Minghui Yang

发表

A Network of Conformational Transitions Revealed by Molecular Dynamics Simulations of the Binary Complex of Escherichia coli 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase with MgATP.

Ya Jia, Minghui Yang, Ya Jia, 2016, Biochemistry.

Molecular dynamics simulations of the Escherichia coli HPPK apo-enzyme reveal a network of conformational transitions.

Minghui Yang, Honggao Yan, Honggao Yan, 2015, Biochemistry.

Mode specific dynamics in the H2 + SH → H + H2S reaction.

Jun Yu Li, J. Behler, Hongwei Song, 2016, Physical chemistry chemical physics : PCCP.

Polarization response of methane encapsulated in water cages

Minghui Yang, Xiangyu Fan, Luzhi Xu, 2013 .

MOLECULAR DYNAMICS SIMULATIONS OF HELIX BUNDLE PROTEINS USING UNRES FORCE FIELD AND ALL-ATOM FORCE FIELD

Kaifu Gao, Minghui Yang, 2012 .

Structural Properties of Human IAPP Dimer in Membrane Environment Studied by All-Atom Molecular Dynamics Simulations

Minghui Yang, Mojie Duan, Na Liu, 2017, Scientific Reports.

Nine-dimensional quantum dynamics study of the H₂ + NH₂ → H + NH₃ reaction: a rigorous test of the sudden vector projection model.

Jun Yu Li, Hongwei Song, Hua Guo, 2014, Physical chemistry chemical physics : PCCP.

C1188D mutation abolishes specific recognition between MLL1‐CXXC domain and CpG site by inducing conformational switch of flexible N‐terminal

Y. Duan, Minghui Yang, Mojie Duan, 2020, Proteins.

Ring polymer molecular dynamics calculations of thermal rate constants for the O ( 3 P ) + CH 4 → OH + CH 3 reaction : Contributions of quantum effects

W. Green, Hua Guo, Minghui Yang, 2014 .

Free‐base porphyrins as CEST MRI contrast agents with highly upfield shifted labile protons

M. McMahon, Maili Liu, Minghui Yang, 2019, Magnetic resonance in medicine.

Ab initio potential-energy surfaces for the reactions OH+H2↔H2O+H

Michael A. Collins, Minghui Yang, Dong H. Zhang, 2001 .

Probing the transition state via photoelectron and photodetachment spectroscopy of H3O−

Minghui Yang, Soo-Y. Lee, M. A. Collins, 2002, Proceedings of the National Academy of Sciences of the United States of America.

Quantum dynamics on new potential energy surfaces for the H2+OH→H2O+H reaction

Dong H. Zhang, Minghui Yang, Soo-Y. Lee, 2001 .

Coloring ultrasensitive MRI with tunable metal–organic frameworks†

Minghui Yang, X. Lou, Shizhen Chen, 2021, Chemical science.

Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O((3)P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface.

Jun Yu Li, Hua Guo, J. Bowman, 2012, The journal of physical chemistry letters.

Seven dimensional quantum dynamics study of the H-2+NH2 -> H+NH3 reaction

J. Corchado, Minghui Yang, 2007 .

Theoretical studies of strong-field photoionization of CH3I

Hongwei Song, Minghui Yang, Jianxin Qi, 2019, Chemical Physics.

Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction.

U. Manthe, Hongwei Song, Hua Guo, 2016, The Journal of chemical physics.

Dissociative photodetachment of H3O2-: a full-dimensional quantum dynamics study.

Minghui Yang, Mengyi Pan, H. Song, 2021, Physical chemistry chemical physics : PCCP.

Time-Dependent Wave Packet Study of the H2 + CH3 → H + CH4 Reaction.

Dong H. Zhang, Minghui Yang, Jun Chen, 2015, The journal of physical chemistry. A.

