| Surface complexation of heavy metal cations on clay edges: insights from first principles molecular dynamics simulation of Ni (II) C Zhang, X Liu, X Lu, M He, EJ Meijer, R Wang Geochimica et Cosmochimica Acta 203, 54-68, 2017 | 71 | 2017 |
| Cadmium (II) complexes adsorbed on clay edge surfaces: Insight from first principles molecular dynamics simulation C Zhang, X Liu, X Lu, EJ Meijer, K Wang, M He, R Wang Clays and Clay Minerals 64 (4), 337-347, 2016 | 42 | 2016 |
| Complexation of heavy metal cations on clay edges at elevated temperatures C Zhang, X Liu, X Lu, M He Chemical Geology 479, 36-46, 2018 | 21 | 2018 |
| Acidity constants and redox potentials of uranyl ions in hydrothermal solutions X Liu, J Cheng, M He, X Lu, R Wang Physical Chemistry Chemical Physics 18 (37), 26040-26048, 2016 | 19 | 2016 |
| Structures and acidity constants of arsenite and thioarsenite species in hydrothermal solutions X Liu, M He, X Lu, R Wang Chemical Geology 411, 192-199, 2015 | 15 | 2015 |
| A molecular dynamics simulation study of KF and NaF ion pairs in hydrothermal fluids X Zhang, X Liu, M He, Y Zhang, Y Sun, X Lu Fluid Phase Equilibria 518, 112625, 2020 | 14 | 2020 |
| Uranyl arsenate complexes in aqueous solution: Insights from first-principles molecular dynamics simulations M He, X Liu, J Cheng, X Lu, C Zhang, R Wang Inorganic Chemistry 57 (10), 5801-5809, 2018 | 12 | 2018 |
| Molecular simulation study on K+–Cl− ion pair in geological fluids M He, X Liu, X Lu, R Wang Acta Geochimica 36, 1-8, 2017 | 11 | 2017 |
| Interlayer structures and dynamics of arsenate and arsenite intercalated layered double hydroxides: A first principles study Y Zhang, X Liu, C Zhang, M He, X Lu Minerals 7 (4), 53, 2017 | 7 | 2017 |
| Structures and Acidity Constants of Silver–Sulfide Complexes in Hydrothermal Fluids: A First-Principles Molecular Dynamics Study M He, X Liu, X Lu, C Zhang, R Wang The Journal of Physical Chemistry A 120 (42), 8435-8443, 2016 | 6 | 2016 |
| Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics X Liu, J Cheng, X Lu, M He, R Wang Physical Chemistry Chemical Physics 18 (22), 14911-14917, 2016 | 5 | 2016 |
| Structure, acidity, and metal complexing properties of oxythioarsenites in hydrothermal solutions M He, X Liu, X Lu, C Zhang, R Wang Chemical Geology 471, 131-140, 2017 | 2 | 2017 |
| Structure, Stability, and Acidity of the Uranyl Arsenate Dimer in Aqueous Solution M He, X Liu, X Lu, Y Zhang, R Wang Inorganic Chemistry 62 (22), 8729-8738, 2023 | | 2023 |
