Lista de obras - Xiao He - Dominio Público Uruguay

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

artículo científico publicado en 2018

A Fragment Quantum Mechanical Method for Metalloproteins

artículo científico publicado en 2019

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2014

Development of a New Scoring Function for Virtual Screening: APBScore

artículo científico publicado en 2020

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

artículo científico publicado en 2022

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

artículo científico publicado en 2019

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

artículo científico publicado en 2017

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

artículo científico publicado en 2012

Fragment quantum mechanical calculation of proteins and its applications

artículo científico publicado en 2014

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

artículo científico publicado en 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

artículo científico publicado en 2019

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

artículo científico publicado en 2017

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

artículo científico publicado en 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.

artículo científico publicado en 2017

On the Kohn–Luttinger conundrum ⬇️

artículo científico publicado el 28 de mayo de 2013

Phase Transition of Ice at High Pressures and Low Temperatures

artículo científico publicado en 2020

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

artículo científico publicado en 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?

artículo científico publicado en 2020

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

artículo científico publicado en 2015

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

artículo científico publicado en 2017

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

artículo científico publicado en 2019

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

artículo científico publicado en 2021

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

artículo científico publicado en 2022

Lista de obras de Xiao He

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

A Fragment Quantum Mechanical Method for Metalloproteins

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

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

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

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

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

Development of a New Scoring Function for Virtual Screening: APBScore

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

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

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

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

Fragment quantum mechanical calculation of proteins and its applications

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

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

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

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

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

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

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

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

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

On the Kohn–Luttinger conundrum ⬇️

Phase Transition of Ice at High Pressures and Low Temperatures

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

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

QM Implementation in Drug Design: Does It Really Help?

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

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

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

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

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

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