尚贞锋｜南开大学｜学者主页

2026

DFT Study of Ni–Al Bimetallic-Catalyzed Selective meta- C(sp2)–H Alkenylation of Pyridine: Mechanism and Regioselectivity

Ailin Gao, Jiaxin Lu, Qing Li, Zhenfeng Shang, Xiufang Xu

The Journal of Organic Chemistry

DOI

2026

DFT Study of Iron-Catalyzed [4 + 4] Cycloaddition of 1,3-Dienes: Mechanism and Diastereoselectivity

Baotong Huang, Zhenfeng Shang, Ruifang Li, Xiufang Xu

The Journal of Organic Chemistry

DOI

2026

DFT Study on Rhodium(III)-Catalyzed Redox-Neutral [3 + 2] Cyclization of Sulfoxonium Ylides with Alkynes: Mechanism and Solvent Effect

Yugui Qiu, Zhenfeng Shang, Xiufang Xu

The Journal of Organic Chemistry

DOI

2025

Mechanism and Selectivity of Iron-Catalyzed [4+2] Cycloadditions of Unactivated Dienes: A Computational Study

Yaxin Feng, Zhenfeng Shang, Ruifang Li, Xiufang Xu

The Journal of Physical Chemistry A

DOI

2025

Constructing a biomimetic TiOF 2 @PCN-222-Fe Z-scheme heterojunction using self-assembled L -cysteine for CO 2 visible light photoreduction

Yi Ping, Chuanjiao Wang, Changan Hou, Zhenfeng Shang, Danhong Wang

Materials Horizons

DOI

2024

DFT study on mechanism of nickel-catalyzed decarbonylative reductive alkylation of aroyl fluorides with alkyl bromides

Lijuan Liu, Zhenfeng Shang, Ruifang Li, Xiufang Xu

Tetrahedron Letters

DOI

2024

DFT Study on Mechanism of Ni–Al Bimetallic-Catalyzed C–H Cyclization to Construct Tricyclic Imidazoles: Roles of NHC Ligand and AlMe3

Cong Zhang, Guorong Li, Zhenfeng Shang, Ruifang Li, Xiufang Xu

The Journal of Organic Chemistry

DOI

2024

Density Functional Theory Study of the Mechanism of Ni-Catalyzed Carboxylation of Aryl C(sp2)–S Bonds with CO2: Computational Evidence for the Multifaceted Role of Additive Zn

Chen Zhang, Zhenfeng Shang, Ruifang Li, Xiufang Xu

The Journal of Organic Chemistry

DOI

2024

Density Functional Theory Study on the Mechanism of Nickel-Catalyzed 3,3-Dialkynylation of 2-Aryl Acrylamides Via Double Vinylic C–H Bond Activation

Ailin Gao, Zhenfeng Shang, Ruifang Li, Xiufang Xu

The Journal of Organic Chemistry

DOI

2023

DFT Study on the Mechanism of the Palladium-Catalyzed [3 + 2] Annulation of Aromatic Amides with Maleimides via Benzylic and meta-C–H Bond Activation: Role of the External Ligand Ac-Gly-OH

Guorong Li, Zhenfeng Shang, Ruifang Li, Xiufang Xu

The Journal of Organic Chemistry

DOI

2023

Mechanistic studies: Comparative investigation of nickel(0)-catalyzed selective decarbonylative cross-coupling of cyclic anhydrides with alkyl bromides or aryl triflates

Guorong Li, Chunhui Jiang, Zhenfeng Shang, Ruifang Li, Xiufang Xu

Tetrahedron Letters

DOI

2023

Computational Study of Iron-Catalyzed Intramolecular [2 + 2] Cycloaddition and Cycloisomerization of Enyne Acetates: Mechanism and Selectivity

Haoran Wang, Qingyang Zhou, Ailin Gao, Zhenfeng Shang, Ruifang Li, Xiufang Xu

The Journal of Organic Chemistry

DOI

2022

DFT study on the mechanism of selectively oxidative C(sp2)–H/C(sp3)–H cross-coupling of benzamides with amides by nickel catalyst: Oxidant-controlled regioselectivity

