许秀芳

2026

“AI+教育”背景下大学物理化学课程改革的探索与实践

《大学化学》

2026

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

Journal of Organic Chemistry

DOI

2026

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

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

The Journal of Organic Chemistry

DOI

2026

Nickel-Catalyzed Regio-Controllable α- or β-Hydroalkylation of α,β-Unsaturated Amides

Journal of the American Chemical Society

DOI

2026

Steering nickel-amidyl radical intermediates: from a stable high-valent amide to C–C coupling and dinitrogen activation

Inorganic Chemistry Frontiers

DOI

2026

Raising the p K a Limit of Pronucleophiles in 1,4-Additions via Heterobimetallic Alkali-Metal Catalysis

ACS Catalysis

DOI

2025

优化理论计算化学课程体系助推拔尖人才培养

《大学化学》

2025

Palladium-catalyzed selective oxidation of ethane to acetate acid

National Science Review

DOI

2025

Silver-Catalyzed syn-Stereoselective Trifluoromethoxylation of Bicyclo[1.1.0]butanes

Organic Letters

DOI

2025

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

The Journal of Physical Chemistry A

DOI

2024

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

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

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

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

The Journal of Organic Chemistry

DOI

2024

Enantioselective domino alkyl arylation of vinyl phosphonates by combining photoredox and nickel catalysis

Green Synthesis and Catalysis

DOI

2024

Rapid access to diverse indoles by addition/SNAr with Grignard reagents and 2-fluorophenyl acetonitriles

Green Synthesis and Catalysis

DOI

2023

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

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

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

Tetrahedron Letters

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

Tetrahedron Letters

DOI

2021

多元化的计算化学导论课程建设

《化学教育(中英文)》

DOI

2021

HCN与HNC异构化反应活化能的量化计算实验

《大学化学》

2019

铱催化(5+2)环加成一步合成七元环的计算预测

《中国科学:化学》

2019

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

Organometallics

DOI

2018

用竞赛方式促进计算化学课程教学

《大学化学》

2018

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

DOI

2017

“讲一练二考三”模式建设面向实际应用的计算化学课程

《大学化学》

2017

Comparative investigation of the reactivities between catalysts [Cp*RhCl2]2 and [Cp*IrCl2]2 in the oxidative annulation of isoquinolones with alkynes: a combined experimental and computational study

DOI

2017

Ph(R)IF⋯HF (R = Me, Et, iPr, tBu) interaction: A strong hydrogen bond between hypervalent iodine compounds and HF

DOI

2016

氢气和氧气生成气态水反应热力学函数的高水平量化计算研究——介绍一个计算化学实验

《大学化学》

2016

物理化学理论课教学和实验课教学相结合的一些探索

《大学化学》

2016

Activation of Ene-Diamido Samarium Methoxide with Hydrosilane for Selectively Catalytic Hydrosilylation of Alkenes and Polymerization of Styrene: an Experimental and Theoretical Mechanistic Study.

Inorganic Chemistry

DOI

2016

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

Journal of Organic Chemistry

DOI

2016

Rhodium-Catalyzed Intramolecular [5+2] Cycloaddition of Inverted 3-Acyloxy-1,4-enyne and Alkyne: Experimental and Theoretical Studies.

Chemistry

DOI

2016

ChemInform Abstract: Nickel‐Catalyzed Hydroacylation of Styrenes with Simple Aldehydes: Reaction Development and Mechanistic Insights.

ChemInform

DOI

2015

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

Catalysis Letters

DOI

2015

Mechanism and Reactivity of Rh-Catalyzed Intermolecular [5+1] Cycloaddition of 3-Acyloxy-1,4-Enyne (ACE) and CO: A Computational Study

Chinese chemical letters = Zhongguo hua xue kuai bao

DOI

2015

Computational Prediction of One-Step Synthesis of Seven-membered Fused Rings by (5+2) Cycloaddition Utilising Cycloalkenes

Scientific Reports

DOI

2015

ChemInform Abstract: PtI2‐Catalyzed Cyclization of 3‐Acyloxy‐1,5‐enynes with the Elimination of HOAc and a Benzyl Shift: Synthesis of Unsymmetrical m‐Terphenyls.

