List of works - Xiao He

A Coupled Ionization-Conformational Equilibrium Is Required To Understand The Properties of Ionizable Residues in the Hydrophobic Interior of Staphylococcal Nuclease.

scientific article published on 8 January 2018

A Fragment Quantum Mechanical Method for Metalloproteins

scientific article published on 24 January 2019

Accurate prediction of energetic properties of ionic liquid clusters using a fragment-based quantum mechanical method.

scientific article published in August 2017

An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase

scientific article published on 20 September 2018

Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent Model

scientific article published on 11 March 2013

Combining the Fragmentation Approach and Neural Network Potential Energy Surfaces of Fragments for Accurate Calculation of Protein Energy

scientific article published on 03 April 2020

Correction of erroneously packed protein's side chains in the NMR structure based on ab initio chemical shift calculations

scientific article published in September 2014

Development of a New Scoring Function for Virtual Screening: APBScore

scientific article published on 14 October 2020

Efficient Synthesis and Cyclic Molecular Topology of Ultralarge-Sized Bicyclic and Tetracyclic Polymers

scientific article published in 2022

Exploring Protein Structures by DNP-Enhanced Methyl Solid-State NMR Spectroscopy

scientific article published on 06 December 2019

Fragment Quantum Mechanical Method for Large-Sized Ion-Water Clusters

scientific article published on 5 April 2017

Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation

scientific article published on 08 February 2012

Fragment quantum mechanical calculation of proteins and its applications

scientific article published on 22 May 2014

Fragment-based quantum mechanical approach to biomolecules, molecular clusters, molecular crystals and liquids

scientific article published on 27 May 2020

Fragment-based quantum mechanical calculation of protein-protein binding affinities

scientific article published on 29 April 2018

From CuFeS2 to Ba6Cu2FeGe4S16: rational band gap engineering achieves large second-harmonic-generation together with high laser damage threshold

scientific article published on 01 November 2019

How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+, and Ne8+?

scientific article published on 7 November 2017

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

scientific article published on 4 December 2017

M06-SX screened-exchange density functional for chemistry and solid-state physics

scientific article published on 17 January 2020

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

scientific article published on 05 August 2019

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

article by Haoyu S Yu et al published 1 August 2016 in Chemical Science

Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error.

scientific article published in November 2017

On the Kohn–Luttinger conundrum ⬇️

scientific article published on May 28, 2013

Phase Transition of Ice at High Pressures and Low Temperatures

scientific article published on 23 January 2020

Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method

scientific article published on 25 June 2019

Probing the Ion-Specific Effects at the Water/Air Interface and Water-Mediated Ion Pairing in Sodium Halide Solution with Ab initio Molecular Dynamics

article

QM Implementation in Drug Design: Does It Really Help?

scientific article published on 01 January 2020

Quantum calculation of protein NMR chemical shifts based on the automated fragmentation method

scientific article

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

article published in the Proceedings of the National Academy of Sciences of the United States of America

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

scientific article published on 24 July 2017

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

scientific article published on 14 March 2019

Room-temperature dynamic nuclear polarization enhanced NMR spectroscopy of small biological molecules in water

scientific article published on 25 November 2021

Toward High-level Machine Learning Potential for Water Based on Quantum Fragmentation and Neural Networks