刘峰毅｜陕西师范大学｜学者主页

百晓学者学者目录

精选作品

期刊论文

2026

有机双荧光发射材料的研究进展

王刚，周云松，杨美玲，刘峰毅

《功能材料》

2026

氮气分子σ键与π键稳定性的再认识——兼论平均键能法的局限性

陈丹，刘峰毅

《中学化学》

2026

ESIPT-AIEgens: mechanistic decoding of packing driven fluorescence inversion in Schiff base aggregates using monomer-to-dimer crystal models

Faiza Farooq, Ya-Zhen Li, Qianqian Gong, Fengyi Liu

Journal of Photochemistry and Photobiology A: Chemistry

DOI

2026

Unveiling the Effect of π-Chain on Competitive Radiative and Non-Radiative Decay in Pyrene-Based Schiff Bases: ESIPT-AIE Fluorophores

Faiza Farooq, Weixu Li, Ya Liu, Lan Cai, Fengyi Liu

The Journal of Physical Chemistry A

DOI

2025

“站得高、讲得透、看得远”是讲好课的基本功——以结构化学课堂教学为例

王文亮，王渭娜，王素凡，刘峰毅，盛天，周涛，魏南

《大学化学》

2025

计算化学实验助力有机反应机理学习——以HCl与不对称烯烃的亲电加成反应为例

王渭娜，冯丽霞，刘峰毅，王文亮

《大学化学》

2025

A novel probe of photochemical reaction mechanisms of sulfine from vertical and adiabatic excitations: Nonadiabatic molecular dynamics simulation.

Ya-Zhen Li, Fengyi Liu, Jun Gao, Chaoyuan Zhu

Journal of Chemical Physics

DOI

2024

“抽取共性–讲透典型–衍生个性”，构建晶体结构知识点图谱

王渭娜，刘峰毅，王文亮

《大学化学》

2024

问题链教学法在结构化学教学中的应用——共轭分子休克尔分子轨道法

王渭娜，刘峰毅，王文亮

《化学教育(中英文)》

2024

What Happens to a Pyrrole Hemithioindigo Photoswitch Trapped in a Fluorescent Protein?

Kaiyue Ding, Qianqian Gong, Gang Wang, Chengxing Cui, Fengyi Liu

Journal of Physical Chemistry B

DOI

2024

How Do the Position and Number of Methyl Substituents Affect the Photochemical Process of Criegee Intermediate? Trajectory Surface-Hopping Dynamics of Four-Carbon CIs.

Ximei Geng, Ya-Zhen Li, Jia-Wei Yang, Fengyi Liu

Journal of Physical Chemistry A

DOI

2023

介绍一种关于四重映轴S4及四重反轴I4独立性的简洁推导

王渭娜，刘峰毅，王文亮

《大学化学》

2023

多参考态从头算方法在结构化学教学中的应用探索：以第二周期同核双原子分子为例

刘峰毅，钟怡，王渭娜，王文亮

《大学化学》

2023

Theoretical Insights into Aggregation-Induced Emission with the Ionic π Fluorophore: The Importance of Choosing the Dimer QM Model in the ONIOM Study

Qianqian Gong, Yazhen Li, Xiaoke Nie, Fengyi Liu

The Journal of Physical Chemistry A

DOI

2023

Revisiting photocyclization of the donor–acceptor stenhouse adduct: missing pieces in the mechanistic jigsaw discovered

Yazhen Li, Chaoyuan Zhu, Feng Long Gu, Fengyi Liu

Physical Chemistry Chemical Physics

DOI

2022

结构化学课程教学中融入思政元素的探索

王渭娜，刘峰毅，王文亮

《大学化学》

2022

Controlling the Excited-State Relaxation for Tunable Single-Molecule Dual Fluorescence in Both the Solution and Film States

