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All papers authored by Xiancai Lu

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2024 Yingchun Zhang

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, Adri C. T. van Duin

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, Xiancai Lu

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, Evert Jan Meijer

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Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling

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Mengzi Zhou

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, Xiancai Lu

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, Yingchun Zhang

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, Xiaoyu Zhang, Kai Wang

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Ab Initio Molecular Dynamics Simulations and Vibrational Frequency Calculations of Species in Liquid-Liquid Phase Separated MgSO4 Solution at 543 K

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2022 Yingchun Zhang

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, Xiancai Lu

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Acidity and metal complexation of edge surface of birnessite-type MnO₂: Insight from first principles simulations

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2021 Yingchun Zhang

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, Xiancai Lu

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Surface Acidity and As(V) Complexation of Iron Oxyhydroxides: Insights from First-Principles Molecular Dynamics Simulations

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2020 Meirong Zong

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, Duo Song

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, Xiaopeng Huang

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, Xiancai Lu

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, Kevin M. Rosso

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Facet-Dependent Photodegradation of Methylene Blue by Hematite Nanoplates in Visible Light

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2019 Yingchun Zhang

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, Xiandong Liu, Chi Zhang, Xiancai Lu

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A combined first principles and classical molecular dynamics study of clay-soil organic matters (SOMs) interactions

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Meirong Zong, Xin Zhang

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, Yining Wang, Xiaopeng Huang

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, Zheming Wang, James J. De Yoreo

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, Xiancai Lu

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, Kevin M. Rosso

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Synthesis of 2D Hexagonal Hematite Nanosheets and the Crystal Growth Mechanism

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2018 Yingchun Zhang

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, Xiandong Liu, Chi Zhang, Xiancai Lu

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Complexation of quinone species on 2:1 dioctahedral phyllosilicate surfaces

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