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RESEARCH PAPER · Inorganic Chemistry · 2021

Surface Transformations of Lead Oxides and Carbonates Using First-Principles and Thermodynamics Calculations

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Surface Transformations of Lead Oxides and Carbonates Using First-Principles and Thermodynamics CalculationsOriginalTuning the thiophilicity of Pr6O11 (PrO1.833) through Pb-substitution to append efficient adsorption characteristics12A Density Functional Theory (DFT) Investigation of Sulfur-Based Adsorbate Interactions on Alumina and Calcite Surfaces12Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations8Density Functional Theory-Based Thermodynamic Model for Stable Scale Formation in Lead-Water Systems5Density functional theory study of different metal dopants influence on the structural and electronic properties of a tetragonal α-PbO24New pentlandite-like oxide semiconductors IrIn 6 XYO 8 (X = Ga, In; Y = Ge, Sn, Ti) as potential candidates for photocatalytic water splitting under visible-light irradiation3Density Functional Theory Combined with Thermodynamics Exploration of Novel 2D Materials Created Using Aqueous Exfoliation4Different metal dopants effects on the structural, electronic, and optical properties of β-PbO: a density functional theory study12Chemical Transformations of 2D Kaolinic Clay Mineral Surfaces from Sulfuric Acid Exposure12Pb 2 [C 2 O 6 ]- P 3 m 1: new insights into the high-pressure behavior of carbonates2The formation and stability of 3D and 2D materials16The structural, electronic, and optical properties of metals doped litharge PbO: a density functional theory study10Discrete Ru(Sn)6 Octahedra Encapsulated in Oxoindate Channels: RuSn6In6O16 with Highly Ordered In/Sn Sites1Comprehensive heavy metal remediation mechanisms with insights into CRISPR-Cas9 and biochar innovations15Bacterial bioremediation strategies for heavy metal detoxification: a multidisciplinary approach11The Use of Biosorbents in Water Treatment31Modeling 2D van der Waals Materials with Homonuclear Bonds of Main Group Cations1Isolated and Condensed Ru(In/Sn) 6 Octahedra Clustering Together: A Mixed Valence Phase of Ru 4 Sn 20 In 2 O 21 with Ru 0 , Ru + , and Ru 2+ Species1

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  1. Tuning the thiophilicity of Pr6O11 (PrO1.833) through Pb-substitution to append efficient adsorption characteristics

    Applied Surface Science · 2022-03-25

    Priyanka Yadav, Jyoti Pandey, R. Nagarajan

    Read original paper ↗ ·
  2. A Density Functional Theory (DFT) Investigation of Sulfur-Based Adsorbate Interactions on Alumina and Calcite Surfaces

    Clays and Clay Minerals · 2022-06-01

    Stanley Ou, Jessica E. Heimann, Joseph W. Bennett

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  3. Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations

    Surface Science · 2022-08-09

    Ryan T. Grimes, Joseph W. Bennett

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  4. Density Functional Theory-Based Thermodynamic Model for Stable Scale Formation in Lead-Water Systems

    The Journal of Physical Chemistry C · 2022-09-22

    Lauren N. Walters, Alex T. Tai, Raymond J. Santucci, John R. Scully, James M. Rondinelli

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  5. Density functional theory study of different metal dopants influence on the structural and electronic properties of a tetragonal α-PbO

    AIP Advances · 2022-11-01

    Fikadu Takele Geldasa, Mesfin Abayneh Kebede, Megersa Wodajo Shura, Fekadu Gashaw Hone

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  6. New pentlandite-like oxide semiconductors IrIn 6 XYO 8 (X = Ga, In; Y = Ge, Sn, Ti) as potential candidates for photocatalytic water splitting under visible-light irradiation

    Journal of Materials Chemistry C · 2023-01-01

    Xiaohui Yang, Dan Liu, Shiyu Lu, Siyu Xiang, Han Zhang, Qian Yang, Yongjiang Di, Yilong Ma, Rong Wang

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  7. Density Functional Theory Combined with Thermodynamics Exploration of Novel 2D Materials Created Using Aqueous Exfoliation

    The Journal of Physical Chemistry C · 2023-01-27

    Mona Layegh, Joseph W. Bennett

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  8. Different metal dopants effects on the structural, electronic, and optical properties of β-PbO: a density functional theory study

    The European Physical Journal Plus · 2023-02-20

    Fikadu Takele Geldasa, Mesfin Abayneh Kebede, Megersa Wodajo Shura, Fekadu Gashaw Hone

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  9. Chemical Transformations of 2D Kaolinic Clay Mineral Surfaces from Sulfuric Acid Exposure

    Langmuir · 2023-05-12

    Celia S. Chari, Jessica E. Heimann, Zeev Rosenzweig, Joseph W. Bennett, K. T. Faber

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  10. Pb 2 [C 2 O 6 ]- P 3 m 1: new insights into the high-pressure behavior of carbonates

    Physical Chemistry Chemical Physics · 2024-01-01

    Maksim V. Banaev, Dinara N. Sagatova, Nursultan E. Sagatov, Pavel N. Gavryushkin

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  11. The formation and stability of 3D and 2D materials

    Progress in Crystal Growth and Characterization of Materials · 2024-01-10

    Mona Layegh, Peng Yan, Joseph W. Bennett

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  12. The structural, electronic, and optical properties of metals doped litharge PbO: a density functional theory study

    The European Physical Journal B · 2024-06-01

    Fikadu Takele Geldasa

    Read original paper ↗ ·
  13. Discrete Ru(Sn)6 Octahedra Encapsulated in Oxoindate Channels: RuSn6In6O16 with Highly Ordered In/Sn Sites

    Chemistry of Materials · 2024-10-23

    Mohammed S.A. Abdelbassit, Zhanghao Ren, Samuel Yick, Kai Sun, Ziyun Wang, Tilo Söhnel

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  14. Comprehensive heavy metal remediation mechanisms with insights into CRISPR-Cas9 and biochar innovations

    Biodegradation · 2025-07-25

    Akansha Garg, Prerna Chauhan, Charanjeet Kaur, Pankaj Kumar Arora, Sanjay Kumar Garg, Vijay Pal Singh, Krishna Pal Singh, Alok Srivastava

    Read original paper ↗ ·
  15. Bacterial bioremediation strategies for heavy metal detoxification: a multidisciplinary approach

    Environmental Sustainability · 2025-08-29

    Akansha Garg, Prerna Chauhan, Charanjeet Kaur, Shahnaz Perveen, Pankaj Kumar Arora, Sanjay Kumar Garg, Vijai Pal Singh, Alok Srivastava

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  16. The Use of Biosorbents in Water Treatment

    Environments · 2025-08-29

    Mothusi Molebatsi, Bonang B. M. Nkoane, Ngonye Keroletswe, Samuel Chigome, Moses T. Kabomo

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  17. Modeling 2D van der Waals Materials with Homonuclear Bonds of Main Group Cations

    ACS Organic & Inorganic Au · 2025-10-27

    Peng Yan, Anthony A. Casale, Joseph W. Bennett

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  18. Isolated and Condensed Ru(In/Sn) 6 Octahedra Clustering Together: A Mixed Valence Phase of Ru 4 Sn 20 In 2 O 21 with Ru 0 , Ru + , and Ru 2+ Species

    Inorganic Chemistry · 2025-11-11

    Mohammed S.A. Abdelbassit, Zhanghao Ren, Paul G. Young, Joshua Angelo Urgel, Fryderyk Lyzwa, Samuel Yick, Kai Sun, Shanghai Wei, Ziyun Wang, Tilo Söhnel

    Read original paper ↗ ·