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Chemistry

D-Index
42
Citations
7295
World Ranking
17462
National Ranking
2620

Overview

Xiao He is affiliated with East China Normal University in China. Their research primarily falls within the field of Engineering, with a significant focus on Molecular Biology, Materials Chemistry, Atomic and Molecular Physics, and Optics. Other subfields include Electrical and Electronic Engineering and Biomedical Engineering.

The scientist's work encompasses a variety of main topics, notably Computational Drug Discovery Methods, Spectroscopy and Quantum Chemical Studies, Luminescence and Fluorescent Materials, Protein Structure and Dynamics, Advanced Chemical Physics Studies, Machine Learning in Materials Science, and Hydrocarbon exploration and reservoir analysis.

Recent publications by Xiao He cover several highly specialized areas and include:

  • AIE-Active Chiral [3]Rotaxanes with Switchable Circularly Polarized Luminescence, 2021, Angewandte Chemie International Edition
  • Pillar[5]arene-Based Fluorescent Sensor Array for Biosensing of Intracellular Multi-neurotransmitters through Host-Guest Recognitions, 2022, Journal of the American Chemical Society
  • Multistate Circularly Polarized Luminescence Switching through Stimuli-Induced Co-Conformation Regulations of Pyrene-Functionalized Topologically Chiral [2]Catenane, 2022, Angewandte Chemie International Edition
  • Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21, 2021, Nature Communications
  • DeepBSP-a Machine Learning Method for Accurate Prediction of Protein-Ligand Docking Structures, 2021, Journal of Chemical Information and Modeling

Frequent co-authors collaborating with Xiao He include Jinfeng Liu, Jinrong Yang, Ying Wang, Wan Zheng, and Qingyi Gu, reflecting ongoing research partnerships.

The scientist regularly publishes in several journals, with frequent appearances in:

  • Angewandte Chemie
  • Angewandte Chemie International Edition
  • Journal of Chemical Information and Modeling
  • Physical Chemistry Chemical Physics
  • Journal of Chemical Theory and Computation

Best Publications

  • 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;Xiao He;Xiao He;Shaohong L. Li;Donald G. Truhlar

  • 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

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

    Ying Wang;Pragya Verma;Xinsheng Jin;Donald G Truhlar

  • 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;Donald G. Truhlar

  • Fragment quantum mechanical calculation of proteins and its applications.

    Xiao He;Tong Zhu;Xianwei Wang;Jinfeng Liu

  • Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes

    John C. Faver;Mark L. Benson;Xiao He;Benjamin P. Roberts

  • A new method for direct calculation of total energy of protein.

    Xiao He;John Z. H. Zhang

  • AIE‐active Chiral [3]Rotaxanes with Switchable Circularly Polarized Luminescence

    Wei-Jian Li;Qingyi Gu;Xu-Qing Wang;Dan-Yang Zhang

  • Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory.

    Jinfeng Liu;Xiao He;Xiao He;John Z.H. Zhang;John Z.H. Zhang;John Z.H. Zhang;Lian Wen Qi

  • Divide and conquer hartree-fock calculations on proteins

    Xiao He;Kenneth M. Merz

  • Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals

    Haoyu S. Yu;Wenjing Zhang;Wenjing Zhang;Pragya Verma;Xiao He;Xiao He

  • Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

    Laszlo Fusti Molnar;Xiao He;Bing Wang;Kenneth M. Merz

  • Electrostatically embedded generalized molecular fractionation with conjugate caps method for full quantum mechanical calculation of protein energy.

    Xianwei Wang;Jinfeng Liu;John Z. H. Zhang;John Z. H. Zhang;Xiao He

  • The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy.

    Xiao He;John Z. H. Zhang

  • Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach.

    Xiao He;Bing Wang;Kenneth M. Merz

  • Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties.

    Pragya Verma;Ying Wang;Soumen Ghosh;Xiao He;Xiao He

  • Multistate Circularly Polarized Luminescence Switching through Stimuli‐Induced Co‐Conformation Regulations of Pyrene‐Functionalized Topologically Chiral [2]Catenane

    Unknown

  • Effect of strong electric field on the conformational integrity of insulin.

    Xianwei Wang;Yongxiu Li;Xiao He;Xiao He;Shude Chen

  • Ab initio molecular crystal structures, spectra, and phase diagrams.

    So Hirata;Kandis Gilliard;Xiao He;Jinjin Li

  • Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21.

    Jinfeng Liu;Jinfeng Liu;Jinrong Yang;Xiao Cheng Zeng;Sotiris S. Xantheas;Sotiris S. Xantheas

  • Importance of Dispersion and Electron Correlation in ab Initio Protein Folding

    Xiao He;Laszlo Fusti-Molnar;Guanglei Cui;Kenneth M. Merz

  • Second-order many-body perturbation study of ice Ih

    Xiao He;Olaseni Sode;Sotiris S. Xantheas;So Hirata

Frequent Co-Authors

John Z. H. Zhang
John Z. H. Zhang New York University
Donald G. Truhlar
Donald G. Truhlar University of Minnesota
So Hirata
So Hirata University of Illinois at Urbana-Champaign
Xin Zhao
Xin Zhao McGill University
Sotiris S. Xantheas
Sotiris S. Xantheas Pacific Northwest National Laboratory
Aisheng Huang
Aisheng Huang East China Normal University
Dongzhi Wei
Dongzhi Wei East China University of Science and Technology
Xiao Cheng Zeng
Xiao Cheng Zeng City University of Hong Kong
Anthony Watts
Anthony Watts University of Oxford
Jianbin Xu
Jianbin Xu Chinese University of Hong Kong

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