Xiao He
East China Normal University(CN)
Publications by Year
Research Areas
Protein Structure and Dynamics, Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Computational Drug Discovery Methods, Machine Learning in Materials Science
Most-Cited Works
- → MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions(2016)1,254 cited
- → MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids(2016)508 cited
- → Revised M06 density functional for main-group and transition-metal chemistry(2018)227 cited
- → Fragment Quantum Mechanical Calculation of Proteins and Its Applications(2014)219 cited
- → Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics(2017)215 cited
- → AIE‐Active Chiral [3]Rotaxanes with Switchable Circularly Polarized Luminescence(2021)167 cited
- → Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory(2017)156 cited
- → Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes(2011)143 cited
- → Pillar[5]arene-Based Fluorescent Sensor Array for Biosensing of Intracellular Multi-neurotransmitters through Host–Guest Recognitions(2022)142 cited
- → A new method for direct calculation of total energy of protein(2004)140 cited