Gang Wang, Nannan Ding, Hongxing Hao, Qingwei Jiang, Qianqian Feng, Ke Liu, Chunxia Hua, Hong-Tao Bian, Yu Fang, Fengyi Liu

Journal of Materials Chemistry C

DOI

2022

Unveiling the Aggregation-Induced Emission (AIE) Mechanism and the Effect of Substituents on Luminescence Properties for Salicylaldehyde Azine Derivatives with Intramolecular Hydrogen Bond

Qianqian Gong, Yazhen Li, Hongjuan Wang, Gang Wang, Qianqian Feng, Yi Ping Zhong, Fengyi Liu

The Journal of Physical Chemistry C

DOI

2022

The photoisomerization mechanism of methacrolein oxide (MACR-OO): the cyclic dioxole formation pathway revealed

Jiawei Yang, Yazhen Li, Makroni Lily, Fengyi Liu

Physical Chemistry Chemical Physics

DOI

2021

The catalytic effects of H2O , basic and acidic catalysts on the gas‐phase hydrolysis mechanism of carbonyl fluoride ( CF2O )

Yousong Lu, Tianlei Zhang, Makroni Lily, Weina Wang, Weina Wang, Fengyi Liu, Wenliang Wang, Wenliang Wang

International Journal of Quantum Chemistry

DOI

2021

Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical, fate of CH2FC•HOH radical and ozone formation potential

Makroni Lily, Shemphang Hynniewta, Balaganesh Muthiah, Wenliang Wang, Asit Kumar Chandra, Fengyi Liu

Atmospheric Environment

DOI

2020

甲基乙烯基克里奇中间体的激发态动力学:不同的圆锥交叉点决定顺反构型的不同无辐射弛豫通道（英文）

李亚珍，杨佳伟，Lily Makroni，王文亮，刘峰毅

Chinese Journal of Chemical Physics

2020

Differentiation of alkyl radicals: A route through chemical graph theory

Subhojyoti Chatterjee, Fengyi Liu, Feng Wang

International Journal of Quantum Chemistry

DOI

2020

An Intuitive Electric-field Contribution Decomposition Model for Chemical Processes and Its Applications on Diels-Alder Reactions

Fengyi Liu, Minjuan Liu

Chemical Research in Chinese Universities

DOI

2020

Atmospheric chemistry of CHF2CF2OCH2CF3: Reactions with Cl atoms, fate of CHF2CF2OC•HCF3 radical, formation of OH radical and Criegee Intermediate

Makroni Lily, Bidisha Baidya, Wenliang Wang, Fengyi Liu, Asit Kumar Chandra

Atmospheric Environment

DOI

2020

Fluorescence Toggling Mechanism of Photochromic Phenylhydrazones: N–N Single Bond Rotation-Assisting E/Z Photoisomerization Differs from Imine

Gang Wang, Yazhen Li, Tingting Song, Congdi Shang, Jiawei Yang, Makroni Lily, Yu Fang, Fengyi Liu

The Journal of Physical Chemistry A

DOI

2020

Trajectory surface-hopping dynamics of light-driven imine switches

Qianqian Gong, Yazhen Li, Fengyi Liu

Chemical Physics Letters

DOI

2020

Perylene Bisimide and Naphthyl‐Based Molecular Dyads: Hydrogen Bonds Driving Co‐planarization and Anomalous Temperature‐Response Fluorescence

Congdi Shang, Gang Wang, Ke Liu, Qingwei Jiang, Fengyi Liu, Pi‐Tai Chou, Yu Fang

Angewandte Chemie

DOI

2020

Hydrogen bond, ring tension and π-conjugation effects: methyl and vinyl substitutions dramatically change the photodynamics of Criegee intermediates

Yazhen Li, Qianqian Gong, Jiawei Yang, Qianqian Feng, Tingting Song, Wenliang Wang, Fengyi Liu

