journal": "Digital Discovery",
    "doi": "10.1039/d5dd00565e",
    "url": "https://doi.org/10.1039/d5dd00565e",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena",
      "Junwen Yin"
    ],
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      "0000-0002-7013-6670",
      "0000-0001-7374-9352"
    ]
  },
  {
    "title": "Bond, orbital and spin order in d4/d6/d7 perovskite oxides: successes and limitations of foundation interatomic potentials",
    "year": "2026",
    "journal": "arxiv.org/abs/2607.08351",
    "doi": null,
    "url": "https://arxiv.org/abs/2607.08351",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
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      "0000-0002-7013-6670"
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  },
  {
    "title": "Data-driven Design of Metal-Organic Frameworks with Tunable Negative Thermal Expansion",
    "year": "2026",
    "journal": "arXiv preprint arXiv:2607.18594",
    "doi": null,
    "url": "https://arxiv.org/abs/2607.18594",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
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      "0000-0002-7013-6670"
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  },
  {
    "title": "DL_POLY 5: Calculation of system properties on the fly for very large systems via massive parallelism",
    "year": "2026",
    "journal": "COMPUTER PHYSICS COMMUNICATIONS",
    "doi": null,
    "url": "https://www.webofscience.com/wos/woscc/full-record/WOS:001724640900001",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
    "orcids": [
      "0000-0002-7013-6670"
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  },
  {
    "title": "Fine-tuning MLIP foundation models: strategies for accuracy and transferability",
    "year": "2026",
    "journal": "arXiv preprint arXiv:2606.12704",
    "doi": null,
    "url": null,
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
    "orcids": [
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  },
  {
    "title": "Functionalized MOFs for Subnanometric Control of Pd Speciation for Selective Hydrogenation of Butadiene",
    "year": "2026",
    "journal": "ACS Applied Nano Materials",
    "doi": "10.1021/acsanm.6c00899",
    "url": "https://doi.org/10.1021/acsanm.6c00899",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
    "orcids": [
      "0000-0002-7013-6670"
    ]
  },
  {
    "title": "High-Pressure Inelastic Neutron Spectroscopy: Experimental Validation of Machine-Learned Interatomic Potential Energy Landscapes",
    "year": "2026",
    "journal": "The Journal of Physical Chemistry Letters",
    "doi": "10.1021/acs.jpclett.6c00720",
    "url": "https://doi.org/10.1021/acs.jpclett.6c00720",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
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      "0000-0002-7013-6670"
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  },
  {
    "title": "Identify the switching of VO 3 and VO 4 and its effect on ferroelectric hafnia",
    "year": "2026",
    "journal": "Physical Review B",
    "doi": "10.1103/2j8c-3z3h",
    "url": "https://doi.org/10.1103/2j8c-3z3h",
    "type": "journal-article",
    "authors": [
      "Junwen Yin"
    ],
    "orcids": [
      "0000-0001-7374-9352"
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  },
  {
    "title": "MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry",
    "year": "2026",
    "journal": null,
    "doi": "10.48550/arxiv.2602.19411",
    "url": "https://doi.org/10.48550/arxiv.2602.19411",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena",
      "Elliott Kasoar"
    ],
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      "0000-0002-7013-6670",
      "0009-0005-2015-9478"
    ]
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  {
    "title": "Opposite impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles",
    "year": "2026",
    "journal": "Physical Review B",
    "doi": "10.1103/yk57-bt6t",
    "url": "https://doi.org/10.1103/yk57-bt6t",
    "type": "journal-article",
    "authors": [
      "Junwen Yin"
    ],
    "orcids": [
      "0000-0001-7374-9352"
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  },
  {
    "title": "Scalar-pathway fidelity improves physical accuracy in short-range equivariant interatomic potentials",
    "year": "2026",
    "journal": "arXiv preprint arXiv:2606.15892",
    "doi": null,
    "url": null,
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
    "orcids": [
      "0000-0002-7013-6670"
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  },
  {
    "title": "Scientific applications of quantum computing: challenges and opportunities",
    "year": "2026",
    "journal": "arXiv preprint arXiv:2608.16568",
    "doi": null,
    "url": null,
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
    "orcids": [
      "0000-0002-7013-6670"
