张冬菊

2026

计算化学教学案例:二氟二氮烯分子顺式效应的超共轭本质

《化学教育(中英文)》

DOI

2026

典型晶体结构三维可视化微信小程序的开发与应用

《大学化学》

2026

基于等键反应精确估算1,3-丁二烯与苯分子的离域能

《大学化学》

2026

Oxidant-free Au(I)/Au(III) catalysis: Rational development of hemilabile proximity-guided N-heterocyclic carbenes

Science Advances

DOI

2026

Ligand-Controlled Oxidant-Free Gold(I)/(III)-Catalyzed Synthesis of Benzocyclobutenes via [2 + 2] Annulation

Nature Communications

DOI

2026

Theoretical Insights into the Ir-Catalyzed C(sp 2 )–H Borylation Mechanism: Origin of Ligand-Controlled Regioselectivity and Identification of a Potentially Active Species

The Journal of Physical Chemistry A

DOI

2026

Mechanistic Study on Copper-Catalyzed C(sp 3 )–H Alkylation of Amino Acid Schiff Bases for Synthesis of Highly Congested Unnatural α-Amino Acids

The Journal of Organic Chemistry

DOI

2026

DFT Insights into Pd-Catalyzed Aminative Suzuki–Miyaura Coupling for Diarylamine Synthesis

Inorganic Chemistry

DOI

2026

Mechanistic Revision of Ir(III)-Catalyzed Allylic C–H Alkynylation through DFT Calculations: An Ir(III)-Only Pathway via Alkyne Insertion and Ag-Assisted Debromination

Inorganic Chemistry

DOI

2026

Theoretical insight into the mechanism, selectivity, and substituent effects in Rh-catalyzed asymmetric arylation of cyclobutenone ketals with arylboronic acids

Organic Chemistry Frontiers

DOI

2026

DFT computational insight into the catalytic dehydrogenation of formic acid for H 2 production over Cr-doped C 20 fullerene: Cr–H active center and high selectivity mechanism

RSC Advances

DOI

2025

Teaching Acyclic Conformational Preferences with Density Functional Theory Calculations and Natural Bond Orbital Analysis: An Undergraduate Organic Chemistry Laboratory Module

Journal Of Chemical Education

DOI

2025

Evolving Mechanistic Understanding of Electrophilic Aromatic Substitution: An Inquiry-Based Computational Chemistry Activity on Anisole Chlorination

Journal Of Chemical Education，Vol. 1020, No. 100

DOI

2025

基于MATLAB的类氢轨道可视化及相关教学问题解析

《大学化学》

2025

基于计算化学的可视化教学:手性及立体异构现象

《化学教育(中英文)》

DOI

2025

用计算化学方法阐释溴乙烷取代和消去反应的竞争机制

《化学教育(中英文)》

DOI

2025

酸催化丙酮碘化反应的计算化学研究

《化学教育(中英文)》

DOI

2025

发散式镍催化醛、炔和硅烷的区域和对映选择性偶联反应（英文）

Science Bulletin

2025

光驱动铜催化羧酸及其衍生物脱羧偶联反应的研究进展

《化学进展》

2025

计算化学与紫外-可见吸收光谱法相结合揭示铬黑T指示剂的显色和变色机理

《大学化学》

2025

酸催化羧酸与醇酯化反应的计算化学研究

《大学化学》

2025

计算化学方法再探“碘催化氯苯的氯代反应”

《大学化学》

2025

DFT Calculations Reveal the Origins of Chemo-, Regio-, and Stereoselectivities in Nickel-Catalyzed Synthesis of Chiral Tetrasubstituted Allenes with Simultaneous Construction of Central and Axial Chirality

Inorganic Chemistry

DOI

2025

DFT Investigation of a Nonclassical Oxidative Addition-Reductive Elimination Pathway in the Pd(0)/Pd(II)/Pd(0) Cycle for Dual Hydroamination of Cycloheptatriene to Tropene

The Journal of Organic Chemistry

DOI

2025

Upcycling C–O Bond Polymers into Value‐Added Chemicals with Air as the Sole Oxidant

Chinese Journal of Chemistry

DOI

2025

The first-principle study of the interaction of the functionalized boron nitride nanotubes via Pd doping and Pd adsorption towards 2,3,7,8-tetrachlorodibenzo-p-dioxin

Computational and Theoretical Chemistry

DOI

2024

量子化学计算阐明两可亲核试剂氰化钠和氰化银与溴乙烷亲核取代反应的不同反应性能

《化学教育(中英文)》

2024

典型频哪醇重排反应的机理及基团迁移规律的研究——一个研究型计算化学实验

《大学化学》

2024

晶体结构教学中的基本概念表述与内涵的探讨

《大学化学》

2024

理论化学方法阐明化学反应热力学控制与动力学控制的概念——推荐一个Diels-Alder反应的计算化学实验

《大学化学》

2024

环辛四烯的结构、芳香性及其异构化反应

《大学化学》

2024

量子化学课程思政建设：揭示事物普遍联系的几个教学案例

《大学化学》

2024

芳香化合物磺化反应机理的计算化学研究

《化学教育(中英文)》

2024

Chemodivergent, enantio- and regioselective couplings of alkynes, aldehydes and silanes enabled by nickel/N-heterocyclic carbene catalysis

《中国科学通报：英文版》

DOI

2024

Illuminating tandem reactions characterized by temporal separation of catalytic activities via DFT calculations: A case study of Ni-catalyzed alkyne semi-hydrogenation

Molecular Catalysis

DOI

2024

Mechanistic Insights from Density Functional Theory into Rh/Acid-Catalyzed Synthesis of 1,2-Dihydroquinolines via Skeleton-Reorganizing Coupling of Cycloheptatriene and Amines

The Journal of Organic Chemistry

DOI

2024

Nickel-catalyzed defluorinative asymmetric cyclization of Trifluoromethyl-substituted 1,6-Enynes: Insights from DFT calculations on the reaction mechanism and selectivity

Molecular Catalysis

DOI

2024

DFT Calculations Rationalize Unconventional Regioselectivity in PdII-Catalyzed Defluorinative Alkylation of gem-Difluorocyclopropanes with Hydrazones

The Journal of Organic Chemistry

DOI

2024

DFT mechanistic study on the synthesis of 2-fluorinated allylic scaffolds via PdII-catalyzed defluorinative arylation of gem-difluorocyclopropanes with phenylboronic acids

Molecular Catalysis

DOI

2024

DFT Insight into a Strain-Release Mechanism in Bicyclo[1.1.0]butanes via Concerted Activation of Central and Lateral C–C Bonds with Rh(III) Catalysis

Inorganic Chemistry

DOI

2024

Mechanism and Enantioselectivity in QUINOX-Catalyzed Asymmetric Allylations of Aromatic Aldehydes: Solvent and Substituent Effects

The Journal of Organic Chemistry

DOI

2024

Theoretical Insight into the Palladium-Catalyzed Prenylation and Geranylation of Oxindoles with Isoprene

Inorganic Chemistry

DOI

2024

The interaction of Co- and Ni-functionalized boron nitride nanotubes towards the 2,3,7,8-tetrachlorodibenzo-p-dioxin: A DFT study