Physical Chemistry Chemical Physics

DOI

2019

二芳基乙烯类化合物的光致关环及重排过程的理论研究

郭妮，李苑莹，李亚珍，刘峰毅

《中国科学:化学》

2019

Role of glycine on sulfuric acid-ammonia clusters formation: Transporter or participator

Danfeng Li, Dongping Chen, Fengyi Liu, Wenliang Wang

Journal of Environmental Sciences

DOI

2019

Deciphering the Mechanism of Aggregation-Induced Emission of a Quinazolinone Derivative Displaying Excited-State Intramolecular Proton-Transfer Properties: A QM, QM/MM, and MD Study

Hongjuan Wang, Qianqian Gong, Gang Wang, Jingshuang Dang, Fengyi Liu

Journal of Chemical Theory and Computation

DOI

2019

Exploring the Mechanism of a Chiral N‐Alkyl Imine‐Based Light‐Driven Molecular Rotary Motor at MS‐CASPT2//CASSCF and MS‐CASPT2//(TD) DFT Levels

Yuanying Li, Wenliang Wang, Fengyi Liu

Chemistry - A European Journal

DOI

2019

Atmospheric implications of hydration on the formation of methanesulfonic acid and methylamine clusters: A theoretical study

Dongping Chen, Danfeng Li, Changwei Wang, Yi Luo, Fengyi Liu, Wenliang Wang

Chemosphere

DOI

2019

Formation mechanism of methanesulfonic acid and ammonia clusters: A kinetics simulation study

Dongping Chen, Danfeng Li, Changwei Wang, Fengyi Liu, Wenliang Wang

Atmospheric Environment

DOI

2019

Reaction mechanism and kinetics of Criegee intermediate CH2OO with CH2 = C(CH3)CHO

Cai Jie, Yousong Lu, Weina Wang, Long Chen, Fengyi Liu, Wenliang Wang

Computational and Theoretical Chemistry

DOI

2019

Theoretical study on photo-induced ring closure and rearrangement of diarylethenes

Ni Guo, Yazhen Li, Yuanying Li, Fengyi Liu

Scientia Sinica Chimica

DOI

2019

Atmospheric Chemistry of Enols: Vinyl Alcohol + OH + O 2 Reaction Revisited

Xiaoyang Lei, Weina Wang, Weina Wang, Cai Jie, Changwei Wang, Fengyi Liu, Wenliang Wang, Wenliang Wang

The Journal of Physical Chemistry A

DOI

2018

含BN旋转轴的光驱动分子马达的理论设计和机理研究

郭妮，王斌，刘峰毅

《化学学报》

2018

Criegee中间体RCHOO（R=H,CH3）与NO2反应机理及大气中HNO3的形成

周丽婷，雷小洋，王渭娜，陈东平，刘峰毅，王文亮

《高等学校化学学报》

2018

Theoretical Design and Mechanistic Study on a Light-Driven Molecular Rotary Motor with B=N Axis

Ni Guo, Bin Wang, Fengyi Liu

《化学学报》

DOI

2018

Quantum chemical studies of the OH-initiated oxidation reactions of propenols in the presence of O2

Xiaoyang Lei, Dongping Chen, Weina Wang, Weina Wang, Fengyi Liu, Wenliang Wang, Wenliang Wang

Molecular Physics

DOI

2018

Photochemistry of the Simplest Criegee Intermediate, CH2OO: Photoisomerization Channel toward Dioxirane Revealed by CASPT2 Calculations and Trajectory Surface-Hopping Dynamics

Yazhen Li, Qianqian Gong, Ling Yue, Wenliang Wang, Fengyi Liu

The Journal of Physical Chemistry Letters

DOI

2018

Impact of the acidic group on the hydrolysis of 2-dinitromethylene-5,5-dinitropyrimidine-4,6-dione

Kuan Wang, Jian‐Gang Chen, Zhan-Bin Nie, Zhao‐Tie Liu, Zhao-Tie Liu, Yueping Ji, Bozhou Wang, Fengyi Liu, Zhong-Wen Liu, Zhong-Wen Liu, Wenliang Wang, Jian Lü

