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Environmental Science & Technology|January 10, 2023
Acid-Base Properties of Cis-Vacant Montmorillonite Edge Surfaces: A Combined First-Principles Molecular Dynamics and Surface Complexation Modeling ApproachPengyuan Gao, Xiandong Liu, Zhijun Guo, et al.
Environmental Science & Technology|December 10, 2024
Bridging the Gap between Molecular Simulations and Surface Complexation Modeling for Heterogeneous Surfaces: A Case Study with Uranium and Arsenic Adsorption on Clay MineralsPengyuan Gao, Xiandong Liu, Zhijun Guo, et al.
Proceedings of the National Academy of Sciences of the United States of America|February 24, 2026
An accurate and efficient framework for modeling multimetal competitive adsorption on clay mineralsPengyuan Gao, Xiandong Liu, Xiancai Lu, et al.
Physical Chemistry Chemical Physics : PCCP|January 16, 2024
Structures of multinuclear U(VI) species on the hydroxylated α-SiO2(001) surface: insights from DFT calculationsPengyuan Gao, Qiang Jin, Zongyuan Chen, et al.
Chemical Communications (Cambridge, England)|February 6, 2019
A molecular engineering approach to pore-adjustable nanoporous carbons with narrow distribution for high-performance supercapacitorsSheng Lei, Yun Lu, Xiaofang Zhang, et al.
Inorganic Chemistry|December 23, 2024
Uranyl Speciation in Carbonate-Rich Hydrothermal Solutions: A Molecular Dynamics StudyXi Zhang, Xiandong Liu, Yingchun Zhang, et al.
Environmental Science and Pollution Research International|March 4, 2024
Efficient removal of U(VI) from aqueous solution using poly(amidoxime-hydroxamic acid) functionalized graphene oxideBowu Zhu, Pengyuan Gao, Ye Fan, et al.
Dalton Transactions (Cambridge, England : 2003)|December 8, 2023
New asymmetric tetradentate phenanthroline chelators with pyrazole and amide groups for complexation and solvent extraction of Ln(III)/Am(III)Haolong Wang, Pengyuan Gao, Tengfei Cui, et al.
Chemosphere|December 26, 2021
Strengthened erosion resistance of compacted bentonite by layered double hydroxide: A new electrostatic interaction-based approachZhen Zhang, Pengyuan Gao, Gilles Montavon, et al.
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