Materials Today Communications

DOI

2024

Palladium-catalyzed remote allylation of styrene derivatives: DFT calculations unraveling regioselectivity controlled by non-covalent interactions

Molecular Catalysis

DOI

2024

Insights into the mechanism and origin of solvent-controlled chemodivergence in the synthesis of Au-catalyzed bicyclo[2.2.1]heptanes from 3-alkoxy-1,6-diynes: a DFT perspective

Organic Chemistry Frontiers

DOI

2024

DFT investigation of Cu( i )-catalyzed addition of 1,4-pentadiene to acetophenone: mechanism and selectivity for the synthesis of a chiral tertiary alcohol with a 1,3-diene unit

Organic Chemistry Frontiers

DOI

2023

Enhancing Students' Understanding of the Structures and Aromaticities of Cyclobutadiene and Cyclooctatetraene through a Computational Chemistry Exercise

Journal Of Chemical Education

DOI

2023

休克尔分子轨道方法与量子化学计算相结合理解链状共轭体系的H[1,j]σ迁移反应

《化学教育(中英文)》

2023

应用量子化学计算理解溶剂对CH3O-/CH3S-亲核性的影响

《大学化学》

2023

Baeyer-Villiger重排机理及基团迁移规律的量子化学计算研究——推荐一个研究型计算化学实验

《大学化学》

2023

以“进程分离”为特征的新型催化串联反应

《大学化学》

2023

杂化轨道成键能力及夹角计算公式的简洁推导

《大学化学》

2023

理论与计算化学在基础化学课程中的应用：1,2-环氧化物开环反应

《大学化学》

2023

基于HMO方法、FMO理论和DFT计算理解Diels-Alder反应的立体专一性、区域选择性和立体选择性

《大学化学》

2023

Origin of Enantio- and Chemoselectivity in the Synthesis of Spirocycles via Palladium/Xu-Phos-Catalyzed Cascade Heck/Remote C(sp2)–H Alkylation: A Computational Mechanistic Study

The Journal of Physical Chemistry A

DOI

2023

A first-principles investigation of the effects of strain and Pd-doping on ion transfer in LSCF bulk of solid oxide cells

Computational Materials Science

DOI

2023

L‐Shaped Heterobidentate Imidazo[1,5‐a]pyridin‐3‐ylidene (N,C)‐Ligands for Oxidant‐Free AuI/AuIII Catalysis

Angewandte Chemie

DOI

2023

New insight into Cu-catalyzed borocarbonylative coupling reactions of alkenes with alkyl halides

Journal of Catalysis

DOI

2023

New insights into the mechanism of synergetic photoredox/copper( i )-catalyzed carbocyanation of 1,3-dienes: a DFT study

Chemical Science

DOI

2023

DFT calculations reveal the origin of controllable synthesis of β-boronyl carbonyl compounds from Cu/Pd-cocatalyzed four-component borocarbonylation of vinylarenes

Catalysis Science & Technology

DOI

2023

Application of Theoretical and Computational Chemistry in General Chemistry Curriculum: Ring-opening Reactions of 1,2-Epoxides

University Chemistry

DOI

2022

量子化学计算揭示开链共轭烯烃电环化反应的立体选择规则

《大学化学》

2022

问题式教学法在结构化学教学中的应用：一维势箱中的粒子

《大学化学》

2022

直链和单环共轭多烯本征行列式递推公式及本征能级的推导

《大学化学》

2022

乙基溴化镁与二异丙基酮反应的计算化学研究

《大学化学》

2022

唯物辩证法基本原理在结构化学教学中的应用

《大学化学》

2022

DFT mechanistic study on nickel/ IPr‐catalyzed aldehyde–alkyne reductive couplings with trialkylsilane/dialkylsilane

Journal of the Chinese Chemical Society

DOI

2022

DFT computational insight into Pd(0)-catalyzed oxidative cross-coupling of 1,2-allenyl ketones and aryl boronic acids: Pd( ii )-carbenoid intermediate versus π-allyl-Pd( ii ) intermediate

Catalysis Science & Technology

DOI

2022

Enhanced mechanisms of oxygen reduction on Pr0.4Sr0.6Co0.2Fe0.8O3-δ impregnated La1−xSrxCo1−yFeyO3-δ cathodes for solid oxide fuel cells

Journal of Alloys and Compounds

DOI

2022

DFT calculations rationalize regioselectivity and chemodivergence in nickel-catalyzed couplings of aldehyde, alkyne, and dialkylsilane/trialkylsilane

Molecular Catalysis

DOI

2022

Enantio- and Regioselective Ni-Catalyzed para-C–H Alkylation of Pyridines with Styrenes via Intermolecular Hydroarylation

Journal of the American Chemical Society

DOI

2022

Density Functional Theory Study of Gold-Catalyzed 1,2-Diarylation of Alkenes: π-Activation versus Migratory Insertion Mechanisms

The Journal of Organic Chemistry

DOI

2022

Theoretical Insight into the Mechanism and Selectivity in Manganese-Catalyzed Oxidative C(sp3)–H Methylation

ACS Catalysis

DOI

2022

Unraveling the Mechanism of Palladium-Catalyzed Base-Free Cross-Coupling of Vinyl Carboxylates: Dual Role of Arylboronic Acids as a Reducing Agent and a Coupling Partner

ACS Catalysis

DOI

2022

Concise Derivation of Formulas for Calculating the Bonding Ability of Hybrid Orbitals and the Angle between Hybrid Orbitals

University Chemistry

DOI

2022

New Type of Catalytic Tandem Reactions Characterized by “Process Separation”

University Chemistry

DOI

2022

Derivations of the Recurrence Formula for Eigendeterminants and Eigenenergy Levels of Linear and Monocyclic Conjugated Polyenes

University Chemistry

DOI

2022

Revealing the Stereoselective Rule of Electrocyclic Reactions of Chain Conjugated Polyenes by Performing Quantum Chemical Calculations

University Chemistry

DOI

2022

Understanding the Effect of Solvents on the Nucleophilicity of CH3O-/CH3S- Using Quantum Chemical Calculations

University Chemistry

DOI

2021

金催化炔基苯并二(口恶)英环化合成8-羟基异香豆素的理论研究

《高等学校化学学报》

2021

Key role of a π–π complex in diaryl cross-coupling between aryldiazonium salts and arylboronic acids using photosensitizer-free gold/photoredox catalysis

Organic Chemistry Frontiers

DOI

2021

Mechanistic insight into construction of axially chiral biaryls via palladium/chiral norbornene cooperative catalysis: a DFT-based computational study

Catalysis Science & Technology

DOI

2021

Boosting Fast and Stable Alkali Metal Ion Storage by Synergistic Engineering of Oxygen Vacancy and Amorphous Structure

Advanced Functional Materials

DOI

2021

Control of atroposelectivity via non-covalent interaction in Cu-catalyzed synthesis of axially chiral biaryls from azonaphthalenes and arylboronic acids

Molecular Catalysis

DOI

2021

DFT Mechanistic Study of Ir III /Ni II -Metallaphotoredox-Catalyzed Difluoromethylation of Aryl Bromides