RSC Advances

DOI

2017

基于Tb(Ⅲ)配合物的“turn on”型荧光探针的制备及其对有机磷化合物的传感识别

全静苗，雷海瑞，刘峰毅，严军林，刘静，房喻

《中国科学:化学》

2017

Criegee中间体RCHOO（R=H,CH3）与NCO的反应机理

马倩，王渭娜，赵强莉，刘峰毅，王文亮

《高等学校化学学报》

2017

Tuning of energetics and reaction mechanism of water-assisted intramolecular proton transfer of 7-azaindole by external electric field applied in various directions: a TD-DFT study

Yazhen Li, Yuanying Li, Qingqing Su, Bin Wang, Ni Guo, Fengyi Liu

Theoretical Chemistry Accounts

DOI

2017

Computational study on mechanisms of C2H5O2+OH reaction and properties of C2H5O3H complex

Yanli Liu, Long Chen, Dongping Chen, Weina Wang, Weina Wang, Fengyi Liu, Wenliang Wang, Wenliang Wang

Chemical Research in Chinese Universities

DOI

2017

Oligomerization reactions for precursors to secondary organic aerosol: Comparison between two formation mechanisms for the oligomeric hydroxyalkyl hydroperoxides

Qiangli Zhao, Weina Wang, Fengyi Liu, Jian Lü, Wenliang Wang

Atmospheric Environment

DOI

2017

Combining the Advantages of Alkene and Azo E–Z Photoisomerizations: Mechanistic Insights into Ketoimine Photoswitches

Qingqing Su, Yuanying Li, Bin Wang, Minjuan Liu, Hongjuan Wang, Wenliang Wang, Fengyi Liu

The Journal of Physical Chemistry A

DOI

2017

Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity

Qiangli Zhao, Fengyi Liu, Weina Wang, Weina Wang, Chunying Li, Jian Lü, Wenliang Wang, Wenliang Wang

Physical Chemistry Chemical Physics

DOI

2016

电子效应调控丁烯二腈光分子开关的CASSCF和MS-CASPT2理论研究

曹丹，李苑莹，苏青青，王斌，刘峰毅，王文亮

《高等学校化学学报》

2016

Criegee中间体CH3CHOO与OH自由基反应机理的理论研究

高志芳，王渭娜，马倩，刘峰毅，王文亮

《高等学校化学学报》

2016

Criegee中间体CH3CHOO与H2O反应机理及酸催化效应

高志芳，周丽婷，王渭娜，刘峰毅，王文亮

《物理化学学报》

2016

电子效应调控1,2-二氰基-1,2-二噻吩基乙烯的光异构化反应

曹丹，王斌，李苑莹，苏青青，李亚珍，郭妮，刘峰毅

《陕西师范大学学报(自然科学版)》

2016

Different conical intersections control nonadiabatic photochemistry of fluorene light-driven molecular rotary motor: A CASSCF and spin-flip DFT study

Yuanying Li, Fengyi Liu, Bin Wang, Qingqing Su, Wenliang Wang, Keiji Morokuma

The Journal of Chemical Physics

DOI

2016

Exploring the Mechanism of Fluorescence Quenching and Aggregation-Induced Emission of a Phenylethylene Derivative by QM (CASSCF and TDDFT) and ONIOM (QM:MM) Calculations

Bin Wang, Xiaojuan Wang, Wenliang Wang, Fengyi Liu

The Journal of Physical Chemistry C

DOI

2016

Water-catalyzed decomposition of the simplest Criegee intermediate CH2OO

Long Chen, Wenliang Wang, Weina Wang, Weina Wang, Weina Wang, Yanli Liu, Fengyi Liu, Ning Liu, Bozhou Wang

