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RESEARCH PAPER · Chemistry of Materials · 2025

Phase Stability and Transformations in Lead Mixed Halide Perovskites from Machine Learning Force Fields

Xia Liang, Johan Klarbring, Aron Walsh

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13 direct citing papers in this saved network. Explore the next layer with second-order citations.

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Phase Stability and Transformations in Lead Mixed Halide Perovskites from Machine Learning Force FieldsOriginalEntropy in materials design: modelling entropic stabilisation of crystalline materials1Isomer-Dependent Phase-Change Perovskites for Thermochromic Smart Photovoltaic Window Applications0On the possibility of hybrid chalcogenide perovskite photovoltaics0Order–disorder phase transition and orientational defect formation in a hybrid organic–inorganic piezoelectric material1Atomistic origins of anharmonic lattice dynamics and thermal expansion in perovskite photovoltaics4Multi-scale molecular dynamics of perovskite quantum dots: from atomic fluctuations to predictive stability design9Machine Learning Potentials for Inorganic and Hybrid Lead Halide Perovskites: From Phase Stability to Defects and Interfaces2Thermodynamic Stability and Hydrogen Bonds in Mixed Halide Perovskites2Precessional Dynamics of Octahedra in CsPbBr 30Unraveling A-Site Heterogeneity-Induced Phase Behavior in Mixed-Cation Lead Halide Perovskites1Kinetic Scaling Rules Governing Phase Instability in Perovskite Halides0Kinetically Arrested Twin-Domain State in Formamidinium Lead Iodide1Toward Realistic Modeling of Complex Semiconductors0

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13 direct citing papers saved.

  1. Entropy in materials design: modelling entropic stabilisation of crystalline materials

    CrystEngComm · 2026-01-01

    Kasper Tolborg

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  2. Isomer-Dependent Phase-Change Perovskites for Thermochromic Smart Photovoltaic Window Applications

    SSRN Electronic Journal · 2026-01-01

    Mi‐Hee Jung

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  3. On the possibility of hybrid chalcogenide perovskite photovoltaics

    Faraday Discussions · 2026-01-01

    Ruiqi Wu, JJ Acton, Shirui Wang, Alex M. Ganose

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  4. Order–disorder phase transition and orientational defect formation in a hybrid organic–inorganic piezoelectric material

    Journal of Materials Chemistry C · 2026-01-01

    Kasper Tolborg

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  5. Atomistic origins of anharmonic lattice dynamics and thermal expansion in perovskite photovoltaics

    Nature Energy · 2026-01-19

    Julian A. Steele

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  6. Multi-scale molecular dynamics of perovskite quantum dots: from atomic fluctuations to predictive stability design

    Journal of Molecular Modeling · 2026-02-25

    Rima Heider Al Omari, Magdi E.A. Zaki, G. PadmaPriya, Qusay Husam Aziz, Y. Sasikumar, Ahmed Aldulaimi, Renu Sharma, Sobhi M. Gomha, Hadi Noorizadeh

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  7. Machine Learning Potentials for Inorganic and Hybrid Lead Halide Perovskites: From Phase Stability to Defects and Interfaces

    ACS Applied Materials & Interfaces · 2026-03-19

    Tieyuan Bian, Wenjia Zhu, Qiong Lei, Jun Yin

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  8. Thermodynamic Stability and Hydrogen Bonds in Mixed Halide Perovskites

    The Journal of Physical Chemistry Letters · 2026-04-09

    Liz Camayo-Gutierrez, Javiera Ubeda, Ana L. Montero‐Alejo, Ricardo Grau‐Crespo, Eduardo Menéndez‐Proupin

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  9. Precessional Dynamics of Octahedra in CsPbBr 3

    Journal of Chemical Theory and Computation · 2026-04-16

    Lucas M. Farigliano, Márcio S. Gomes-Filho, Alexandre Reily Rocha, Gustavo M. Dalpian

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  10. Unraveling A-Site Heterogeneity-Induced Phase Behavior in Mixed-Cation Lead Halide Perovskites

    ACS Energy Letters · 2026-04-27

    Tao Du, Weizhen Wang, Tieyuan Bian, Qiangqiang Zhang, Morten M. Smedskjær, Qiong Lei, Songhua Cai, Jun Li Yin

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  11. Kinetic Scaling Rules Governing Phase Instability in Perovskite Halides

    Journal of the American Chemical Society · 2026-05-18

    Biswajit Ball, Ethan R. Cronk, Wenjun Xiang, Feng Yan, N. S. Bingham, Liping Yu

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  12. Kinetically Arrested Twin-Domain State in Formamidinium Lead Iodide

    Journal of the American Chemical Society · 2026-08-12

    Xia Liang, Miloš Dubajić, Zezhu Zeng, Yang Lu, Johan Klarbring, Samuel D. Stranks, Aron Walsh

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  13. Toward Realistic Modeling of Complex Semiconductors

    ACS Materials Au · 2026-09-09

    Julia Wiktor

    Read original paper ↗ ·
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