Cong Zhang, Zhenfeng Shang, Ruifang Li, Xiufang Xu

Tetrahedron Letters

DOI

2019

铱催化(5+2)环加成一步合成七元环的计算预测

周彧，尚贞锋，李瑞芳，许秀芳

《中国科学:化学》

2019

Mechanism of the Iron(0)-Catalyzed Hydrosilylation of Aldehydes: A Combined DFT and Experimental Investigation

Guilan Fan, Zhenfeng Shang, Ruifang Li, Sara Shafiei‐Haghighi, Qian Peng, Michael Findlater, Xiufang Xu

Organometallics

DOI

2018

Combining Quinone Cathode and Ionic Liquid Electrolyte for Organic Sodium-Ion Batteries

Xingchao Wang, Zhenfeng Shang, Aikai Yang, Qiu Zhang, Fangyi Cheng, Dianzeng Jia, Jun Chen

Chem

DOI

2018

Molecular Electrostatic Potential: A New Tool to Predict the Lithiation Process of Organic Battery Materials

Luojia Liu, Licheng Miao, Lin Li, Fujun Li, Yong Lü, Zhenfeng Shang, Jun Chen

The Journal of Physical Chemistry Letters

DOI

2018

Porphyrin‐Based Symmetric Redox‐Flow Batteries towards Cold‐Climate Energy Storage

Ting Ma, Zeng Pan, Licheng Miao, Chengcheng Chen, Mo Han, Zhenfeng Shang, Jun Chen

Angewandte Chemie

DOI

2018

The structure–electrochemical property relationship of quinone electrodes for lithium-ion batteries

Licheng Miao, Luojia Liu, Zhenfeng Shang, Yixin Li, Yong Lü, Fangyi Cheng, Jun Chen

Physical Chemistry Chemical Physics

DOI

2018

Mechanistic studies: enantioselective palladium( ii )-catalyzed intramolecular aminoarylation of alkenes by dual N–H and aryl C–H bond cleavage

Yu Zhou, Zhenfeng Shang, Ruifang Li, Xiufang Xu

Organic Chemistry Frontiers

DOI

2017

Ph(R)IF⋯HF (R = Me, Et, i Pr, t Bu) interaction: A strong hydrogen bond between hypervalent iodine compounds and HF

Guilan Fan, Ruifang Li, Zhenfeng Shang, Xiufang Xu

Computational and Theoretical Chemistry

DOI

2016

Rh(III)-Catalyzed Cascade Oxidative Annulation of Benzoylacetonitrile with Alkynes: Computational Study of Mechanism, Reactivity, and Regioselectivity

Xiaoning Fu, Zhenfeng Shang, Xiufang Xu

The Journal of Organic Chemistry

DOI

2016

Symmetries of deoxyribonucleic acid (DNA) and related molecules

Xuezhuang Zhao, Jianxia Cui, Zucheng Li, Xiufang Xu, Zhenfeng Shang, Yun Li, Gui‐Chang Wang, Ruifang Li

Journal of Mathematical Chemistry

DOI

2015

How Does the Hemilabile Group in Ruthenium-Cp* Picolyl-NHC Complexes Affect the Mechanism of Transfer Hydrogenation Reaction? A DFT Study

Ning Jie, Zhenfeng Shang, Xiufang Xu

Catalysis Letters

DOI

2013

Symmetries and fuzzy symmetries of Carbon nanotubes

Xuezhuang Zhao, Jianxia Cui, Zucheng Li, Zhenfeng Shang, Xiufang Xu, Sheng-Kai Xing, Gui‐Chang Wang, Ruifang Li

Journal of Mathematical Chemistry

DOI

2012

Molecular torus group

Xuezhuang Zhao, Sheng-Kai Xing, Yun Li, Zunsheng Cai, Yinming Pan, Zhenfeng Shang, Gui‐Chang Wang, Xiufang Xu, Ruifang Li

Journal of Mathematical Chemistry

DOI

2012

Cyclohexene Dehydrogenation to Produce Benzene on nAu/Pt(100) and nPt/Au(100) (n = 0, 1, 2) Surfaces From a First-Principles Study