Theoretical Chemistry Accounts

DOI

2016

Insight into the acidic group-induced nitration mechanism of 2-methyl-4,6-dihydroxypyrimidine (MDP) with nitronium

Kuan Wang, Jian‐Gang Chen, Bozhou Wang, Yueping Ji, Fengyi Liu, Zhao‐Tie Liu, Zhao-Tie Liu, Wenliang Wang, Zhong-Wen Liu, Zhong-Wen Liu, Zhengping Hao, Jian Lü

RSC Advances

DOI

2015

FOX-12制备过程的反应机理及动力学

王宽，陈建刚，王伯周，吕剑，王文亮，刘峰毅，周诚，廉鹏，刘忠文，刘昭铁

《高等学校化学学报》

2015

Molecular stacking character and charge transport properties of tetrabenzoheptacenes derivatives: the effects of nitrogen doping and phenyl substitution

Lin Guan, Wenliang Wang, Rong Shao, Fengyi Liu, Shiwei Yin

Journal of Molecular Modeling

DOI

2015

Theoretical study on the thermal decomposition and isomerization of 3-Me-1-heptyl radical

Long Chen, Zhifang Gao, Weina Wang, Weina Wang, Fengyi Liu, Jian Lü, Wenliang Wang, Wenliang Wang

Computational and Theoretical Chemistry

DOI

2015

The ONIOM Method and Its Applications

Lung Wa Chung, W. M. C. Sameera, Romain Ramozzi, Alister J. Page, Miho Hatanaka, Galina P. Petrova, Travis V. Harris, Xin Li, Zhuofeng Ke, Fengyi Liu, Hai-Bei Li, Lina Ding, Keiji Morokuma

Chemical Reviews

DOI

2015

Density functional theory study on the reaction of triazol-3-one with nitronium: direct nitration versus acidic group-induced nitration

Wang Kuan, Jian‐Gang Chen, Bozhou Wang, Fengyi Liu, Zhao‐Tie Liu, Zhong-Wen Liu, Wenliang Wang, Jinqiang Jiang, Zhengping Hao, Jian Lü

RSC Advances

DOI

2015

Kinetic and mechanistic investigations of the thermal decomposition of methyl-substituted cycloalkyl radicals

Long Chen, Wenliang Wang, Wenliang Wang, Weina Wang, Weina Wang, Chunying Li, Fengyi Liu, Jian Lü

RSC Advances

DOI

2008

XNCO(X=Cl,Br)异构化反应的量子化学研究

毕慧敏，游富英，刘峰毅

《河北师范大学学报(自然科学版)》

2005

无机叠氮化合物的实验和理论研究

刘峰毅

《北京化工大学》

会议论文

2019

基准比较(含时)密度泛函计算含B=N单元的有机共轭小分子基态和激发态的电子结构和化学键

陈丹，刘峰毅

《2019中国化学会第十五届全国计算（机）化学学术会议论文集》

DOI

2019

聚集诱导发光机理的理论研究

刘峰毅

《2019中国化学会第十五届全国计算（机）化学学术会议论文集》

DOI

2019

苯腙类分子光开关的异构化机理研究

王刚，刘峰毅

《2019中国化学会第十五届全国计算（机）化学学术会议论文集》

DOI

2019

Effects of Fluorine Substitution towards Reactivity of Criegee Intermediates with Carboxylic Acids: A Theoretical Perspective

Makroni Lily, Bidisha Baidya, Asit K Chandra, Fengyi Liu

《2019中国化学会第十五届全国计算（机）化学学术会议论文集》

DOI

2019

Photodynamics of Criegee Intermediates: The Effects of Methyl and Vinyl Substitution