    ]
  },
  {
    "title": "uMOF: A Universal Database, Benchmark, and Machine Learning Interatomic Potentials for Metal-Organic Frameworks",
    "year": "2026",
    "journal": "arXiv preprint arXiv:2608.28100",
    "doi": null,
    "url": null,
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
    "orcids": [
      "0000-0002-7013-6670"
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  },
  {
    "title": "A foundation model for atomistic materials chemistry",
    "year": "2025",
    "journal": "The Journal of Chemical Physics",
    "doi": "10.1063/5.0297006",
    "url": "https://doi.org/10.1063/5.0297006",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
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  {
    "title": "Cross Learning between Electronic Structure Theories for Unifying Molecular, Surface, and Inorganic Crystal Foundation Force Fields",
    "year": "2025",
    "journal": null,
    "doi": "10.48550/arxiv.2510.25380",
    "url": "https://doi.org/10.48550/arxiv.2510.25380",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena",
      "Elliott Kasoar"
    ],
    "orcids": [
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      "0009-0005-2015-9478"
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  {
    "title": "Equilibrium isotope fractionation in carbonate minerals: Role of Mg-Ca distribution and thermal effects",
    "year": "2025",
    "journal": "Geochimica et Cosmochimica Acta",
    "doi": "10.1016/j.gca.2025.01.031",
    "url": "https://doi.org/10.1016/j.gca.2025.01.031",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
    "orcids": [
      "0000-0002-7013-6670"
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  {
    "title": "FTorch - lowering the technical barrier of incorporating ML into Fortran models",
    "year": "2025",
    "journal": null,
    "doi": "10.5194/egusphere-egu24-17852",
    "url": "https://doi.org/10.5194/egusphere-egu24-17852",
    "type": "preprint",
    "authors": [
      "Elliott Kasoar"
    ],
    "orcids": [
      "0009-0005-2015-9478"
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  {
    "title": "FTorch: a library for coupling PyTorch models to Fortran",
    "year": "2025",
    "journal": "Journal of Open Source Software",
    "doi": "10.21105/joss.07602",
    "url": "https://doi.org/10.21105/joss.07602",
    "type": "journal-article",
    "authors": [
      "Elliott Kasoar"
    ],
    "orcids": [
      "0009-0005-2015-9478"
    ]
  },
  {
    "title": "Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr 3 perovskite",
    "year": "2025",
    "journal": "Physical Review B",
    "doi": "10.1103/yssy-5t2v",
    "url": "https://doi.org/10.1103/yssy-5t2v",
    "type": "journal-article",
    "authors": [
      "Junwen Yin"
    ],
    "orcids": [
      "0000-0001-7374-9352"
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  },
  {
    "title": "Machine learned potential for high-throughput phonon calculations of metal—organic frameworks",
    "year": "2025",
    "journal": "Npj Computational Materials",
    "doi": "10.1038/s41524-025-01611-8",
    "url": "https://doi.org/10.1038/s41524-025-01611-8",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
    "orcids": [
      "0000-0002-7013-6670"
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  },
  {
    "title": "Modelling silica using MACE-MP machine learnt interatomic potentials",
    "year": "2025",
    "journal": "Physical Chemistry Chemical Physics Pccp",
    "doi": "10.1039/d5cp01882j",
    "url": "https://doi.org/10.1039/d5cp01882j",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
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  },
  {
    "title": "Thermal Conductivity and Thermal Diffusivity of Molten Salts: Insights from Molecular Dynamics Simulations and Fundamental Bounds",
    "year": "2025",
    "journal": "The Journal of Physical Chemistry B",
    "doi": "10.1021/acs.jpcb.4c07565",
    "url": "https://doi.org/10.1021/acs.jpcb.4c07565",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
    "orcids": [
      "0000-0002-7013-6670"
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  {
    "title": "Thermodynamics and transport in molten chloride salts and their mixtures",
    "year": "2025",
    "journal": "Physical Chemistry Chemical Physics",
    "doi": "10.48550/arxiv.2501.01971",
    "url": "https://doi.org/10.48550/arxiv.2501.01971",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
    "orcids": [
      "0000-0002-7013-6670"
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  {
    "title": "Tools and techniques for modular, portable (Machine Learning) parameterisations",
    "year": "2025",
    "journal": null,
    "doi": "10.5194/egusphere-egu24-18057",
    "url": "https://doi.org/10.5194/egusphere-egu24-18057",
    "type": "preprint",
    "authors": [
      "Elliott Kasoar"