Hong-Yan Ma, Zhenfeng Shang, Wen-Ge Xu, Gui‐Chang Wang

The Journal of Physical Chemistry C

DOI

2012

Symmetries and fuzzy symmetries of graphene molecules

Sheng-Kai Xing, Yun Li, Xuezhuang Zhao, Zunsheng Cai, Zhenfeng Shang, Xiufang Xu, Ruifang Li, Gui‐Chang Wang

Journal of Mathematical Chemistry

DOI

2011

Mbius环并苯的分子对称性(英文)

邢生凯，李云，赵学庄，蔡遵生，尚贞锋，王贵昌

《物理化学学报》

2011

共轭多烯及其取代物的模糊对称性

李云，邢生凯，赵学庄，尚贞锋，蔡遵生，许秀芳，李瑞芳，王贵昌

《南开大学学报(自然科学版)》

2011

Adsorption of cyclohexene and its dehydrogenation intermediates on nAu/Pt(100)(n = 0, 1, 2) surfaces: A DFT study

Hong-Yan Ma, Wen-Ge Xu, Zhenfeng Shang, Gui‐Chang Wang

Journal of Natural Gas Chemistry

DOI

2011

Fuzzy symmetries of two classes of linear polyacene molecules

Yun Li, Sheng-Kai Xing, Xuezhuang Zhao, Zhenfeng Shang, Zunsheng Cai, Xiufang Xu, Gui‐Chang Wang, Ruifang Li

Journal of Mathematical Chemistry

DOI

2010

聚炔、累积多烯与全碳环分子的模糊对称性(英文)

邢生凯，李云，赵学庄，尚贞锋，许秀芳，蔡遵生，王贵昌，李瑞芳

《物理化学学报》

2010

Approximate symmetry characteristics using fuzzy-subset theory study for chiral transitions of allene-1,3,-dihalides

Xuezhuang Zhao, Zhenfeng Shang, Zucheng Li, Xiufang Xu, Gui‐Chang Wang, Ruifang Li, Yun Li

Journal of Mathematical Chemistry

DOI

2010

Methylamine decomposition on nickel surfaces: A density functional theory study

Cun‐Qin Lv, Jun Li, Ling Kai-cheng, Zhenfeng Shang, Gui‐Chang Wang

Surface Science

DOI

2009

C50(D5h)衍生物-异质富勒烯C48P2的分子行为理论研究

许秀芳，尚贞锋，李瑞芳，赵学庄

《高等学校化学学报》

2009

A New Target for Synthesis: Theoretical Prediction for the Reaction between Boron Nitride Nanotube and Dichlorocarbene

李瑞芳，尚贞锋，王贵昌，许秀芳

Chinese Journal of Structural Chemistry

2009

Fuzzy ta/2 symmetries of straight chain conjugate polyene molecules

Yun Li, Xuezhuang Zhao, Xiufang Xu, Zhenfeng Shang, Zhen Ping Zhou, Zunsheng Cai, Gui‐Chang Wang, Ruifang Li

Science China Chemistry

DOI

2009

Investigation the active site of methane dissociation on Ni-based catalysts: A first-principles analysis

Bin Xing, Xian‐Yong Pang, Gui‐Chang Wang, Zhenfeng Shang

Journal of Molecular Catalysis A Chemical

DOI

2009

From the molecular behaviors of fullerene derivatives C50X2 (X = H, F, Cl, Br, OH) to the general parallels among isostructural derivatives of fullerenes and carbon nanotubes

Xiufang Xu, Zhenfeng Shang, Ruifang Li, Zunsheng Cai, Xuezhuang Zhao

Physical Chemistry Chemical Physics

DOI

2008

甲基、氨基和甲胺在清洁及C(N,O)改性的Mo(100)表面的吸附

吕存琴，凌开成，尚贞锋，王贵昌

《物理化学学报》

2008

富勒烯衍生物C50X（X=SiH2,PH,S）的结构及稳定性的理论研究

许秀芳，尚贞锋，李瑞芳，赵学庄

《高等学校化学学报》

2008

C59XH（X=N,B）与1,3-丁二烯Diels-Alder环加成反应的区域选择性（英文）

梁云霄，尚贞锋，许秀芳，赵学庄

《物理化学学报》

2008

Adsorption of cyclohexene on nAu/Pt(1 0 0) (n= 0, 1, 2): A DFT study

Wen-Ge Xu, Zhenfeng Shang, Gui‐Chang Wang

Journal of Molecular Structure THEOCHEM

DOI

2008

Theoretical studies on the mechanism of 1,3-dipolar cycloaddition of methyl azide to [50]fullerene