Yazhen Li, Wenliang Wang, Fengyi Liu

《第十六届全国化学动力学会议摘要集》

DOI

2017

Criegee中间体RCHOO（R=H,CH 3 ）与NO 2 反应机理与大气中HNO 3 的形成

周丽婷，雷小洋，王渭娜，陈东平，刘峰毅，王文亮

《第十三届全国量子化学会议论文集——第三分会：量子、经典和统计反应动力学》

2017

光驱动分子马达与分子开关的机理、调控与分子设计

刘峰毅

《第十三届全国量子化学会议报告集》

2017

Criegee中间体的激发态光化学反应的CASPT2理论研究:解离、旋转异构与内转换

李亚珍，王文亮，刘峰毅

《第十三届全国量子化学会议论文集——第一分会：电子结构理论与计算方法》

2017

亚胺光驱动分子转动马达光异构化反应机理研究

李苑莹，刘峰毅，王文亮

《第十三届全国量子化学会议论文集——第一分会：电子结构理论与计算方法》

2017

Methyl substituents tuning the bimolecular Criegee intermediates reactions

Qiangli Zhao, Fengyi Liu, Weina Wang, Chunying Li, Jian Lü, Wenliang Wang

《第十三届全国量子化学会议论文集——第三分会：量子、经典和统计反应动力学》

2016

电场调控激发态亚水杨基苯胺C=N键旋转与质子转移过程

苏青青，刘峰毅

《中国化学会第30届学术年会-第十八分会：电子结构理论方法的发展与应用》

2016

苯乙烯衍生物在甲醇溶液中荧光猝灭及固体荧光增强机理探索

王斌，刘峰毅

《中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用》

2016

光驱动分子马达和分子开关的设计与理论调控

刘峰毅

《中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用》

2016

烷基亚胺光驱动分子转动马达的反应机理研究

李苑莹，刘峰毅，王文亮

《中国化学会第30届学术年会-第十八分会：电子结构理论方法的发展与应用》

2016

Criegee中间体RCHOO（R=H,CH 3 ）与NO 2 的反应机理

马倩，赵强莉，王渭娜，刘峰毅，王文亮

《中国化学会第30届学术年会-第四十四分会：化学动力学》

2016

(CH 3 ) 2 C=CH 2 臭氧化的中间产物与二次有机气溶胶形成的关联

赵强莉，刘峰毅，王文亮

《中国化学会第30届学术年会-第四十四分会：化学动力学》

2015

Revisiting the Working Mechanism for a Light-Driven Fluorene Motor: A Spin-Flip Density Functional Theory Study

Yuanying Li, Fengyi Liu, Bin Wang, Dan Cao, Qingqing Su, Wenliang Wang

《第十四届全国化学动力学会议会议文集》

2014

多烯光异构化反应中的锥形交叉及其在分子转动马达中的作用

刘峰毅，Keiji Morokuma

《中国化学会第29届学术年会摘要集——第15分会：理论化学方法和应用》

2014

光驱动分子转动马达中光化学和光物理过程

刘峰毅，Keiji Morokuma

《中国化学会第十二届全国量子化学会议论文摘要集》

2014

螺吡喃光致开环反应中的内转换和光致变色机理研究

刘峰毅，Keiji Morokuma

《中国化学会第29届学术年会摘要集——第39分会：化学动力学》

2014

Theoretical Studies on the Mechanisms and Kinetics of the Reaction between CH 3 CH 2 O and OH Radicals

Sha Guo, Weina Wang, Fengyi Liu, Wenliang Wang

《中国化学会第十二届全国量子化学会议论文摘要集》

2014

Charge Transport Properties of tetrabenzoheptacene: The Effects of nitrogen and Phenyl Substitutions

Lin Guan, Wenliang Wang, Caibin Zhao, Fengyi Liu

《中国化学会第29届学术年会摘要集——第15分会：理论化学方法和应用》

2005

B（N 3 ） 3 分解机理的DFT研究

刘峰毅，孟令鹏，郑世钧，王殿勋

《中国化学会第九届全国量子化学学术会议》

研究方向

理论与计算化学理论光化学

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