Inorganic Chemistry

DOI

2021

First-principles study of interfacial effects toward oxygen reduction reaction of palladium/La1-xSrxCo1-yFeyO3-δ cathodes in solid oxide fuel cells

Applied Surface Science

DOI

2021

Revisit sodium-storage mechanism of metal selenides in ether-based electrolytes: Electrochemically-driven Cu permeation to the formation of Cu2-xSe

Energy storage materials

DOI

2021

Mechanistic Insights into Formation of All-Carbon Quaternary Centers via Scandium-Catalyzed C–H Alkylation of Imidazoles with 1,1-Disubstituted Alkenes

The Journal of Organic Chemistry

DOI

2021

DFT study of Ni/NHC-catalyzed C–H alkylation of fluoroarenes with alkenes to synthesize fluorotetralins: mechanism, chemoselectivity of C–H vs. C–F bond activation, and regio- and enantioselectivities of C–H bond activation

Organic Chemistry Frontiers

DOI

2021

Mechanistic insights into Ni-catalyzed hydrogen atom transfer (HAT)-triggered hydrodefluorination of CF 3 -substituted alkenes

Dalton Transactions

DOI

2021

Computational Chemistry on Reactions of Ethylmagnesium Bromide with Diisopropyl Ketone

University Chemistry

DOI

2020

Mechanistic Insight into Palladium-Catalyzed γ-C(sp3)–H Arylation of Alkylamines with 2-Iodobenzoic Acid: Role of the o-Carboxylate Group

Inorganic Chemistry

DOI

2020

DFT study on synergetic Ir/Cu-metallaphotoredox catalyzed trifluoromethylation of aryl bromides

Molecular Catalysis

DOI

2020

Mechanistic Insights into Hydroformylation Catalyzed by Cationic Cobalt(II) Complexes: In Silico Modification of the Catalyst System

ACS Catalysis

DOI

2020

Site- and Enantiodifferentiating C(sp3)–H Oxidation Enables Asymmetric Access to Structurally and Stereochemically Diverse Saturated Cyclic Ethers

Journal of the American Chemical Society

DOI

2020

Theoretical insight into the different reactivities of aliphatic and aromatic terminal alkynes towards homopropargyl alcohols via Au(I) catalysis

Molecular Catalysis

DOI

2020

Mechanism and Origins of Enantio- and Regioselectivities in Catalytic Asymmetric Minisci-Type Addition to Heteroarenes

The Journal of Organic Chemistry

DOI

2020

The oxidation mechanism investigation of benzene catalyzed by palladium nanoparticle: A ReaxFF molecular dynamics

Fuel

DOI

2020

Computational Study on Why and How of Nonconventional meta-C–H Arylation of Electron-Rich Arenes via Pd/Quinoxaline-Based Ligand/Norbornene Cooperative Catalysis

The Journal of Organic Chemistry

DOI

2020

Computational Clarification of Synergetic RuII/CuI-Metallaphotoredox Catalysis in C(sp3)–N Cross-Coupling Reactions of Alkyl Redox-Active Esters with Anilines

ACS Catalysis

DOI

2020

Theoretical Insight into Palladium(II)–Counterion–Ligand Cooperative Regiodivergent Syntheses of Indolo[3,2- c ]coumarins and Benzofuro[3,2- c ]quinolinones from Diphenylethyne Derivatives

Inorganic Chemistry

DOI

2020

Deciphering the role of acid additives in chiral diamine-catalyzed asymmetric aldol reactions of cyclohexanones with aldehydes

Molecular Catalysis

DOI

2020

Mechanism and Origin of MAD‐Induced Ni/N‐Heterocyclic Carbene‐Catalyzed Regio‐ and Enantioselective C−H Cyclization of Pyridines with Alkenes

Chemistry - A European Journal

DOI

2020

Computational mechanistic study on Pd-catalyzed stereoselective synthesis of Z-1,3- and E-1,4-enynes from ligand-controlled regiodivergent hydroalkynylations of allenamides

Molecular Catalysis

DOI

2019

Mechanism of Cobalt-Catalyzed Direct Aminocarbonylation of Unactivated Alkyl Electrophiles: Outer-Sphere Amine Substitution To Form Amide Bond

ACS Catalysis

DOI

2019

DFT Study on Photosensitizer-Free Visible-Light-Mediated Au-Catalyzed cis-Difunctionalization of Alkynes: Mechanism and Selectivities as Compared to Rh Catalysis

The Journal of Organic Chemistry

DOI

2019

Solvent dependence of the stereoselectivity in bipyridine N,N′-dioxide catalyzed allylation of aromatic aldehydes: A computational perspective

Molecular Catalysis

DOI

2019

First-principles study of oxygen reduction reaction on Pd-doped LaxSr1-xCoyFe1-yO3-δ cathodes of solid oxide fuel cells

International Journal of Hydrogen Energy

DOI

2019

Mechanistic Investigation of Au(III)‐Catalyzed Cycloisomerizations of N‐Propargylcarboxamides

European Journal of Organic Chemistry

DOI

2019

Mechanistic Study on the Decarboxylative sp3 C–N Cross-Coupling between Alkyl Carboxylic Acids and Nitrogen Nucleophiles via Dual Copper and Photoredox Catalysis

Inorganic Chemistry

DOI

2019

Theoretical Insight into the Mechanism and Origin of Divergent Reactivity in the Synthesis of Benzo-Heterocycles from o-Alkynylbenzamides Catalyzed by Gold and Platinum Complexes

The Journal of Organic Chemistry

DOI

2019

Mechanistic picture of the redox-neutral C C bond cleavage in 1,3-dilignol lignin model compound catalyzed by [Ru(Cl)(H)(PPh3)3]/triphos

Molecular Catalysis

DOI

2019

DFT study of fructose dehydration to 5-hydroxymethylfurfural catalyzed by imidazolium-based ionic liquid

Chemical Physics Letters

DOI

2019

Mechanistic Insights into Formaldehyde-Blocked Lignin Condensation: A DFT Study

The Journal of Physical Chemistry C

DOI

2019

Computational study on the 1,3-diyne synthesis from gold( i )-catalyzed alkynylation of terminal alkynes with alkynyl hypervalent iodine reagents under the aid of a silver complex and 1,10-phenanthroline

Catalysis Science & Technology

DOI

2019

Theoretical investigation on the mechanism of glucose-to-fructose isomerization synergistically catalyzed by MnCl 2 and [C 4 SO 3 HMIM][CH 3 SO 3 ] in [BMIM]Cl

New Journal of Chemistry

DOI

2018

咪唑醋酸离子液体催化CO2交联壳聚糖的微观机理研究

《齐鲁工业大学学报》

2018

Mechanistic insight into β‒O‒4 linkage cleavage of lignin model compound catalyzed by a SO3H-functionalized imidazolium ionic liquid: An unconventional E1 elimination

Molecular Catalysis

DOI

2018

Theoretical Insight into the Au(I)-Catalyzed Intermolecular Condensation of Homopropargyl Alcohols with Terminal Alkynes: Reactant Stoichiometric Ratio-Controlled Chemodivergence

The Journal of Organic Chemistry

DOI

2018

Cover Feature: The Dual Role of Gold(I) Complexes in Photosensitizer‐Free Visible‐Light‐Mediated Gold‐Catalyzed 1,2‐Difunctionalization of Alkynes: A DFT Study (Chem. Eur. J. 53/2018)