Xiufang Xu, Zhenfeng Shang, Ruifang Li, Zunsheng Cai, Xuezhuang Zhao

Journal of Molecular Structure THEOCHEM

DOI

2007

C82与甲亚胺1,3-偶极环加成反应的理论研究

尚贞锋，樊玲，李瑞芳，许秀芳

《化学学报》

2007

The fuzzy symmetries for linear tri-atomic $${\rm B} \cdots {\rm A} \cdots {\rm C}$$ dynamic systems

Xuezhuang Zhao, Zhenfeng Shang, Zucheng Li, Hongwei Sun, Lan Chen, Gui‐Chang Wang, Xiufang Xu, Ruifang Li, Yinming Pan

Journal of Mathematical Chemistry

DOI

2006

扶手椅型单壁碳纳米管生长机理的研究

李瑞芳，尚贞锋，许秀芳，王贵昌

《物理化学学报》

2006

C36碱金属离子包合物M+@C36（M+=Li,Na,K）的DFT理论研究

尚贞锋，张涵，樊玲，李瑞芳，许秀芳

《南开大学学报(自然科学版)》

2006

Theoretical explorations on BN-doped armchair single-walled carbon nanotubes

Chong Zhang, Ruifang Li, Dongju Zhang, Zhenfeng Shang, Gui‐Chang Wang, Yun‐Xiao Liang, Yumei Xing, Yinming Pan, Zunsheng Cai, Xuezhuang Zhao, Chengbu Liu

Journal of Molecular Structure THEOCHEM

DOI

2006

The Fuzzy D2h-symmetries of Ethylene Tetra-halide Molecules and their Molecular Orbitals

Xuezhuang Zhao, Xiufang Xu, Gui‐Chang Wang, Yinming Pan, Zhenfeng Shang, Ruifang Li

Journal of Mathematical Chemistry

DOI

2006

The nitrene cycloaddition on the sidewall of armchair single-walled carbon nanotubes

Chong Zhang, Rui fang Li, Yun‐Xiao Liang, Zhenfeng Shang, Gui‐Chang Wang, Yumei Xing, Yinming Pan, Zunsheng Cai, Xuezhuang Zhao, Chengbu Liu

Journal of Molecular Structure THEOCHEM

DOI

2006

Fuzzy Symmetries for Linear Molecules and their Molecular Orbitals

Xiufang Xu, Gui‐Chang Wang, Xuezhuang Zhao, Yinming Pan, Yunxiao Liang, Zhenfeng Shang

Journal of Mathematical Chemistry

DOI

2006

Comparative theoretical study of methano- and imino-[50] fullerenes: C50CH2 and C50NH

Xiufang Xu, Zhenfeng Shang, Ruifang Li, Zunsheng Cai, Xuezhuang Zhao

Journal of Molecular Structure THEOCHEM

DOI

2005

C59XH（X=N,B）自由基加成区域选择性的理论研究

梁云霄，尚贞锋，赵学庄

《化学学报》

2005

Structures and stabilities of hydroazafullerenes C60−n(NH)n (n=2–3)

Yun‐Xiao Liang, Zhenfeng Shang, Xiufang Xu, Xuezhuang Zhao

Journal of Molecular Structure THEOCHEM

DOI

2005

Theoretical Studies of the Substitution Patterns of Boron−Nitrogen (BN) Fullerenes: From C50 up to C20B15N15 CBN Ball

Xiufang Xu, Zhenfeng Shang, Gui‐Chang Wang, Ruifang Li, Zunsheng Cai, Xuezhuang Zhao

The Journal of Physical Chemistry A

DOI

2004

扶手椅型单壁碳纳米管氮烯环加成异构体结构和性质的理论研究

张翀，尚贞锋，李瑞芳，王贵昌，郑庆辉，潘荫明，赵学庄

《南开大学学报(自然科学版)》

2004

The characteristics and the relative conservation rules of the environment time-space with periodic symmetry

