Xiao He

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

Haoyu S. Yu, Xiao He, Shaohong Li et al. · Chemical Science · 2016 · 1.2K citations · Full text

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids

Haoyu S. Yu, Xiao He, Donald G. Truhlar · Journal of Chemical Theory and Computation · 2016 · 499 citations

Broad Accuracy, Molecular Solid, Engineering +14

Revised M06 density functional for main-group and transition-metal chemistry

Ying Wang, Pragya Verma, Xinsheng Jin et al. · Proceedings of the National Academy of Sciences · 2018 · 224 citations · Full text

Materials Science, Inorganic Chemistry, Transition Metal Chalcogenides +12

Fragment Quantum Mechanical Calculation of Proteins and Its Applications

Xiao He, Tong Zhu, Xianwei Wang et al. · Accounts of Chemical Research · 2014 · 218 citations

Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

Ying Wang, Xinsheng Jin, Haoyu S. Yu et al. · Proceedings of the National Academy of Sciences · 2017 · 213 citations · Full text

Revm06-l Functional, Chemical Kinetics, Engineering +17