ChemInform

DOI

2014

结合学生专业特点改进教学内容——非化学专业物理化学教学方法的一些探索

《大学化学》

2014

Synthesis and Computation of Diastereomeric Phenanthroline—Quinine Ligands and Their Applicaton in Asymmetric Henry Reaction.

DOI

2013

Z-Selective Ethenolysis With a Ruthenium Metathesis Catalyst: Experiment and Theory

Journal of the American Chemical Society

DOI

2013

Synthesis and computation of diastereomeric phenanthroline–quinine ligands and their application in asymmetric Henry reaction

DOI

2013

Rh-Catalyzed (5+2) Cycloadditions of 3-Acyloxy-1,4-enynes and Alkynes: Computational Study of Mechanism, Reactivity, and Regioselectivity

Journal of the American Chemical Society

DOI

2012

Ligand effects on rates and regioselectivities of Rh(I)-catalyzed (5 + 2) cycloadditions: a computational study of cyclooctadiene and dinaphthocyclooctatetraene as ligands.

Journal of the American Chemical Society

DOI

2012

Z-Selectivity in olefin metathesis with chelated Ru catalysts: computational studies of mechanism and selectivity.

Journal of the American Chemical Society

DOI

2011

共轭多烯及其取代物的模糊对称性

《南开大学学报(自然科学版)》

2010

聚炔、累积多烯与全碳环分子的模糊对称性(英文)

《物理化学学报》

2009

C50(D5h)衍生物-异质富勒烯C48P2的分子行为理论研究

《高等学校化学学报》

2009

直链共轭多烯的模糊ta/2对称性

《中国科学:化学》

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.

Physical Chemistry, Chemical Physics - PCCP

DOI

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）

《物理化学学报》

2008

丙二烯分子的模糊对称性(英文)

《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

《高等学校化学学报》

2008

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

DOI

2008

Regioselectivity of 1,3-Butadiene Diels-Alder Cycloaddition to C59XH (X=N, B)

DOI

2007

C82与甲亚胺1,3-偶极环加成反应的理论研究

《化学学报》

2006

扶手椅型单壁碳纳米管生长机理的研究

《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

《南开大学学报(自然科学版)》

2006

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

DOI

2005

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

DOI

2005

Theoretical studies of the substitution patterns of boron-nitrogen (BN) fullerenes: from C50 up to C20B15N15 CBN ball.

Journal of Physical Chemistry A

DOI

2005

Theoretical study of structure and stability of fullerene derivative: C50O

DOI

2004

分子的模糊对称性

《物理化学学报》

2004

DFT study on the behavior and reactivity of electron transfer in gas-phase symmetric Xa−+NH2Xb→XaNH2+Xb− (X=F,Cl,Br and I) reactions

DOI

2004

Correlation between the energy and electron density representations of reactivity: mPW1K study of the asymmetric SN2 reactions at the saturated nitrogen

DOI

2003

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

DOI

2003

Structures and stabilities of hydroazafullerenes C59H2n+1N (n=1–5)

DOI

2003

Patterns for addition to C59BHElectronic supplementary information (ESI) available: Heats of formation and single-point energies for heterofullerenes. See http://www.rsc.org/suppdata/cp/b3/b300458a/

DOI

2002

富勒烯C36等电子体C34BN异构体的结构及其相对稳定性理论研究

《化学学报》

2002

DFT study of inner-sphere electron transfer in a gas-phase SN2 reaction at the saturated carbon

DOI

2002

Systematic investigation of the molecular behavior of C50X2(X = H,F): An echo of the H/F parallels on structures and energetics among their derivatives

DOI

2002

Ab initio study on the structures and stabilities of C36O: oxide of fullerene C36 (D6h)

DOI

2002

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

DOI

2002

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

The Journal of Physical Chemistry A

DOI

2016

镍催化苯乙烯氢酰化反应及机理研究

《中国化学会第30届学术年会摘要集-第九分会：有机化学》

2008

异质富勒烯C 48 P 2 的分子行为理论研究

《中国化学会第26届学术年会理论化学方法和应用分会场论文集》

2005

分子的模糊对称性:基本原理及简单应用

《中国化学会第九届全国量子化学学术会议暨庆祝徐光宪教授从教六十年论文摘要集》

2005

Li + 、Na + 插入C 60 O 3 机理的密度泛函理论研究

《中国化学会第九届全国量子化学学术会议》