Xuezhuang Zhao, Xizhang Yi, Daren Guan, Xiufang Xu, Gui‐Chang Wang, Zhenfeng Shang, Zunsheng Cai, Yinming Pan

Journal of Molecular Structure THEOCHEM

DOI

2004

Theoretical study of structure and stability of fullerene derivative: C50O

Xiufang Xu, Yumei Xing, Xia Yang, Gui‐Chang Wang, Zunsheng Cai, Zhenfeng Shang, Yinming Pan, Xuezhuang Zhao

International Journal of Quantum Chemistry

DOI

2004

The isomerization mechanism of X

Chong Zhang, Ruifang Li, Zhenfeng Shang, Jian‐Rong Li, Yumei Xing, Yinming Pan, Zunsheng Cai, Xuezhuang Zhao

Journal of Molecular Structure THEOCHEM

DOI

2004

Multiple addition patterns in chlorofullerenes C60Cl2 (n=1–4)

Yun‐Xiao Liang, Zhenfeng Shang, Gui‐Chang Wang, Zunsheng Cai, Yinming Pan, Xuezhuang Zhao

Journal of Molecular Structure THEOCHEM

DOI

2003

扶手椅型单壁碳纳米管的结构和稳定性

李瑞芳，尚贞锋，王贵昌，潘荫明，赵学庄

Chinese Journal of Structural Chemistry

2003

Theoretical investigation on the hydrogenation of armchair single-walled carbon nanotubes

Ruifang Li, Zhenfeng Shang, Gui‐Chang Wang, Yinming Pan, Xuezhuang Zhao

Journal of Molecular Structure THEOCHEM

DOI

2003

Systematic investigation of the molecular behaviors of heterofullerenes C48X2 (X=B, N)

Xiufang Xu, Yumei Xing, Zhenfeng Shang, Gui‐Chang Wang, Zunsheng Cai, Yinming Pan, Xuezhuang Zhao

Chemical Physics

DOI

2002

两个氢原子在单壁碳纳米管上的加成

李瑞芳，尚贞锋，王贵昌，杨霞，潘荫明，赵学庄

《南开大学学报(自然科学版)》

2002

A systematic investigation on the molecular behaviors of substituted fullerenes C34X2 (X=N, B)

Zuoyin Yang, Xiufang Xu, Gui‐Chang Wang, Zhenfeng Shang, Zunsheng Cai, Yinming Pan, Xuezhuang Zhao

Journal of Molecular Structure THEOCHEM

DOI

2002

Theoretical Study on the Rearrangement between the Isomers of C60X (X = O and S)

Xiufang Xu, Zhenfeng Shang, Gui‐Chang Wang, Zunsheng Cai, Yinming Pan, Xuezhuang Zhao

The Journal of Physical Chemistry A

DOI

2002

Ab initio study on the structures and stabilities of C36O: oxide of fullerene C36 (D6)

Xiufang Xu, Zhenfeng Shang, Gui‐Chang Wang, Zunsheng Cai, Yinming Pan, Xuezhuang Zhao

Journal of Molecular Structure THEOCHEM

DOI

2002

A systematic investigation on the molecular behaviors of boron- or nitrogen-doped C40 clusterElectronic supplementary information (ESI) available: Heats of formation for all possible isomers of C38B2, C38N2 and C38BN. See http://www.rsc.org/suppdata/cp/b1/b111443c/

Xia Yang, Gui‐Chang Wang, Zhenfeng Shang, Yinming Pan, Zunsheng Cai, Xuezhuang Zhao

Physical Chemistry Chemical Physics

DOI

2002

Study on dichlorocarbene cycloaddition isomers of armchair single-walled carbon nanotubes

Ruifang Li, Zhenfeng Shang, Gui‐Chang Wang, Yinming Pan, Zunsheng Cai, Xuezhuang Zhao

Journal of Molecular Structure THEOCHEM

DOI

2002

Ab initio study on the strain and stability of the possible isomers of C40 and C40H40

Xia Yang, Gui‐Chang Wang, Zuoyin Yang, Zhenfeng Shang, Zunsheng Cai, Yinming Pan, Ben-Xiang Wu, Xuezhuang Zhao

