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physics.chem-ph2021
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…
physics.chem-ph2021
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…