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1. Unique Symmetry-Breaking Phenomenon during the Self-assembly of Macroions Elucidated by Simulation

   https://doi.org/10.1038/s41598-018-31533-z  

   Liu, Zhuonan; Liu, Tianbo; Tsige, Mesfin (December 2018, Scientific Reports)
2. Unraveling Chiral Selection in the Self-assembly of Chiral Fullerene Macroions: Effects of Small Chiral Components Including Counterions, Co-ions, or Neutral Molecules

   https://doi.org/10.1021/acs.langmuir.0c00611  

   Luo, Jiancheng; Ye, Songtao; Ustriyana, Putu; Wei, Benqian; Chen, Jiahui; Raee, Ehsan; Hu, Yinghe; Yang, Yuqing; Zhou, Yifan; Wesdemiotis, Chrys; et al (May 2020, Langmuir)
3. Recent advancements in understanding the self-assembly of macroions in solution via molecular modeling

   https://doi.org/10.1039/d2cc04535d  

   Liu, Zhuonan; Qian, Kun; Liu, Tianbo; Tsige, Mesfin (November 2022, Chemical Communications)

   Macroionic solutions behave quite differently from small ions in solution or colloids in suspension, representing a previously missing and very important transitional stage, and can further be connected to solutions of polyelectrolytes, including proteins and DNA ( e.g. , similarities between “blackberry” formation and virus capsid formation). While synthesis and characterization have produced an immense database regarding the self-assembly behavior of macroions in solution resulting in many empirical rules and guidelines, theory and simulations are sorely needed to connect these disparate threads into a cohesive and coherent narrative of macroionic solution theory and to provide guidance for future work. We recently developed a versatile coarse-grained model specifically designed for modelling the self-assembly of macroions in solution and have answered some of the most outstanding questions about the solution behavior of macroions including the source of the attractive force between like-charged macroions and how they self-assemble into a 2D monolayer structure. 

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4. Electrostatic interaction regulated self-assembly of simple inorganic macroions into blackberry structures and their possible role as compartment systems in the origin of life

   https://doi.org/10.1016/j.giant.2022.100125  

   Raee, Ehsan; Sun, Xinyu; Yang, Yuqing; Xu, Xiaohan; Zhou, Yifan; Sahai, Nita; Liu, Tianbo (December 2022, Giant)
5. A Two‐Step Intermolecular Interaction Of Molecular Macroions With Multivalent Counterions

   https://doi.org/10.1002/chem.202402359  

   Xiao, Kexing; Zhou, Yifan; Xu, Xiaohan; Szymanowski, Jennifer_E_S; Yang, Yuqing; Afsari, Bahareh; Burns, Peter_C; Liu, Tianbo (October 2024, Chemistry – A European Journal)

   Abstract Macroion‐counterion interaction is essential for regulating the solution behaviors of hydrophilic macroions, as simple models for polyelectrolytes. Here, we explore the interaction between uranyl peroxide molecular cluster Li₆₈K₁₂(OH)₂₀[UO₂(O₂)OH]₆₀(U₆₀) and multivalent counterions. Different from interaction with monovalent counterions that shows a simple one‐step process, isothermal titration calorimetry, combined with light/X‐ray scattering measurements and electron microscopy, confirm a two‐step process for their interaction with multivalent counterions: an ion‐pairing betweenU₆₀and the counterion with partial breakage of hydration shells followed by strongU₆₀‐U₆₀attraction, leading to the formation of large nanosheets with severe breakage and reconstruction of hydration shells. The detailed studies on macroion‐counterion interaction can be nicely correlated to the microscopic (self‐assembly) and macroscopic (gelation or phase separation) phase transitions in the diluteU₆₀aqueous solutions induced by multivalent counterions. 

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