    ],
    "orcids": [
      "0009-0005-2015-9478"
    ]
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  {
    "title": "Controlling nanocluster growth through nanoconfinement: the effect of the number and nature of metal-organic framework functionalities",
    "year": "2024",
    "journal": "Physical Chemistry Chemical Physics",
    "doi": "10.1039/d4cp02422b",
    "url": "https://doi.org/10.1039/d4cp02422b",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
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  {
    "title": "Performance of the MACE-MP-0 potential for calculating viscosity in LiF molten salt.",
    "year": "2024",
    "journal": "arXiv",
    "doi": "10.48550/arxiv.2410.23679",
    "url": "https://doi.org/10.48550/arxiv.2410.23679",
    "type": "other",
    "authors": [
      "Alin Marin Elena"
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  {
    "title": "Understanding noble gas incorporation in mantle minerals: an atomistic study",
    "year": "2024",
    "journal": "Scientific Reports",
    "doi": "10.1038/s41598-024-61963-x",
    "url": "https://doi.org/10.1038/s41598-024-61963-x",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
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    "title": "Viscosity bounds in liquids with different structure and bonding types",
    "year": "2024",
    "journal": "Arxiv",
    "doi": "10.1103/physrevb.109.094205",
    "url": "https://doi.org/10.1103/physrevb.109.094205",
    "type": "journal-article",
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  {
    "title": "Experimental and Modeling Studies of Local and Nanoscale para-Cresol Behavior: A Comparison of Classical Force Fields",
    "year": "2023",
    "journal": "Journal of Physical Chemistry A",
    "doi": "10.1021/acs.jpca.2c08022",
    "url": "https://doi.org/10.1021/acs.jpca.2c08022",
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    "authors": [
      "Alin Marin Elena"
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    "title": "Fast dynamics and high effective dimensionality of liquid fluidity",
    "year": "2023",
    "journal": "arXiv",
    "doi": "10.48550/arxiv.2304.11909",
    "url": "https://doi.org/10.48550/arxiv.2304.11909",
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    "title": "Interactive molecular dynamics in virtual reality for modelling materials and catalysts",
    "year": "2023",
    "journal": "Journal of Molecular Graphics and Modelling",
    "doi": "10.1016/j.jmgm.2023.108606",
    "url": "https://doi.org/10.1016/j.jmgm.2023.108606",
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    "authors": [
      "Alin Marin Elena"
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    "title": "Matter-antimatter rearrangements using the R-matrix method",
    "year": "2023",
    "journal": "Frontiers in Physics",
    "doi": "10.3389/fphy.2023.1187537",
    "url": "https://doi.org/10.3389/fphy.2023.1187537",
    "type": "journal-article",
    "authors": [
      "Elliott Kasoar"
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  {
    "title": "Tuning octahedral tilting by doping to prevent detrimental phase transition and extend carrier lifetime in organometallic perovskites",
    "year": "2023",
    "journal": "Journal of the American Chemical Society",
    "doi": "10.1021/jacs.2c13593",
    "url": "https://doi.org/10.1021/jacs.2c13593",
    "type": "journal-article",
    "authors": [
      "Junwen Yin"
    ],
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    "title": "Kinetic Monte Carlo modeling of oxide thin film growth",
    "year": "2022",
    "journal": "Journal of Chemical Physics",
    "doi": "10.1063/5.0089043",
    "url": "https://doi.org/10.1063/5.0089043",
    "type": "journal-article",
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      "Alin Marin Elena"
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  {
    "title": "Materials and Molecular Modeling at the Exascale",
    "year": "2022",
    "journal": "Computing in Science and Engineering",
    "doi": "10.1109/mcse.2022.3141328",
    "url": "https://doi.org/10.1109/mcse.2022.3141328",
    "type": "journal-article",
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      "Alin Marin Elena"
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  {
    "title": "The role of thermal fluctuations and vibrational entropy: A theoretical insight into the $δ$-to-$α$ transition of FAPbI3",
    "year": "2022",
    "journal": "The Journal of Physical Chemistry Letters",
    "doi": null,
    "url": null,
    "type": "journal-article",
    "authors": [
      "Junwen Yin"
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  {
    "title": "DL_POLY - A performance overview analysing, understanding and exploiting available HPC technology",
    "year": "2021",
    "journal": "Molecular Simulation",
