Ab initio theory and modeling of waterMohan Chen, Xifan Wu, Michael L. Klein et al.|Proceedings of the National Academy of Sciences|2017Cited by 501
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transferMohan Chen, Xifan Wu, Lixin Zheng et al.|Nature Chemistry|2018Cited by 289
Structural, electronic, and dynamical properties of liquid water by <i>ab initio</i> molecular dynamics based on SCAN functional within the canonical ensembleLixin Zheng, Xifan Wu, Mohan Chen et al.|The Journal of Chemical Physics|2018Cited by 88
Why does hydronium diffuse faster than hydroxide in liquid water?Mohan Chen, Xifan Wu, Lixin Zheng et al.|arXiv (Cornell University)|2018Cited by 87
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based <i>Ab Initio</i> Molecular Dynamics. 1. Theory, Algorithm, and PerformanceHsin-Yu Ko, Robert A. DiStasio, Junteng Jia et al.|Journal of Chemical Theory and Computation|2020Cited by 55