Chemistry - A European Journal

DOI

2018

Theoretical Insight into Ligand- and Counterion-Controlled Regiodivergent Reactivity in Synthesis of Borylated Furans: 1,2-H vs 1,2-B Migration

ACS Catalysis

DOI

2018

Mechanistic exploration of CpRe(CO)3-catalyzed coupling of chloromethyloxirane with CO2: Unexpected potentials of CO ligands

Molecular Catalysis

DOI

2018

The Dual Role of Gold(I) Complexes in Photosensitizer‐Free Visible‐Light‐Mediated Gold‐Catalyzed 1,2‐Difunctionalization of Alkynes: A DFT Study

Chemistry - A European Journal

DOI

2018

Theoretical Insight into the Mechansim and Origin of Ligand-Controlled Regioselectivity in Homogenous Gold-Catalyzed Intramolecular Hydroarylation of Alkynes

The Journal of Organic Chemistry

DOI

2018

Formation of bicyclic polycyclic aromatic hydrocarbons (PAHs) from the reaction of a phenyl radical with cis -3-penten-1-yne

RSC Advances

DOI

2018

Theoretical insight into the mechanism, regioselectivity, and substituent group effect of Rh-catalyzed synthesis of 1,2-benzothiazines from NH-sulfoximines and diazo compounds

Organic & Biomolecular Chemistry

DOI

2018

Theoretical study on the effective dehydrochlorination of 1,2-dichloroethane catalyzed by tetraalkylphosphonium chlorides: electrostatically controlled reactivity

New Journal of Chemistry

DOI

2018

Theoretical insight into the zinc( ii )-catalyzed synthesis of 2-indolyltetrahydroquinolines from N -propargylanilines and indoles: cross-dehydrogenative coupling with temporally separated catalytic activity

Catalysis Science & Technology

DOI

2017

Theoretical Insight into the Conversion Mechanism of Glucose to Fructose Catalyzed by CrCl2in Imidazolium Chlorine Ionic Liquids

The Journal of Physical Chemistry B

DOI

2017

New Insight into the Formation Mechanism of Imidazolium-Based Ionic Liquids from N-Alkyl Imidazoles and Halogenated Hydrocarbons: A Polar Microenvironment Induced and Autopromoted Process

The Journal of Physical Chemistry A

DOI

2017

Mechanistic study on the Rh(III)-catalyzed synthesis of indolines via selective O-atom transfer of arylnitrones: Origins of the regioselectivity and the improved yield with pivalic acid additive

Journal of Organometallic Chemistry

DOI

2017

Theoretical Elucidation of the Mechanism and Kinetic Experimental Phenomena on the Esterification of α-Tocopherol with Succinic Anhydride: Catalysis of a Histidine Derivative vs an Imidazolium-Based Ionic Liquid

The Journal of Organic Chemistry

DOI

2017

DFT Study on the Formation Mechanism of Normal and Abnormal N-Heterocyclic Carbene–Carbon Dioxide Adducts from the Reaction of an Imidazolium-Based Ionic Liquid with CO2

The Journal of Physical Chemistry B

DOI

2017

Molecular modelling investigations on the possibility of phenanthrene dimers to be the primary nuclei of soot

Combustion Theory and Modelling

DOI

2017

Effects of PdO modification on the performance of La0.6Sr0.4Co0.2Fe0.8O3−δ cathodes for solid oxide fuel cells: A first principle study

International Journal of Hydrogen Energy

DOI

2017

Decisive effects of solvent and substituent on the reactivity of Ru-catalyzed hydrogenation of ethyl benzoate to benzyl alcohol and ethanol: A DFT study

Molecular Catalysis

DOI

2017

Naphthalene formation pathways from phenyl radical via vinyl radical (C2H3) and vinylacetylene (C4H4): computational studies on reaction mechanisms and kinetics

Canadian Journal of Chemistry

DOI

2017

Modeling interactions between a β‐O‐4 type lignin model compound and 1‐allyl‐3‐methylimidazolium chloride ionic liquid

Biopolymers

DOI

2017

Hot Hole Enhanced Synergistic Catalytic Oxidation on Pt‐Cu Alloy Clusters

Advanced Science

DOI

2017

Theoretical elucidation of the potential possibility of synthesizing arylboronic acids via Rh-catalytic borylations of aryl acetylene and aryl ethylene

Journal of Organometallic Chemistry

DOI

2017

A theoretical elucidation: why does a SO 3 H-functionalized imidazolium-based ionic liquid catalyze the conversion of 5-hydroxymethylfurfural to levulinic acid?

New Journal of Chemistry

DOI

2017

How and why a [Bu 4 P][Im]/CO 2 system efficiently catalyzes the hydration of propargylic alcohols to α-hydroxy ketones: electrostatically controlled reactivity

Catalysis Science & Technology

DOI

2016

Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids

The Journal of Physical Chemistry B

DOI

2016

DFT study of the adsorption of 2,3,7,8-tetrachlorodibenzo-p-dioxin on pristine and Ni-doped boron nitride nanotubes

Chemosphere

DOI

2016

Dynamic Conversion Between Se–N Covalent and Noncovalent Interactions

The Journal of Physical Chemistry A

DOI

2016

Reexamination of CO formation during formic acid decomposition on the Pt(1 1 1) surface in the gas phase

Chemical Physics Letters

DOI

2016

DFT Study on the Mechanism of Formic Acid Decomposition by a Well-Defined Bifunctional Cyclometalated Iridium(III) Catalyst: Self-Assisted Concerted Dehydrogenation via Long-Range Intermolecular Hydrogen Migration

ACS Catalysis

DOI

2016

Theoretical study of the mechanism of formic acid decomposition on the PdAg(111) surface

International Journal of Hydrogen Energy

DOI

2016

Theoretical study of the reaction of chitosan monomer with 2,3-epoxypropyl-trimethyl quaternary ammonium chloride catalyzed by an imidazolium-based ionic liquid

Carbohydrate Polymers

DOI

2016

Performance of density functional theory on the anisotropic halogen···halogen interactions and potential energy surface: Problems and possible solutions

International Journal of Quantum Chemistry

DOI

2016

Fe3O4@β-CD nanocomposite as heterogeneous Fenton-like catalyst for enhanced degradation of 4-chlorophenol (4-CP)

Applied Catalysis B: Environmental

DOI

2016

Theoretical study of the mechanism of two successive N-methylene C–H bond activations on a phosphine-tethered N-heterocyclic carbene on a triruthenium carbonyl cluster

RSC Advances

DOI

2015

酸性咪唑离子液体催化纤维素降解的分子机制

《中国科学:化学》

2015

铂催化2-烯炔苯甲醛水合环化反应的机理及化学选择性的理论研究（英文）

《高等学校化学学报》

2015

钴掺杂氮化硼纳米管吸附氯酚类污染物的理论研究

《物理化学学报》

2015

Theoretical Explanation for How SO3H‐Functionalized Ionic Liquids Promote the Conversion of Cellulose to Glucose

ChemPhysChem

DOI

2015

Mechanism of the sequential activation of two C–H bonds of a NHC N-methyl group on a triruthenium carbonyl cluster

Theoretical Chemistry Accounts

DOI

2015

Theoretical Elucidation of Glucose Dehydration to 5-Hydroxymethylfurfural Catalyzed by a SO3H-Functionalized Ionic Liquid

The Journal of Physical Chemistry B

DOI

2015

Theoretical description for the Rh(I)-catalyzed borylation mechanism of a typical aryl cyanide

Journal of Organometallic Chemistry

DOI

2015

A simple and convenient method to synthesize N-[(2-hydroxyl)-propyl-3-trimethylammonium] chitosan chloride in an ionic liquid

Carbohydrate Polymers

DOI

2015

ChemInform Abstract: Transition Metal‐Free One‐Pot Synthesis of Fused 1,4‐Thiazepin‐5(4H)‐ones and Theoretical Study of the S—N Type Smiles Rearrangement Process.