Journal of Molecular Structure THEOCHEM

DOI

2002

Systematic investigation of the molecular behavior of C 50 X 2 (X = H,F): An echo of the H/F parallels on structures and energetics among their derivatives

Xiufang Xu, Yumei Xing, Yun‐Xiao Liang, Zhenfeng Shang, Gui‐Chang Wang, Zunsheng Cai, Yinming Pan, Xuezhuang Zhao

Physical Chemistry Chemical Physics

DOI

2001

C70PH可能异构体的结构与稳定性的理论研究

夏树伟，尚贞锋，陈兰，潘荫明，赵学庄，唐敖庆

Chinese Journal of Structural Chemistry

2001

C60臭氧化生成C60On（n=1～5）的研究

郝策，滕启文，吴师，尚贞锋，李文兰，潘荫明，甘尉棠，唐敖庆

《南开大学学报(自然科学版)》

2001

Study of the reactivity of radical-molecular addition reaction using density functional theory

Gui‐Chang Wang, Zhenfeng Shang, Zuoyin Yang, Yinming Pan, Zunsheng Cai, Xuezhuang Zhao, Yongwang Li, Yuhan Sun, Bing Zhong

Chinese Science Bulletin

DOI

2001

On the Direction and Magnitude of Radical Substituent Effects: The Role of Polar Interaction on Thermodynamic Stabilities of Benzylic C−H Bonds and Related Carbon Radicals

Zhong Wen, Zucheng Li, Zhenfeng Shang, Jin‐Pei Cheng

The Journal of Organic Chemistry

DOI

2000

C60与二氯卡宾环加成反应机理的理论研究

夏树伟，陈兰，尚贞锋，潘荫明，赵学庄，唐敖庆

《化学学报》

2000

Theoretical studies on the structures and stabilities of various possible isomers of C70O3

Shuwei Xia, Zhenfeng Shang, Lan Chen, Ying‐Ming Pan, Xuezhuang Zhao, Auchin Tang

Journal of Molecular Structure THEOCHEM

DOI

2000

An AM1 Study of the Reaction of Ozone with C60

Zhenfeng Shang, Yinming Pan, Zunsheng Cai, Xuezhuang Zhao, Auchin Tang

The Journal of Physical Chemistry A

DOI

1999

异质富勒烯C59Si与C69Si的理论研究

陈中方，马克勤，尚贞锋，潘荫明，赵学庄，唐敖庆

《化学学报》

1999

Theoretical study on the structures and electron spectra of C60M12 (M=Li, Na, Be)

Auchin Tang, Zhenfeng Shang, Qiwen Teng, Yinming Pan, Zunsheng Cai, Xuezhuang Zhao, Ji‐Kang Feng

International Journal of Quantum Chemistry

DOI

1998

一种以双π自由基为中间体的亚甲基重排机理的理论研究

王海翔，尚贞锋，陈兰，潘荫明，赵学庄

《化学学报》

1997

Theoretical study of C60O2 molecular properties

Zhenfeng Shang, Yinming Pan, Haixiang Wang, Zunsheng Cai, Xuezhuang Zhao, Ji‐Kang Feng, Auchin Tang

Journal of Molecular Structure THEOCHEM

DOI

1996

Design, synthesis and bioactivity of novel ALS enzyme inhibitors (II)——Molecular mechanics, quantum chemistry and structure-activity relationship studies on the herbicidal heterocyclic sulfonamide

陆荣健，杨华铮，尚贞锋，汪惟为，潘荫明，赵学庄

Science China Chemistry

1996

以ALS酶为靶标的新型除草剂的分子设计、合成及生物活性研究——Ⅱ.稠杂磺酰胺类除草剂的分子力学、量子化学及构效关系研究

陆荣健，杨华铮，尚贞锋，汪惟为，潘荫明，赵学庄

《中国科学:化学》

精选作品

期刊论文

DFT Study of Ni–Al Bimetallic-Catalyzed Selective meta- C(sp2)–H Alkenylation of Pyridine: Mechanism and Regioselectivity