SEVEN-DIMENSIONAL QUANTUM DYNAMICS STUDY OF THE H-2 + NH2 -> H + NH3 REACTION ON AN INTERPOLATED POTENTIAL ENERGY SURFACE

Minghui Yang, R. Liu, Yang Yang, 2013 .

An eight-dimensional quantum mechanical Hamiltonian for X + YCZ3 system and its applications to H + CH4 reaction.

Minghui Yang, H. Xiong, Rui Liu, 2012, The Journal of chemical physics.

A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3.

Hongwei Song, Minghui Yang, Hua-Gen Yu, 2017, The Journal of chemical physics.

Toward a Comprehensive Understanding of Mode-Specific Dynamics of Polyatomic Reactions: A Full-Dimensional Quantum Dynamics Study of the H + NH3 Reaction.

Minghui Yang, W. Xie, Chaoyang Zhang, 2022, The journal of physical chemistry. A.

Branching ratio in the HD+OH reaction: A full-dimensional quantum dynamics study on a new ab initio potential energy surface

Dong H. Zhang, Minghui Yang, Soo-Y. Lee, 2001 .

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O([superscript 3]P) + CH[subscript 4] OH + CH[subscript 3] Reaction: Citation

W. Green, Minghui Yang, Yongle Li, 2014 .

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O([superscript 3]P) + CH[subscript 4] → OH + CH[subscript 3] Reaction: Contributions of Quantum Effects

W. Green, Minghui Yang, Y. V. Suleimanov, 2012 .

New Method To Extract Final-State Information of Polyatomic Reactions Based on Normal Mode Analysis.

Hongwei Song, Minghui Yang, Li Tian, 2018, The journal of physical chemistry. A.

An eight-dimensional quantum dynamics study of the Cl + CH4→ HCl + CH3 reaction.

Minghui Yang, Na Liu, 2015, The Journal of chemical physics.

Mode- and Bond-Selected Reaction of H with Local Mode Molecule HDS.

Hongwei Song, Minghui Yang, Mengyi Pan, 2020, The journal of physical chemistry. A.

Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction.

Jun Yu Li, Hongwei Song, Minghui Yang, 2017, Journal of Chemical Physics.

Six-dimensional and seven-dimensional quantum dynamics study of the OH + CH4 → H2O + CH3 reaction.

Hongwei Song, Minghui Yang, Soo-Y. Lee, 2013, The Journal of chemical physics.

First Principles Quantum Dynamical Study of Four-Atom Reactions

Dong H. Zhang, Minghui Yang, Soo-Y. Lee, 2004 .

Effects of bending excitation on the reaction dynamics of fluorine atoms with ammonia.

Hongwei Song, Minghui Yang, Li Tian, 2021, Physical chemistry chemical physics : PCCP.

Mode-Specific SN2 Reaction Dynamics.

Hongwei Song, Hua Guo, Minghui Yang, 2016, The journal of physical chemistry letters.

Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface.

Jun Li, Hua Guo, Hongwei Song, 2016, The Journal of chemical physics.

Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction.

Hua Guo, B. Jiang, Minghui Yang, 2014, The Journal of chemical physics.

Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: a six-dimensional study.

Jun Yu Li, Hongwei Song, Hua Guo, 2014, The Journal of chemical physics.

A ten-dimensional quantum dynamics model for the X + YCAB2 reaction: Application to H + CH4 reaction.

Hongwei Song, Minghui Yang, Jianxin Qi, 2020, The Journal of chemical physics.

The failure of CS approximation in quantum reaction scattering with double deep well: Time-dependent calculation for O + NH reaction

Keli Han, Minghui Yang, Donghui Zhang, 2005 .

Kinetics and dynamics of the NH3 + H → NH2 + H2 reaction using transition state methods, quasi-classical trajectories, and quantum-mechanical scattering.