ChemInform

DOI

2015

Core–shell superparamagnetic Fe3O4@β-CD composites for host–guest adsorption of polychlorinated biphenyls (PCBs)

Journal of Colloid and Interface Science

DOI

2015

A theoretical model investigation of peptide bond formation involving two water molecules in ribosome supports the two-step and eight membered ring mechanism

Chemical Physics

DOI

2015

Comparative theoretical study of formic acid decomposition on PtAg(111) and Pt(111) surfaces

RSC Advances

DOI

2015

Reexamination of formic acid decomposition on the Pt(111) surface both in the absence and in the presence of water, from periodic DFT calculations

Catalysis Science & Technology

DOI

2014

Theoretical elucidation of the dual role of [HMIm]BF4 ionic liquid as catalyst and extractant in the oxidative desulfurization of dibenzothiophene

Journal of Molecular Catalysis A Chemical

DOI

2014

New mechanism of the direct pathway for formic acid oxidation on Pd(111)

Computational and Theoretical Chemistry

DOI

2014

Mechanistic insight into the hydrodesulfurization of thiophene by a molecular tungsten complex W(PMe3)4(η2-CH2PMe2)H

Applied Catalysis A General

DOI

2014

Transition Metal-Free One-Pot Synthesis of Fused 1,4-Thiazepin-5(4H)-ones and Theoretical Study of the S–N Type Smiles Rearrangement Process

The Journal of Organic Chemistry

DOI

2014

Adsorption behaviors of monomer and dimer of formic acid on Pt (111) in the absence and presence of water

Journal of Molecular Modeling

DOI

2014

Theoretical Investigation of the Controlled Metathesis Reactions of Methylruthenium(II) Complexes with Terminal Acetylenes

European Journal of Inorganic Chemistry

DOI

2014

Theoretical study of the adsorption of pentachlorophenol on the pristine and Fe-doped boron nitride nanotubes

Journal of Molecular Modeling

DOI

2014

New Insight into the Decomposition Mechanism of Formic Acid on Pd(111): Competing Formation of CO2 and CO

The Journal of Physical Chemistry C

DOI

2014

Theoretical study of the inclusion complexation of TCDD with cucurbit[n]urils

RSC Advances

DOI

2014

Computational rationalization of the selective C–H and C–F activations of fluoroaromatic imines and ketones by cobalt complexes

Organic & Biomolecular Chemistry

DOI

2013

Theoretical study on the origin of enantioselectivity in the primary amine–Brønsted acid catalyzed epoxidation of cyclic enones

Tetrahedron Asymmetry

DOI

2013

New Understanding of the Formation of PCDD/Fs from Chlorophenol Precursors: A Mechanistic and Kinetic Study

The Journal of Physical Chemistry A

DOI

2013

The germanium-doped boron nitride nanotube serving as a potential resource for the detection of carbon monoxide and nitric oxide

Computational Materials Science

DOI

2013

Theoretical study on the mechanism of selective C−F bond activation of perfluorinated toluene promoted by Co(PMe3)4

Computational and Theoretical Chemistry

DOI

2013

New Insight into the Formation Mechanism of PCDD/Fs from 2-Chlorophenol Precursor

Environmental Science & Technology

DOI

2013

Theoretical study on the mechanism of the side reaction of 1-butyl-3-methylimidazolium cation with d-glucose

Carbohydrate Research

DOI

2013

Theoretical study on the mechanism of the reaction of alkylmethylimidazolium cation with benzaldehyde involved in the base-catalyzed Baylis–Hillman reaction

Computational and Theoretical Chemistry

DOI

2013

Theoretical Study of Methanol Decomposition Mediated by Au3+, Au3 and Au3−: Mechanism and Effect of Charge State of Gold on its Catalytic Activity

Progress in Reaction Kinetics and Mechanism

DOI

2013

Prediction of Redox Potentials of Adrenaline and Its Supramolecular Complex with Glycine: Theoretical and Experimental Studies

The Journal of Physical Chemistry B

DOI

2013

ChemInform Abstract: One‐Pot Synthesis of Benzo[1,4]thiazin‐3(4H)‐ones and a Theoretical Study of the S—N Type Smiles Rearrangement Mechanism.

ChemInform

DOI

2013

Adsorption of TCDD with 1-butyl-3-methylimidazolium dicyanamide ionic liquid: A combined molecular dynamics simulation and quantum chemistry study

Chemosphere

DOI

2012

硫脲催化硝基烯与硫叶立德的不对称Michael加成反应

《物理化学学报》

2012

Interface Behaviors of Acetylene and Ethylene Molecules with 1-Butyl-3-methylimidazolium Acetate Ionic Liquid: A Combined Quantum Chemistry Calculation and Molecular Dynamics Simulation Study

ACS Applied Materials & Interfaces

DOI

2012

Selective activation of C–F and C–H bonds with iron complexes, the relevant mechanism study by DFT calculations and study on the chemical properties of hydrido iron complex

Dalton Transactions

DOI

2012

Theoretical investigation on Pt( ii )- and Au( i )-mediated cycloisomerizations of propargylic 3-indoleacetate: [3 + 2]- versus [2 + 2]-cycloaddition products

Organic & Biomolecular Chemistry

DOI

2012

Theoretical Study of the Oxidation of Formic Acid on the PtAu(111) Surface in the Continuum Water Solution Phase

The Journal of Physical Chemistry C

DOI

2012

Theoretical Elucidation of the Mechanism of Cleavage of the Aromatic CC Bond in Quinoxaline by a Tungsten‐Based Complex [W(PMe3)4(η2‐CH2PMe2)H]

Chemistry - A European Journal

DOI

2012

New insight into the CO formation mechanism during formic acid oxidation on Pt(111)

Catalysis Communications

DOI

2012

One-Pot Synthesis of Benzo[1,4]thiazin-3(4H)-ones and a Theoretical Study of the S–N Type Smiles Rearrangement Mechanism

The Journal of Organic Chemistry

DOI

2012

One-Pot Synthesis of Dendritic Gold Nanostructures in Aqueous Solutions of Quaternary Ammonium Cationic Surfactants: Effects of the Head Group and Hydrocarbon Chain Length

ACS Applied Materials & Interfaces

DOI

2012

Theoretical illustration on the catalytic effect of alanine methyl ester nitrate ionic liquid on the Diels–Alder reaction between cyclopentadiene and methacrylate

Computational and Theoretical Chemistry

DOI

2012

The OH-initiated atmospheric oxidation of divinyl sulfoxide: A theoretical investigation on the reaction mechanism

Chemical Physics Letters

DOI

2012

Molecular inclusion of PCB126 by beta-cyclodextrin: a combined molecular dynamics simulation and quantum chemical study

Journal of Inclusion Phenomena and Macrocyclic Chemistry

DOI

2012

Theoretical Insight into PtCl2-Catalyzed Isomerization of Cyclopropenes to Allenes

Organometallics

DOI

2012

HYDROGEN BOND NETWORK OF 1-ALKYL-3-METHYLIMIDAZOLIUM IONIC LIQUIDS: A NETWORK THEORY ANALYSIS

Journal of Theoretical and Computational Chemistry

DOI

2012

Theoretical Elucidation on the Regio-, Diastereo-, and Enantio-Selectivities of Chiral Primary–Tertiary Diamine Catalyst for Asymmetric Direct Aldol Reactions of Aliphatic Ketones

The Journal of Physical Chemistry A

DOI

2012

Theoretical investigation on the Pt(ІІ)-catalyzed [3+2] cycloaddition reactions of propargyl ether derivatives with n-butyl vinyl ether

Computational and Theoretical Chemistry

DOI

2012

Theoretical investigation of the oxidation pathways of the Cl-initiated reaction of 2-methyl-3-buten-2-ol

Molecular Physics

DOI

2012

How Do the Thiolate Ligand and Its Relative Position Control the Oxygen Activation in the Cysteine Dioxygenase Model?

The Journal of Physical Chemistry A

DOI

2012

Understanding the mechanism of cellulose dissolution in 1-butyl-3-methylimidazolium chloride ionic liquid via quantum chemistry calculations and molecular dynamics simulations

Journal of Computer-Aided Molecular Design

DOI

2012

Theoretical and experimental study on the molecular recognition of adrenaline by supramolecular complexation with crown ethers

Computers in Biology and Medicine

DOI

2012

Theoretical Study of Methanol Oxidation on the PtAu(111) Bimetallic Surface: CO Pathway vs Non-CO Pathway

The Journal of Physical Chemistry C

DOI

2011

碳纳米管与咪唑类离子液体相互作用机制的理论研究

《中国科学:化学》

2011

Theoretical Investigation on the Chiral Diamine-Catalyzed Epoxidation of Cyclic Enones: Mechanism and Effects of Cocatalyst

The Journal of Physical Chemistry A

DOI

2011

A comparative theoretical study for the methanol dehydrogenation to CO over Pt3 and PtAu2 clusters

Journal of Molecular Modeling

DOI

2011

Theoretical Insight into the Mechanism of CO Inserting into the N–H Bond of the Iron(II) Amido Complex (dmpe)2Fe(H)(NH2): An Unusual Self-Promoted Reaction

Organometallics

DOI

2011

Theoretical Study of the Reactions of 2-Chlorophenol over the Dehydrated and Hydroxylated Silica Clusters

The Journal of Physical Chemistry A

DOI

2011

The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM study

Organic & Biomolecular Chemistry

DOI

2011

Theoretical study of the moisture-enhanced catalysis of CO oxidation over Au nanoparticles

Scientia Sinica Chimica

DOI

2011

DFT study of the interactions of 2-chlorophenol/2-chlorophenoxy radical with the (6,0) single-walled ZnO nanotubes with and without an oxygen vacancy

Computational and Theoretical Chemistry

DOI

2011

Theoretical evaluation of the configurations and Raman spectra of 209 polychlorinated biphenyl congeners

Chemosphere

DOI

2011

A comparative theoretical study of the catalytic activities of Au 2 - and AuAg- dimers for CO oxidation

Journal of Molecular Modeling

DOI

2011

Theoretical investigation on the inclusion of TCDD with β-cyclodextrin by performing QM calculations and MD simulations

Journal of Hazardous Materials

DOI

2011

Theoretical Study for Pyridinium-Based Ionic Liquid 1-Ethylpyridinium Trifluoroacetate: Synthesis Mechanism, Electronic Structure, and Catalytic Reactivity

The Journal of Physical Chemistry A

DOI

2011

A density functional theory study of NO reduction promoted by Au4 + and Au4

International Conference on Remote Sensing, Environment and Transportation Engineering

DOI

2011

Reactivity of the Alkaline Pretreated Nanoporous Gold for the CO Oxidation

Catalysis Letters

DOI

2011

Silver nanoplates prepared by modified galvanic displacement for surface-enhanced Raman spectroscopy

Nanoscale

DOI

2010

硅掺杂的氮化硼纳米管对氯化氰吸附性能的理论研究

《化学学报》

2010

New insight into the formation mechanism of imidazolium-based halide salts

Journal of Molecular Modeling

DOI

2010

Double bond isomerization of butene catalyzed by 1-ethyl-3-methyl-imidazolium chloride: Concerted or stepwise mechanism?

Computational and Theoretical Chemistry

DOI

2010

Theoretical study on the interactions between methanol and imidazolium-based ionic liquids

Journal of Molecular Modeling

DOI

2010

Investigation on the Inclusions of PCB52 with Cyclodextrins by Performing DFT Calculations and Molecular Dynamics Simulations

The Journal of Physical Chemistry A

DOI

2010

Theoretical Investigation on the Isomerization Reaction of 4-Phenyl-hexa-1,5-enyne Catalyzed by Homogeneous Au Catalysts

The Journal of Physical Chemistry A

DOI

2010

Theoretical elucidation on the functional role of pyrrolidine‐type ionic liquids in inducing stereoselectivity of the Michael addition of cyclohexanone with trans‐β‐nitrostyrene

Chirality

DOI

2010

Theoretical study on the hydrogen bond interaction of 1:1 supermolecular complexes of protonated adrenaline with formate anion and its derivatives

Journal of Molecular Structure THEOCHEM

DOI

2010

On the Origin of the Visible‐Light Activity of Titanium Dioxide Doped with Carbonate Species

ChemPhysChem

DOI

2010

Probing anion–cellulose interactions in imidazolium-based room temperature ionic liquids: a density functional study

Carbohydrate Research

DOI

2010

DFT Study on CO Oxidation Catalyzed by PtmAun (m + n = 4) Clusters: Catalytic Mechanism, Active Component, and the Configuration of Ideal Catalysts

The Journal of Physical Chemistry C

DOI

2010

Structures of Au/Pt bimetallic clusters: homogeneous or segregated?

Journal of Molecular Modeling

DOI

2010

Morphology‐Dependent Gas‐Sensing Properties of ZnO Nanostructures for Chlorophenol

Chemistry - An Asian Journal

DOI

2010

A THEORETICAL INVESTIGATION OF THE INTERACTIONS BETWEEN CELLULOSE AND 1-BUTYL-3-METHYLIMIDAZOLIUM CHLORIDE

Journal of Theoretical and Computational Chemistry

DOI

2010

Theoretical Elucidation of Au(I)-Catalyzed Cycloisomerizations of Cycloalkyl-substituted 1,5-Enynes: 1,2-alkyl Shift versus C−H Bond Insertion Products

The Journal of Physical Chemistry A

DOI

2010

Theoretical study on the asymmetric Michael addition of cyclohexanone with trans‐β‐nitrostyrene catalyzed by a pyrrolidine‐type chiral ionic liquid

Chirality

DOI

2010

Mechanism Study of the Gold-Catalyzed Cycloisomerization of α-Aminoallenes: Oxidation State of Active Species and Influence of Counterion

The Journal of Physical Chemistry A

DOI

2010

Mechanism of N2O Formation During NO Reduction on the Au(111) Surface

The Journal of Physical Chemistry C

DOI

2010

Structure of 1-Butylpyridinium Tetrafluoroborate Ionic Liquid: Quantum Chemistry and Molecular Dynamic Simulation Studies

The Journal of Physical Chemistry A

DOI

2009

Au10团簇结构与电性质的理论研究

《化学学报》

2009

A theoretical study of silicon-doped boron nitride nanotubes serving as a potential chemical sensor for hydrogen cyanide

Nanotechnology

DOI

2009

A comparative theoretical study of the reactivities of the Al+ and Cu+ ions toward methylamine and dimethylamine

International Journal of Quantum Chemistry

DOI

2009

Theoretical Study of the CO Oxidation Mediated by Au3+, Au3, and Au3−: Mechanism and Charge State Effect of Gold on Its Catalytic Activity

The Journal of Physical Chemistry C

DOI

2009

Theoretical study of the Michael addition of acetylacetone to methyl vinyl ketone catalyzed by the ionic liquid 1‐butyl‐3‐methylimidazolium hydroxide

International Journal of Quantum Chemistry

DOI

2009

Characterizing the properties of the cation and ion pair for the cyclic tetramethylguanidinium nitrate ionic liquid

Journal of Molecular Structure THEOCHEM

DOI

2009

Synthesis and structures of two novel indolo[3,2-b] carbazole derivatives

Structural Chemistry

DOI

2009

Reexamination of the reaction of 4-chlorophenol with hydroxyl radical

Chemical Physics Letters

DOI

2009

A Density Functional Theory Study of the Water−Gas Shift Reaction Promoted by Neutral, Anionic, and Cationic Gold Dimers

The Journal of Physical Chemistry C

DOI

2009

Silicon-doped carbon nanotubes: a potential resource for the detection of chlorophenols/chlorophenoxy radicals

Nanotechnology

DOI

2009

A Density Functional Theory Study on the Ring-Opening Polymerization of d-Lactide Catalyzed by a Bifunctional-Thiourea Catalyst

Australian Journal of Chemistry

DOI

2008

双官能团硫脲催化丙交酯开环聚合反应的理论研究

《化学学报》

2008

甲醇协助丙交酯开环聚合反应的理论研究

《高等学校化学学报》

2008

Insight into the mechanism of the Michael addition of malononitrile to α,β-unsaturated imides catalyzed by bifunctional thiourea catalysts

Tetrahedron Asymmetry

DOI

2008

Geometrical and electronic structures of the dication and ion pair in the geminal dicationic ionic liquid 1,3-bis[3-methylimidazolium-yl]propane bromide

Journal of Molecular Structure THEOCHEM

DOI

2008

Theoretical Study of the Adsorption of Carbon Monoxide on Pristine and Silicon-Doped Boron Nitride Nanotubes

Australian Journal of Chemistry

DOI

2008

A New Family of Heterofullerenes: Stoichiometric TiO2 Nanoclusters

The Journal of Physical Chemistry C

DOI

2008

Adsorption of formaldehyde molecule on the pristine and silicon-doped boron nitride nanotubes

Chemical Physics Letters

DOI

2008

A DFT study of the reactions of the Cu+ ion with methylamine and dimethylamine

Journal of Molecular Structure THEOCHEM

DOI

2008

Thinnest Titanium Dioxide Nanowires Assembled by Ti2O4 Building Blocks

The Journal of Physical Chemistry C

DOI

2008

A DFT study on the hydrolysis stabilities of silica molecular chains and rings based on the two-membered rings

Journal of Molecular Structure THEOCHEM

DOI

2008

ChemInform Abstract: A Novel One‐Pot Synthesis of Pyrroloquinoline and Pyrroloisoquinoline Derivatives in Ionic Liquid.

ChemInform

DOI

2008

Theoretical evidence on O–N type smiles rearrangement mechanism: a computational study on the intramolecular cyclization of N‐methyl‐2‐(2‐chloropyridin‐3‐yloxy)‐acetamide anion

Journal of Physical Organic Chemistry

DOI

2008

ChemInform Abstract: A Novel DBU‐Promoted S—N‐Type Smiles Rearrangement Reaction under Controlled Microwave Heating.

ChemInform

DOI

2008

Electrocatalytic activity of bimetallic platinum–gold catalysts fabricated based on nanoporous gold

Physical Chemistry Chemical Physics

DOI

2007

硼碳团簇BnC2（n=1～6）的理论研究

《化学学报》

2007

硼氮掺杂的碳纳米管对硫化氢气敏性能的理论研究

《化学学报》

2007

N-烷基吡啶阳离子及其与若干阴离子形成的离子对结构的理论研究

《化学学报》

2007

Density Functional Theory Study on the Cycloaddition of Carbon Dioxide with Propylene Oxide Catalyzed by Alkylmethylimidazolium Chlorine Ionic Liquids

The Journal of Physical Chemistry A

DOI

2007

Theoretical study on the enantioselective α-amination reaction of 1,3-dicarbonyl compounds catalyzed by a bifunctional-urea

Tetrahedron Asymmetry

DOI

2007

Potential High-Capacity Hydrogen Storage Medium: Hydrogenated Silicon Fullerenes

The Journal of Physical Chemistry C

DOI

2007

Reactivity of silicon‐doped carbon nanotubes toward small gaseous molecules in the atmosphere

International Journal of Quantum Chemistry

DOI

2007

A Novel One-pot Synthesis of Pyrroloquinoline and Pyrroloisoquinoline Derivatives in Ionic Liquid

Chemistry Letters

DOI

2007

Theoretical Investigation of the Formation of Hydrogen Peroxide from H2 and O2 over Anionic Gold Clusters Aun- (n = 1−4)

The Journal of Physical Chemistry C

DOI

2007

Density functional theory study of BnC (n=1–7) clusters

Journal of Molecular Structure THEOCHEM

DOI

2007

Theoretical Study of the Mechanism for the Markovnikov Addition of Imidazole to Vinyl Acetate Catalyzed by the Ionic Liquid [bmIm]OH

The Journal of Physical Chemistry A

DOI

2007

A DFT study on the mechanism and regioselectivity of the tandem O-nitroso aldol/Michael reaction of nitrosobenzene and cyclohexenone

Journal of Molecular Structure THEOCHEM

DOI

2007

Density Functional Theory Study of Geometrical Structures and Electronic Properties of Silica Nanowires.

ChemInform

DOI

2007

Erratum: “Theoretical study of the electronic transport property of the hydrogen-Pt contact system” [Appl. Phys. Lett. 89, 182119 (2006)]

Applied Physics Letters

DOI

2007

Theoretical Study of the Oxidation Reactions of Methylacrylic Acid and Methyl Methacrylate by Triplet O2

The Journal of Physical Chemistry A

DOI

2007

Theoretical study on the Diels–Alder reaction of cyclopentadiene with methacrolein catalyzed by diethylimidazolium cation

International Journal of Quantum Chemistry

DOI

2007

NO migration from N‐methyl‐N‐nitrosobenzene‐sulfonamide to 3,6‐dibromocarbazole: Concerted or stepwise reaction path?

International Journal of Quantum Chemistry

DOI

2006

二元硅氧环与CFn（n=1～3）自由基反应的理论研究

《化学学报》

2006

Theoretical study of the bifunctional-urea catalyzed Michael reaction of 1,3-dicarbonyl compounds and nitroolefins: reaction mechanism and enantioselectivity

Tetrahedron Asymmetry

DOI

2006

A novel aluminum-doped carbon nanotubes sensor for carbon monoxide

Journal of Molecular Structure THEOCHEM

DOI

2006

Theoretical study of the electronic transport property of the hydrogen-Pt contact system

Applied Physics Letters

DOI

2006

Density Functional Theory Study of Geometrical Structures and Electronic Properties of Silica Nanowires

The Journal of Physical Chemistry B

DOI

2006

Boron-Doped Carbon Nanotubes Serving as a Novel Chemical Sensor for Formaldehyde

The Journal of Physical Chemistry B

DOI

2006

A Family of Stable Silica Fullerenes with Fully Coordinated Structures

The Journal of Physical Chemistry B

DOI

2006

Theoretical study of the dark-oxidation reaction mechanisms for organic polymers

Chemical Physics Letters

DOI

2006

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

Journal of Molecular Structure THEOCHEM

DOI

2006

Theoretical evidence for the reaction of N-methyl-2-pyrrolidinone with carbon disulfide

Chemical Physics Letters

DOI

2006

Density functional theory study on the geometrical and electronic structures of a new thinnest boron nanotube

Journal of Materials Chemistry

DOI

2005

Mesoscopic simulation study on a weakly charged block polyelectrolyte in aqueous solution

Journal of Molecular Modeling

DOI

2005

Theoretical prediction of a novel inorganic fullerene-like family of silicon–carbon materials

Chemical Physics Letters

DOI

2005

A New Pathway for Activation of C–C and C–H Bonds by Transition Metals in the Gas Phase

Australian Journal of Chemistry

DOI

2005

Theoretical study on magneto-structural correlation in trinuclear copper(II) complexes with the oxamato bridge

Journal of Molecular Structure THEOCHEM

DOI

2003

钒离子与乙烷反应的理论研究

《化学学报》

2003

Stability and electronic structure of AlN nanotubes

Physical review. B, Condensed matter

DOI

2003

Theoretical Study of the Reactivity of Fe+ toward OCS

The Journal of Physical Chemistry A

DOI

2003

Theoretical Investigation of the Reaction of Co+ with OCS

The Journal of Physical Chemistry A

DOI

2003

Novel insight into the mechanism of the reaction of Fe+ with ethane

Journal of Molecular Structure THEOCHEM

DOI

2003

A Comprehensive Theoretical Study on the Reactions of Sc+ with CnH2n+2 (n=1–3): Structure, Mechanism, and Potential‐Energy Surface

Chemistry - A European Journal

DOI

2002

Theoretical study of the reaction of Fe+ with CS2 in gas phase

Chemical Physics Letters

DOI

2002

Synthesis, structure and properties of a new two-photon photopolymerization initiator

Journal of Materials Chemistry

DOI

2002

Density Functional Studies of the Reactions of Lanthanide Monocations with Fluoromethane: C−F Bond Activation and Electron-Transfer Reactivity

The Journal of Physical Chemistry A

DOI

2002

Reorganization criteria and their effects on inner-sphere barriers for transition metal redox pairs M(H2O)62+/3+ (M = V, Cr, Mn, Fe and Co)

New Journal of Chemistry

DOI

2001

Ab Initio and Kinetic Calculations for the Reactions of H with (CH3)(4-n)GeHn (n = 1, 2, 3, 4)

The Journal of Physical Chemistry A

DOI

2001

Density functional studies of the reactivity in the C–F bond activation of fluoromethane by bare lanthanum monocation

Journal of Organometallic Chemistry

DOI

2001

Inner‐sphere reorganization for redox pairs M(NH3)62+/3+ (M=Mn, Fe, and Co): Models and calculations

International Journal of Quantum Chemistry

DOI

2001

Theoretical investigation on second-order nonlinear optical properties of (dicyanomethylene)-pyran derivatives

Journal of Molecular Structure

DOI

2001

Effect of structural and chemical parameters on magnetic coupling in hydroxo-bridged Cu(II) dimer

Journal of Molecular Structure THEOCHEM

DOI

2001

Theoretical studies on the electronic spectra and second-order nonlinear optical properties of N-methyl-2-(2′-thiophene)-pyrrolo[3,4]C60

Journal of Molecular Structure THEOCHEM

DOI

2001

Magnetic coupling mechanism in singly bridged binuclear systems

Chemical Physics Letters

DOI

2001

The electron-transfer reaction for Co(H2O)62+/3+

Journal of Molecular Structure THEOCHEM

DOI

2000

Co（H2O）62+/3+体系电子转移反应动力学的理论研究

《物理化学学报》

2000

Influence of structural parameters of Cu2O2 core on magnetic coupling in alkoxo-bridged Cu(II) binuclear system

Chemical Physics Letters

DOI

2000

Ab initio study of the reorganization barrier for bent triatomic species

Chemical Physics Letters

DOI

2000

Theoretical study of self-exchange electron-transfer reactions for the M(H2O) (M = V, Cr, Mn, and Fe) systems

International Journal of Quantum Chemistry

DOI

2000

Theoretical study of self-exchange electron-transfer reactions for the M(H2O)\documentclass{article}\pagestyle{empty}\begin{document}$^{2+/3+}_{6}$\end{document} (M = V, Cr, Mn, and Fe) systems

International Journal of Quantum Chemistry

DOI

1999

Theoretical study of the inner-sphere energy barrier of the transition-metal complex M(H2O)62+/3+ in electron-transfer process

International Journal of Quantum Chemistry

DOI

2017

Characteristic Features of the Catalytic Reactions using Ionic Liquids as Dual Solvent-Catalysts

《第十三届全国量子化学会议报告集》

2017

Theoretical Elucidation of the Mechanism and Kinetic Phenomena on the Esterification of Alpha-Tocopherol with Succinic Anhydride: Catalyses of Histamine Derivatives vs.Imidazolium-based Ionic Liquids

《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

咪唑基离子液体中分子聚集与光谱性质相互关系的定量分析

《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》

2014

Dissolution and Conversion Mechanisms of Cellulose in Ionic Liquids: Insights from Theoretical Studies

《中国化学会第十二届全国量子化学会议论文摘要集》

2023

New Mechanistic Insight into C−S Bond Construction Using Co2 as a C1 Carbon Source: Synthesis of Benzothiazoles from 2-Aminothiophenols and Hydrosilane in Imidazolium Acetate

SSRN Electronic Journal

DOI