DFT Study of Iron-Catalyzed [4 + 4] Cycloaddition of 1,3-Dienes: Mechanism and Diastereoselectivity

DFT Study on Rhodium(III)-Catalyzed Redox-Neutral [3 + 2] Cyclization of Sulfoxonium Ylides with Alkynes: Mechanism and Solvent Effect

Mechanism and Selectivity of Iron-Catalyzed [4+2] Cycloadditions of Unactivated Dienes: A Computational Study

Constructing a biomimetic TiOF 2 @PCN-222-Fe Z-scheme heterojunction using self-assembled L -cysteine for CO 2 visible light photoreduction

DFT study on mechanism of nickel-catalyzed decarbonylative reductive alkylation of aroyl fluorides with alkyl bromides

DFT Study on Mechanism of Ni–Al Bimetallic-Catalyzed C–H Cyclization to Construct Tricyclic Imidazoles: Roles of NHC Ligand and AlMe3

Density Functional Theory Study of the Mechanism of Ni-Catalyzed Carboxylation of Aryl C(sp2)–S Bonds with CO2: Computational Evidence for the Multifaceted Role of Additive Zn

Density Functional Theory Study on the Mechanism of Nickel-Catalyzed 3,3-Dialkynylation of 2-Aryl Acrylamides Via Double Vinylic C–H Bond Activation

DFT Study on the Mechanism of the Palladium-Catalyzed [3 + 2] Annulation of Aromatic Amides with Maleimides via Benzylic and meta-C–H Bond Activation: Role of the External Ligand Ac-Gly-OH

Mechanistic studies: Comparative investigation of nickel(0)-catalyzed selective decarbonylative cross-coupling of cyclic anhydrides with alkyl bromides or aryl triflates

Computational Study of Iron-Catalyzed Intramolecular [2 + 2] Cycloaddition and Cycloisomerization of Enyne Acetates: Mechanism and Selectivity

DFT study on the mechanism of selectively oxidative C(sp2)–H/C(sp3)–H cross-coupling of benzamides with amides by nickel catalyst: Oxidant-controlled regioselectivity

铱催化(5+2)环加成一步合成七元环的计算预测

Mechanism of the Iron(0)-Catalyzed Hydrosilylation of Aldehydes: A Combined DFT and Experimental Investigation

Combining Quinone Cathode and Ionic Liquid Electrolyte for Organic Sodium-Ion Batteries

Molecular Electrostatic Potential: A New Tool to Predict the Lithiation Process of Organic Battery Materials

Porphyrin‐Based Symmetric Redox‐Flow Batteries towards Cold‐Climate Energy Storage

The structure–electrochemical property relationship of quinone electrodes for lithium-ion batteries

Mechanistic studies: enantioselective palladium( ii )-catalyzed intramolecular aminoarylation of alkenes by dual N–H and aryl C–H bond cleavage

Ph(R)IF⋯HF (R = Me, Et, i Pr, t Bu) interaction: A strong hydrogen bond between hypervalent iodine compounds and HF

Rh(III)-Catalyzed Cascade Oxidative Annulation of Benzoylacetonitrile with Alkynes: Computational Study of Mechanism, Reactivity, and Regioselectivity

Symmetries of deoxyribonucleic acid (DNA) and related molecules

How Does the Hemilabile Group in Ruthenium-Cp* Picolyl-NHC Complexes Affect the Mechanism of Transfer Hydrogenation Reaction? A DFT Study

Symmetries and fuzzy symmetries of Carbon nanotubes

Molecular torus group

Cyclohexene Dehydrogenation to Produce Benzene on nAu/Pt(100) and nPt/Au(100) (n = 0, 1, 2) Surfaces From a First-Principles Study

Symmetries and fuzzy symmetries of graphene molecules

Mbius环并苯的分子对称性(英文)

共轭多烯及其取代物的模糊对称性

Adsorption of cyclohexene and its dehydrogenation intermediates on nAu/Pt(100)(n = 0, 1, 2) surfaces: A DFT study

Fuzzy symmetries of two classes of linear polyacene molecules

聚炔、累积多烯与全碳环分子的模糊对称性(英文)

Approximate symmetry characteristics using fuzzy-subset theory study for chiral transitions of allene-1,3,-dihalides