J. Corchado, Minghui Yang, J. Espinosa-García, 2011, The Journal of chemical physics.

Identifying Tm@C82 isomers with density functional theory calculations

Minghui Yang, Mingli Yang, Hongqing He, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

An Ultraviolet Thermally Activated Delayed Fluorescence OLED with Total External Quantum Efficiency over 9%

Minghui Yang, X. Pu, Yihuan Zhao, 2020, Advanced materials.

Elucidating the origins of multimode vibrational coherences of polyatomic molecules induced by intense laser fields

Minghui Yang, Z. Loh, Lin Wang, 2017, Nature Communications.

Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.

Jun Li, Hua Guo, Jun Yu Li, 2015, The Journal of chemical physics.

Breakdown of the vibrationally adiabatic approximation in the early-barrier CH3 + HBr → CH4 + Br reaction

Hongwei Song, Minghui Yang, Yan Wang, 2017, Theoretical Chemistry Accounts.

Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity.

Hua Guo, Bin Jiang, Daiqian Xie, 2016, Chemical Society reviews.

A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration

Hua Guo, Minghui Yang, Jun Li, 2014, Theoretical Chemistry Accounts.

A seven-dimensional quantum study of the H+CH4 reaction

Minghui Yang, Dong H. Zhang, Minghui Yang, 2002 .

Full-dimensional quantum dynamics study of the H2 + C2H → H + C2H2 reaction on an ab initio potential energy surface.

Dong H. Zhang, Minghui Yang, Kejie Shao, 2016, The Journal of chemical physics.

Competition between the H- and D-atom transfer channels in the H2O+ + HD reaction: reduced-dimensional quantum and quasi-classical studies.

Hongwei Song, Hua Guo, Minghui Yang, 2017, Physical chemistry chemical physics : PCCP.

A novel hybrid machine learning model for predicting rate constants of the reactions between alkane and CH3 radical

Minghui Yang, H. Song, Jinhui Yu, 2022, Fuel.

Kinetic and dynamic studies of the H3++ CO → H2+ HCO+/HOC+reaction on a high-levelab initiopotential energy surface

Hongwei Song, Minghui Yang, Yongfa Zhu, 2019, The Journal of Chemical Physics.

Theoretical studies for the N2-N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies.

Minghui Yang, Yunpeng Lu, R. Zheng, 2011, The Journal of chemical physics.

Full-dimensional quantum calculations of the vibrational states of H5(+).

Hongwei Song, Minghui Yang, Soo-Y. Lee, 2013, The Journal of chemical physics.

Investigating the influence of intramolecular bond lengths on the intermolecular interaction of H2-AgCl complex: Binding energy, intermolecular vibrations, and isotope effects.

Minghui Yang, R. Zheng, Limin Zheng, 2019, The Journal of chemical physics.

Ab initio potential energy surface and rovibrational spectra of He–CO2

Minghui Yang, D. Xie, G. Yan, 1998 .

Predicting Rate Constants of Hydroxyl Radical Reactions with Alkanes Using Machine Learning

Minghui Yang, Junhui Lu, Hongwei Song, 2021, J. Chem. Inf. Model..

Machine learning of the rate constants for the reaction between alkanes and hydrogen/oxygen atom

Hongwei Song, Jinhui Yu, Junhui Lu, 2019, Commun. Inf. Syst..

Theoretical studies of the N2O van der Waals dimer: ab initio potential energy surface, intermolecular vibrations and rotational transition frequencies.

Minghui Yang, H. Fu, Soo-Y. Lee, 2011, The Journal of chemical physics.

Final State-Resolved Dynamics of the H3+ + CO → H2 + HCO+/HOC+ Reaction: A Quasi-Classical Trajectory Study.

Hongwei Song, Minghui Yang, Yongfa Zhu, 2020, The journal of physical chemistry. A.

Rovibrational bound states of the Ne–OCS complex

Minghui Yang, D. Xie, G. Yan, 1998 .

Ab initio potential energy surface of NeOCS

Minghui Yang, D. Xie, G. Yan, 1997 .

Structure-guided post-SELEX optimization of an ochratoxin A aptamer

Conggang Li, Maili Liu, Qiang Zhao, 2019, Nucleic acids research.

Seven-dimensional quantum dynamics study of the O(3P)+CH4 reaction.

Minghui Yang, Dong H. Zhang, Minghui Yang, 2007, The Journal of chemical physics.

Vibrational enhancement in the dynamics of ammonia dissociative chemisorption on Ru(0001).

Hua Guo, Minghui Yang, D. Xie, 2018, The Journal of chemical physics.

Quantum dynamics of the D2+OH reaction

Minghui Yang, Dong H. Zhang, Minghui Yang, 2002 .

An ab initio potential energy surface of Ne–LiH

Yuhui Lu, Minghui Yang, D. Xie, 2000 .

First-principles study of magnetism in some novel MXene materials

S. Du, Minghui Yang, Qing Huang, 2020, RSC advances.

Theoretical studies of potential energy surface and rotational spectra of Xe-H(2)O van der Waals complex.

Minghui Yang, Lin Wang, 2008, The Journal of chemical physics.

Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates.

S. Du, Minghui Yang, Qing Huang, 2018, The journal of physical chemistry. B.

Seven-dimensional quantum dynamics study of the H+NH3-->H2+NH2 reaction.

Minghui Yang, J. Corchado, Minghui Yang, 2007, The Journal of chemical physics.

Continuous configuration time-dependent self-consistent field method for polyatomic quantum dynamical problems.

Dong H. Zhang, W. Bao, Minghui Yang, 2005, The Journal of chemical physics.

Reaction Dynamics of Polyatomic Systems: FROM A + BCD → AB + CD to X + YCZ3 → XY + CZ3

Dong H. Zhang, Minghui Yang, Soo-Y. Lee, 2004 .

Dynamics and kinetics of the reaction OH + H2S → H2O + SH on an accurate potential energy surface.

Hongwei Song, Minghui Yang, Yongfa Zhu, 2018, Physical chemistry chemical physics : PCCP.

Facile Access to Twisted Intramolecular Charge-Transfer Fluorogens Bearing Highly Pretwisted Donor-Acceptor Systems Together with Readily Fine-Tuned Charge-Transfer Characters.

Minghui Yang, Junsheng Yu, Daibing Luo, 2017, Small.

Theoretical studies of the CO2-N2O van der Waals complex: ab initio potential energy surface, intermolecular vibrations, and rotational transition frequencies.

Minghui Yang, Soo-Y. Lee, Yunpeng Lu, 2013, Journal of Chemical Physics.

Tracking Ultrafast Bond Dissociation Dynamics at 0.1 Å Resolution by Femtosecond Extreme Ultraviolet Absorption Spectroscopy.

Minghui Yang, Yunpeng Lu, Z. Loh, 2018, The journal of physical chemistry letters.

Study of ultrafast dynamics of 2-picoline by time-resolved photoelectron imaging.

Minghui Yang, Rongshu Zhu, Yuzhu Liu, 2011, The Journal of chemical physics.

Ultrafast dissociative ionization and large-amplitude vibrational wave packet dynamics of strong-field-ionized di-iodomethane.

Minghui Yang, Yunpeng Lu, Z. Loh, 2019, The Journal of chemical physics.

Charge-transfer-featured materials-promising hosts for fabrication of efficient OLEDs through triplet harvesting via triplet fusion.

Minghui Yang, Junsheng Yu, Y. Huang, 2014, Chemical communications.

Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine-dimensional treatment.

Hua Guo, Hongwei Song, Bin Jiang, 2016, The Journal of chemical physics.

Mode selectivity in methane dissociative chemisorption on Ni(111)

Hua Guo, B. Jiang, Minghui Yang, 2013 .

Accuracy of the centrifugal sudden approximation in the H+H2O reaction and accurate integral cross sections for the H+H2O→H2+OH abstraction reaction

Minghui Yang, Dong H. Zhang, Minghui Yang, 2002 .

Spectroscopy and potential energy surface of the H2-CO2 van der Waals complex: experimental and theoretical studies.

Dong H. Zhang, Minghui Yang, A. McKellar, 2007, Physical chemistry chemical physics : PCCP.

Accelerating modified Shepard interpolated potential energy calculations using graphics processing units

Hong Fu, Limin Zheng, Minghui Yang, 2013, Comput. Phys. Commun..

The regulation mechanism of phosphorylation and mutations in intrinsically disordered protein 4E-BP2.

Minghui Yang, Mojie Duan, Ke Wang, 2020, Physical chemistry chemical physics : PCCP.

Adsorption Behaviors and Phase Equilibria for Clathrate Hydrates of Sulfur- and Nitrogen-Containing Small Molecules

S. Du, Minghui Yang, Qing Huang, 2018, The Journal of Physical Chemistry C.

Tracking the energy flow in the hydrogen exchange reaction OH + H2O → H2O + OH.

Jun Yu Li, Hongwei Song, Minghui Yang, 2018, Physical chemistry chemical physics : PCCP.

The Observation of Ligand-Binding-Relevant Open States of Fatty Acid Binding Protein by Molecular Dynamics Simulations and a Markov State Model

Minghui Yang, Mojie Duan, Yuee Guo, 2019, International journal of molecular sciences.

Structure-Based Reaction Descriptors for Predicting Rate Constants by Machine Learning: Application to Hydrogen Abstraction from Alkanes by CH3/H/O Radicals

Minghui Yang, Hongwei Song, Jinhui Yu, 2023, J. Chem. Inf. Model..

Free‐base porphyrins as CEST MRI contrast agents with highly upfield shifted labile protons

M. McMahon, Maili Liu, Minghui Yang, 2019, Magnetic resonance in medicine.

Machine learning rate constants of hydrogen abstraction reactions between ester and H atom

Minghui Yang, H. Song, Shanshan Ruan, 2023, Combustion and Flame.

State-to-State Mode Specificity in F + CHD3 → HF/DF + CD3/CHD2 Reaction.

Hua Guo, B. Jiang, Minghui Yang, 2016, The journal of physical chemistry. A.

Six-dimensional and seven-dimensional quantum dynamics study of the OH + CH4 → H2O + CH3 reaction.

Hongwei Song, Minghui Yang, Soo-Y. Lee, 2013, The Journal of chemical physics.

Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface.

Jun Yu Li, Hongwei Song, Hua Guo, 2016, The Journal of chemical physics.

Nine-dimensional quantum dynamics study of the H₂ + NH₂ → H + NH₃ reaction: a rigorous test of the sudden vector projection model.

Jun Yu Li, Hongwei Song, Hua Guo, 2014, Physical chemistry chemical physics : PCCP.

Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 → H2 + NH2 reaction.

Hongwei Song, Hua Guo, Minghui Yang, 2016, The Journal of chemical physics.

A hybrid CPU/GPU method for Hartree-Fock self-consistent-field calculation.

Minghui Yang, Yingfeng Zhang, Ji Qi, 2023, Journal of Chemical Physics.

Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.

Jun Yu Li, Hua Guo, Minghui Yang, 2015, The Journal of chemical physics.

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O((3)P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects.

W. Green, Minghui Yang, Y. V. Suleimanov, 2013, The journal of physical chemistry letters.

Theoretical study of the F(2P) + NH3→ HF + NH2 reaction on an accurate potential energy surface: dynamics and kinetics.

Hongwei Song, Minghui Yang, Yongfa Zhu, 2019, Physical chemistry chemical physics : PCCP.

Breakdown of the spectator model for the OH bonds in studying the H+H2O reaction.

Minghui Yang, Dong H. Zhang, Minghui Yang, 2002, Physical review letters.