    "doi": "10.1080/08927022.2019.1603380",
    "url": "https://doi.org/10.1080/08927022.2019.1603380",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
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  {
    "title": "Radiation damage effects in amorphous zirconolite",
    "year": "2021",
    "journal": "Journal of Nuclear Materials",
    "doi": "10.1016/j.jnucmat.2020.152654",
    "url": "https://doi.org/10.1016/j.jnucmat.2020.152654",
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    "authors": [
      "Alin Marin Elena"
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  {
    "title": "Radiation damage effects on Helium diffusion in zircon",
    "year": "2021",
    "journal": "arXiv",
    "doi": "10.48550/arxiv.2104.12599",
    "url": "https://doi.org/10.48550/arxiv.2104.12599",
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    "authors": [
      "Alin Marin Elena"
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  {
    "title": "Similar patterns of tropical precipitation and circulation changes under solar and greenhouse gas forcing",
    "year": "2021",
    "journal": "Environmental Research Letters",
    "doi": "10.1088/1748-9326/ac28b1",
    "url": "https://doi.org/10.1088/1748-9326/ac28b1",
    "type": "journal-article",
    "authors": [
      "Elliott Kasoar"
    ],
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  {
    "title": "Task-Based Parallelism with OpenMP: a case study with DL_POLY_4",
    "year": "2021",
    "journal": "Molecular Simulation",
    "doi": "10.1080/08927022.2019.1606424",
    "url": "https://doi.org/10.1080/08927022.2019.1606424",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
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  {
    "title": "Evolution of amorphous structure under irradiation: Zircon case study",
    "year": "2020",
    "journal": "Journal of Physics Condensed Matter",
    "doi": "10.1088/1361-648x/ab9f51",
    "url": "https://doi.org/10.1088/1361-648x/ab9f51",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
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  {
    "title": "Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble",
    "year": "2020",
    "journal": "Journal of Physical Chemistry A",
    "doi": "10.1021/acs.jpca.0c05461",
    "url": "https://doi.org/10.1021/acs.jpca.0c05461",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
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  {
    "title": "Subnano ruthenium species anchored on tin dioxide surface for efficient alkaline hydrogen evolution reaction",
    "year": "2020",
    "journal": "Cell Reports Physical Science",
    "doi": "10.1016/j.xcrp.2020.100026",
    "url": "https://doi.org/10.1016/j.xcrp.2020.100026",
    "type": "journal-article",
    "authors": [
      "Junwen Yin"
    ],
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  {
    "title": "The CECAM electronic structure library and the modular software development paradigm",
    "year": "2020",
    "journal": "Journal of Chemical Physics",
    "doi": "10.1063/5.0012901",
    "url": "https://doi.org/10.1063/5.0012901",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
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  {
    "title": "A nanopump for low-temperature and efficient solar water evaporation",
    "year": "2019",
    "journal": "Journal of Materials Chemistry A",
    "doi": "10.1039/c9ta09281a",
    "url": "https://doi.org/10.1039/c9ta09281a",
    "type": "journal-article",
    "authors": [
      "Junwen Yin"
    ],
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  {
    "title": "Rational design of ultrasmall Au nanoparticles on Fe via galvanic replacement under- 60° C for efficient methanol oxidation reaction catalyst",
    "year": "2019",
    "journal": "ACS Applied Energy Materials",
    "doi": "10.1021/acsaem.8b01494",
    "url": "https://doi.org/10.1021/acsaem.8b01494",
    "type": "journal-article",
    "authors": [
      "Junwen Yin"
    ],
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  {
    "title": "Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth",
    "year": "2019",
    "journal": "Journal of Physical Chemistry C",
    "doi": "10.1021/acs.jpcc.9b06403",
    "url": "https://doi.org/10.1021/acs.jpcc.9b06403",
    "type": "journal-article",
    "authors": [
      "Alin Marin Elena"
    ],
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  },
  {
    "title": "Theoretical and experimental design of Pt-Co (OH) 2 electrocatalyst for efficient HER performance in alkaline solution",
    "year": "2019",
    "journal": "Progress in Natural Science: Materials International",
    "doi": null,
    "url": null,
    "type": "journal-article",
    "authors": [
      "Junwen Yin"
    ],
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  },
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