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Structural and Dynamic Properties of Solvated Hydroxide and Hydronium Ions in Water from Ab Initio Modeling
Renxi Liu, Chunyi Zhang, Xinyuan Liang +3
Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water has been a challenging task from ab initio molecular dynamics (AIMD). The difficulty m…
Nuclear quantum effects on the quasiparticle properties of the chloride anion aqueous solution within the GW approximation
Fujie Tang, Jianhang Xu, Diana Y. Qiu +1
Photoelectron spectroscopy experiments in ionic solutions reveal important electronic structure information, in which the interaction between hydrated ions and water solvent can be…
Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by using deep neural network potentials
Chunyi Zhang, Fujie Tang, Mohan Chen +5
Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately…