张怀玉｜河北师范大学｜学者主页

2026

“In Situ” Orbital Correlations

Xuhui Lin, Huaiyu Zhang, Changwei Wang, Zexing Cao, Yirong Mo

Accounts of Chemical Research

DOI

2026

Bonding Nature of B2L2-SiR2 (L = NHC, Silylene; R = H, Cl): Metallomimetic, Silylene, or Diboryne?

Huaiyu Zhang, Rui Ma, Huixuan Sun, Jinshuai Song, Yandong Duan, Yirong Mo

Inorganic Chemistry

DOI

2025

Distinct Difference in the Geometries of NCCL – Anions (L = N 2 , CO, CS): A Balance Between π Conjugation and Steric Repulsion

Jia Wei, Rui Ma, Jinshuai Song, Yandong Duan, Xiaoyan Li, Huaiyu Zhang, Yirong Mo

Inorganic Chemistry

DOI

2025

Coumarin Ligands Regulate Excited-State Intersystem Crossing Processes of Ir(III)-Based Transition Metal Complexes

Xi Zhao, Huaiyu Zhang, Yanli Zeng, Ganglong Cui, Wen‐Kai Chen

The Journal of Physical Chemistry A

DOI

2025

Abnormally Long O–O Bond in trans-HOON: An Exemplary Charge-Shift Bond

Huaiyu Zhang, Jia Wei, Rui Ma, Jinshuai Song, Wei Wu, Yirong Mo

The Journal of Physical Chemistry A

DOI

2024

Lewis Base and Metal Cation-Assisted Isomerization of Disilyne

Huaiyu Zhang, Xinyu Li, Qingrui Lu, Jinshuai Song, Yandong Duan, Yanli Zeng, Yirong Mo

Organometallics

DOI

2023

Halogen bond catalysis of the [4+2] cycloaddition reaction of 2-alkenylindoles: catalytic modes and stereoselectivity.

Ying Li, Chang Zhao, Huaiyu Zhang, Yanli Zeng

Physical Chemistry, Chemical Physics - PCCP

DOI

2023

Captodative Effect Facilitates the Excitation in Diboron Molecule (CAAC)2B2(SH)2.

Huaiyu Zhang, Yating Wang, Qingrui Lu, Jinshuai Song, Yan-Dong Duan, Yan-Li Zeng, Y. Mo

Chemistry

DOI

2023

Stretched Central Double Bonds in Dialumene and Disilene by Amino Substituents: A Case of Lone Pair Repulsion.

Huaiyu Zhang, Yating Wang, Qingrui Lu, Jinshuai Song, Yan-Dong Duan, Yan-Li Zeng, Y. Mo

Chemistry

DOI

2022

计算化学实验线上线下混合教学模式的探究与实践

李晓艳，张怀玉，孟令鹏，曾艳丽

《大学化学》

2022

Atomically dispersed cerium sites in carbon-doped boron nitride for photodriven CO2 reduction: Local polarization and mechanism insight

Jingkuo Guo, Yandong Duan, Tianjiao Wu, Wanyu Zhang, Lin Wang, Yumei Zhang, Qingzhi Luo, Qiong Lu, Yaqian Zhang, Hui-Ying Mu, Huaiyu Zhang, Qiqi Han, Desong Wang

Applied Catalysis B: Environmental

DOI

2022

Optimization of potential non-covalent inhibitors for the SARS-CoV-2 main protease inspected by a descriptor of the subpocket occupancy

Yujia Sun, Bodi Zhao, Yuqi Wang, Zitong Chen, Huaiyu Zhang, Lingbo Qu, Yuan Zhao, Jinshuai Song

Physical Chemistry Chemical Physics

DOI

2022

Exploration and Practice of Mixed Online/Offline Teaching in Computational Chemistry Laboratory

Xiao-Yan Li, Huaiyu Zhang, Ling-Peng Meng, Yan-Li Zeng

Daxue Huaxue

DOI

2020

Insight into the halogen-bonding interactions in the C6F5X···ZH3 (X = Cl, Br, I; Z = N, P, As) and C6F5I···Z (Ph)3 (Z = N, P, As) complexes

Naying Ping, Huaiyu Zhang, Lingpeng Meng, Yanli Zeng

Structural Chemistry

DOI

2020

Two Push-Pull Channels Enhance the Dinitrogen Activation by Borylene Compounds.

Huaiyu Zhang, Rui Yuan, Wei Wu, Y. Mo

Chemistry

DOI

2020

Electronic structure of triangular M3 (M = B, Al, Ga): nonclassical three-center two electron π bond and σ delocalization.

Guangxia Li, Ling-Peng Meng, Huaiyu Zhang, Xiao-Yan Li, Yan-Li Zeng

Physical Chemistry, Chemical Physics - PCCP

DOI

2020

Side-On versus End-On Binding Modes between Metal Cations and (NHC)AlAl(NHC)

Huaiyu Zhang, Rui Yuan, Jinshuai Song, Xiao-Yan Li, Yan-Li Zeng, Y. Mo

DOI

2019

A strong dependence of the CH3 internal rotation barrier on conformation in thioacetic acid: Microwave measurements and an energy decomposition analysis

C. J. Smith, Anna K. Huff, Huaiyu Zhang, Yirong Mo, Kenneth R. Leopold

The Journal of Chemical Physics

DOI

2018

Performance of the VBSCF method for pericyclic and π bond shift reactions

Huaiyu Zhang, Chen Zhou, Yirong Mo, Wei Wu

Journal of Computational Chemistry

DOI

2018

The Transition‐Metal‐Like Behavior of B2(NHC)2 in the Activation of CO: HOMO–LUMO Swap Without Photoinduction

Huaiyu Zhang, Zexing Cao, Wei Wu, Yirong Mo

Angewandte Chemie

DOI

2018

Tautomerism of protonated imidazoles: A perspective from ab initio valence bond theory

Huaiyu Zhang, Wei Wu, Yirong Mo

Tetrahedron

DOI

2018

VERY DIFFERENT CH3 INTERNAL ROTATION BARRIERS IN THE SYN- AND ANTI- FORMS OF THIOACETIC ACID: MICROWAVE MEASUREMENTS AND ENERGY DECOMPOSITION ANALYSIS

CJ Smith, Yirong Mo, Huaiyu Zhang, Ken Leopold, Anna K. Huff

International Symposium on Molecular Spectroscopy (ISMS)

DOI

2017

分子内相互作用的理论研究

张怀玉

《厦门大学》

2017

Study of proton-coupled electron transfer (PCET) with four explicit diabatic states at the ab initio level

Huaiyu Zhang, Wei Wu, Y. Mo

DOI

2017

A Critical Check for the Role of Resonance in Intramolecular Hydrogen Bonding.

Xiao-Yu Jiang, Huaiyu Zhang, Wei Wu, Y. Mo

Chemistry

DOI

2017

The Origin of the Non-Additivity in Resonance-Assisted Hydrogen Bond Systems.

Xuhui Lin, Huaiyu Zhang, Xiao-Yu Jiang, Wei Wu, Y. Mo

Journal of Physical Chemistry A

DOI

2016

Drastic Deprotonation Reactivity Difference of 3- and 5-Alkylpyrazole Isomers, Their I2-Catalyzed Thermal Isomerization, and Telescoping Synthesis of 3,5-Dialkylpyrazoles: The "Adjacent Lone Pair Effect" Demystified.

B. M. Ahmed, Huaiyu Zhang, Y. Mo, Gellert Mezei

Journal of Organic Chemistry

DOI

2016

Cover Picture: Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin (Chem. Eur. J. 22/2016)

Huaiyu Zhang, Wei Wu, B. M. Ahmed, Gellert Mezei, Y. Mo

DOI

2016

Intramolecular multi-bond strain: the unrecognized side of the dichotomy of conjugated systems

Y. Mo, Huaiyu Zhang, Peifeng Su, P. Jarowski, Wei Wu

Chemical Science

DOI

2016

Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin.

Huaiyu Zhang, Wei Wu, B. M. Ahmed, Gellert Mezei, Y. Mo

Chemistry

DOI

2016

Electron conjugation versus π-π repulsion in substituted benzenes: why the carbon-nitrogen bond in nitrobenzene is longer than in aniline.

Huaiyu Zhang, Xiao-Yu Jiang, Wei Wu, Y. Mo

Physical Chemistry, Chemical Physics - PCCP

DOI

2016

Why Do Enolate Anions Favor O-Alkylation over C-Alkylation in the Gas Phase? The Roles of Resonance and Inductive Effects in the Gas-Phase SN2 Reaction between the Acetaldehyde Enolate Anion and Methyl Fluoride.

Christian Seitz, Huaiyu Zhang, Y. Mo, J. Karty

Journal of Organic Chemistry

DOI

2014

The V state of ethylene: valence bond theory takes up the challenge

Wei Wu, Huaiyu Zhang, Benoît Braïda, S. Shaik, P. Hiberty

Theoretical Chemistry accounts

DOI

2014

Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference.

Zhen-Hua Chen, Xun Chen, Fu-Ming Ying, Jun-Jing Gu, Huaiyu Zhang, Wei Wu

Journal of Chemical Physics

DOI

2014

Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories.

Huaiyu Zhang, D. Danovich, Wei Wu, Benoît Braïda, P. Hiberty, S. Shaik

Journal of Chemical Theory and Computation

DOI

精选作品

期刊论文

“In Situ” Orbital Correlations

Bonding Nature of B2L2-SiR2 (L = NHC, Silylene; R = H, Cl): Metallomimetic, Silylene, or Diboryne?

Distinct Difference in the Geometries of NCCL – Anions (L = N 2 , CO, CS): A Balance Between π Conjugation and Steric Repulsion

Coumarin Ligands Regulate Excited-State Intersystem Crossing Processes of Ir(III)-Based Transition Metal Complexes

Abnormally Long O–O Bond in trans-HOON: An Exemplary Charge-Shift Bond

Lewis Base and Metal Cation-Assisted Isomerization of Disilyne

Halogen bond catalysis of the [4+2] cycloaddition reaction of 2-alkenylindoles: catalytic modes and stereoselectivity.

Captodative Effect Facilitates the Excitation in Diboron Molecule (CAAC)2B2(SH)2.

Stretched Central Double Bonds in Dialumene and Disilene by Amino Substituents: A Case of Lone Pair Repulsion.

计算化学实验线上线下混合教学模式的探究与实践

Atomically dispersed cerium sites in carbon-doped boron nitride for photodriven CO2 reduction: Local polarization and mechanism insight

Optimization of potential non-covalent inhibitors for the SARS-CoV-2 main protease inspected by a descriptor of the subpocket occupancy

Exploration and Practice of Mixed Online/Offline Teaching in Computational Chemistry Laboratory

Insight into the halogen-bonding interactions in the C6F5X···ZH3 (X = Cl, Br, I; Z = N, P, As) and C6F5I···Z (Ph)3 (Z = N, P, As) complexes

Two Push-Pull Channels Enhance the Dinitrogen Activation by Borylene Compounds.

Electronic structure of triangular M3 (M = B, Al, Ga): nonclassical three-center two electron π bond and σ delocalization.

Side-On versus End-On Binding Modes between Metal Cations and (NHC)AlAl(NHC)

A strong dependence of the CH3 internal rotation barrier on conformation in thioacetic acid: Microwave measurements and an energy decomposition analysis

Performance of the VBSCF method for pericyclic and π bond shift reactions

The Transition‐Metal‐Like Behavior of B2(NHC)2 in the Activation of CO: HOMO–LUMO Swap Without Photoinduction

Tautomerism of protonated imidazoles: A perspective from ab initio valence bond theory

VERY DIFFERENT CH3 INTERNAL ROTATION BARRIERS IN THE SYN- AND ANTI- FORMS OF THIOACETIC ACID: MICROWAVE MEASUREMENTS AND ENERGY DECOMPOSITION ANALYSIS

分子内相互作用的理论研究

Study of proton-coupled electron transfer (PCET) with four explicit diabatic states at the ab initio level

A Critical Check for the Role of Resonance in Intramolecular Hydrogen Bonding.

The Origin of the Non-Additivity in Resonance-Assisted Hydrogen Bond Systems.

Drastic Deprotonation Reactivity Difference of 3- and 5-Alkylpyrazole Isomers, Their I2-Catalyzed Thermal Isomerization, and Telescoping Synthesis of 3,5-Dialkylpyrazoles: The "Adjacent Lone Pair Effect" Demystified.

Cover Picture: Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin (Chem. Eur. J. 22/2016)

Intramolecular multi-bond strain: the unrecognized side of the dichotomy of conjugated systems

Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin.

Electron conjugation versus π-π repulsion in substituted benzenes: why the carbon-nitrogen bond in nitrobenzene is longer than in aniline.

Why Do Enolate Anions Favor O-Alkylation over C-Alkylation in the Gas Phase? The Roles of Resonance and Inductive Effects in the Gas-Phase SN2 Reaction between the Acetaldehyde Enolate Anion and Methyl Fluoride.

The V state of ethylene: valence bond theory takes up the challenge

Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference.

Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories.

会议论文

(BrCl) n=2～4 ,（ICl） n=2～4 和（IBr） n=2～4 复合物的卤键研究

The Combined Effect of the Repulsion and Conjugation in Tautomerism of Protonated Imidazoles

书籍章节

The Block-Localized Wavefunction (BLW) Method and Its Applications

研究方向