Methylamine decomposition on nickel surfaces: A density functional theory study

C50(D5h)衍生物-异质富勒烯C48P2的分子行为理论研究

A New Target for Synthesis: Theoretical Prediction for the Reaction between Boron Nitride Nanotube and Dichlorocarbene

Fuzzy ta/2 symmetries of straight chain conjugate polyene molecules

Investigation the active site of methane dissociation on Ni-based catalysts: A first-principles analysis

From the molecular behaviors of fullerene derivatives C50X2 (X = H, F, Cl, Br, OH) to the general parallels among isostructural derivatives of fullerenes and carbon nanotubes

甲基、氨基和甲胺在清洁及C(N,O)改性的Mo(100)表面的吸附

富勒烯衍生物C50X（X=SiH2,PH,S）的结构及稳定性的理论研究

C59XH（X=N,B）与1,3-丁二烯Diels-Alder环加成反应的区域选择性（英文）

Adsorption of cyclohexene on nAu/Pt(1 0 0) (n= 0, 1, 2): A DFT study

Theoretical studies on the mechanism of 1,3-dipolar cycloaddition of methyl azide to [50]fullerene

C82与甲亚胺1,3-偶极环加成反应的理论研究

The fuzzy symmetries for linear tri-atomic $${\rm B} \cdots {\rm A} \cdots {\rm C}$$ dynamic systems

扶手椅型单壁碳纳米管生长机理的研究

C36碱金属离子包合物M+@C36（M+=Li,Na,K）的DFT理论研究

Theoretical explorations on BN-doped armchair single-walled carbon nanotubes

The Fuzzy D2h-symmetries of Ethylene Tetra-halide Molecules and their Molecular Orbitals

The nitrene cycloaddition on the sidewall of armchair single-walled carbon nanotubes

Fuzzy Symmetries for Linear Molecules and their Molecular Orbitals

Comparative theoretical study of methano- and imino-[50] fullerenes: C50CH2 and C50NH

C59XH（X=N,B）自由基加成区域选择性的理论研究

Structures and stabilities of hydroazafullerenes C60−n(NH)n (n=2–3)

Theoretical Studies of the Substitution Patterns of Boron−Nitrogen (BN) Fullerenes: From C50 up to C20B15N15 CBN Ball

扶手椅型单壁碳纳米管氮烯环加成异构体结构和性质的理论研究

The characteristics and the relative conservation rules of the environment time-space with periodic symmetry

Theoretical study of structure and stability of fullerene derivative: C50O

The isomerization mechanism of X

Multiple addition patterns in chlorofullerenes C60Cl2 (n=1–4)

扶手椅型单壁碳纳米管的结构和稳定性

Theoretical investigation on the hydrogenation of armchair single-walled carbon nanotubes

Systematic investigation of the molecular behaviors of heterofullerenes C48X2 (X=B, N)

两个氢原子在单壁碳纳米管上的加成

A systematic investigation on the molecular behaviors of substituted fullerenes C34X2 (X=N, B)

Theoretical Study on the Rearrangement between the Isomers of C60X (X = O and S)

Ab initio study on the structures and stabilities of C36O: oxide of fullerene C36 (D6)

A systematic investigation on the molecular behaviors of boron- or nitrogen-doped C40 clusterElectronic supplementary information (ESI) available: Heats of formation for all possible isomers of C38B2, C38N2 and C38BN. See http://www.rsc.org/suppdata/cp/b1/b111443c/

Study on dichlorocarbene cycloaddition isomers of armchair single-walled carbon nanotubes

Ab initio study on the strain and stability of the possible isomers of C40 and C40H40

Systematic investigation of the molecular behavior of C 50 X 2 (X = H,F): An echo of the H/F parallels on structures and energetics among their derivatives

C70PH可能异构体的结构与稳定性的理论研究

C60臭氧化生成C60On（n=1～5）的研究

Study of the reactivity of radical-molecular addition reaction using density functional theory

On the Direction and Magnitude of Radical Substituent Effects: The Role of Polar Interaction on Thermodynamic Stabilities of Benzylic C−H Bonds and Related Carbon Radicals

C60与二氯卡宾环加成反应机理的理论研究