职  称:教授
研究方向:计算催化
办公电话:85099139
办公地点:综合实验楼324

个人简历

关威,教授,博士研究生指导教师,东北师范大学物理化学博士,吉林省拔尖创新人才,长春市有突出贡献专家。近年来针对惰性化学键活化和转化的催化科学,开展理论计算与模拟驱动精准化学合成研究。以第一作者和通讯作者身份在J. Am. Chem. Soc., Angew. Chem. Int. Ed., Nature Commun., ACS Catal., CCS Chem.等杂志发表论文50余篇。先后主持国家自然科学基金等国家及省部级项目多项。

社会兼职

获奖情况 (数据来源:科学技术处、社会科学处)

  • 2017-11-10 吉林省科学技术奖自然科学奖二等奖
  • 2010-12-30 吉林省科学技术进步奖二等奖

教学信息 (数据来源:教务处)

  • 物理化学实验(II)
  • 物理化学实验(II)4
  • 物理化学实验(I)
  • 19级物理博士
  • 21级物化博士
  • 19物理博士
  • 22级博士
  • 22级物化博士
  • 20级博士
  • 2019级博士
  • 2019级物化博士
  • 21级博士
  • 20级物化博士
  • 临班819
  • 物理化学实验5
  • 专业实习
  • 2019级学硕
  • 物理化学实验(II)9
  • 物理化学实验1
  • 毕业论文
  • 物理化学实验(II)17
  • 毕业论

科研信息 (数据来源:科学技术处、社会科学处)

  • 项目:
  • 1. 异相金属协同催化碳基化学键偶联反应的作用机制,省、市、自治区科技项目,2024年
  • 2. 理论探索分子笼基均相仿生催化的限域效应和反应机制,国家自然科学基金项目,2021年
  • 3. 基于光敏液晶的光分子开关设计及机理分析,企事业单位委托科技项目,2018年
  • 4. 理论研究可见光调控的双过渡金属催化交叉偶联反应的协同作用机制,国家自然科学基金项目,2017年
  • 5. 廉价镍金属催化C-CN键选择性活化与衍生化反应机制的理论研究,省、市、自治区科技项目,2016年
  • 6. 镍-Lewis酸协同催化C-C键选择性活化与重组反应机制的理论研究,国家自然科学基金项目,2014年
  • 7. Keggin型磷钨杂多酸化合物的构筑基元结构变化规律及形成机理,主管部门科技项目,2011年
  • 8. Keggin型多酸化合物的构筑基元结构变化规律及形成机理,省、市、自治区科技项目,2010年
  • 9. 多酸基无机-有机杂化材料电子性质的理论研究,其他课题,2010年
  • 专著:
  • 1. 量子化学计算方法在多酸化学中的应用,东北师范大学出版社,01-1年
  • 论文:
  • 1. Ce-mediated molecular tailoring on gigantic polyoxometalate {Mo132} into half-closed {Ce11Mo96} for high proton conduction,NATURE COMMUNICATIONS,2023年
  • 2. Bifunctionality of Zn dust in Ullmann C-C cross-coupling by Ni/Pd dual catalysis: theoretical insight,CATALYSIS SCIENCE & TECHNOLOGY,2023年
  • 3. [W10O32]4--based POMOFs with different nuclear cobalt clusters for photoreduction of CO2 to produce syngas,JOURNAL OF MATERIALS CHEMISTRY C,2023年
  • 4. Theoretical Mechanistic Study of C(sp3)-C(sp2) Cross-Coupling by Photoredox-Mediated Iridium(III)/Nickel(II)/Quinuclidine Triple Catalysis,CHEMISTRY-AN ASIAN JOURNAL,2023年
  • 5. Theoretical Insight on the High Reactivity of Reductive Elimination of NiIII Based on Energy- and Electron-Transfer Mechanisms,INORGANIC CHEMISTRY,2023年
  • 6. Divergent regioselective Heck-type reaction of unactivated alkenes and N-fluoro-sulfonamides,NATURE COMMUNICATIONS,2022年
  • 7. Copper-catalyzed hydroamination of polyfluoroalkyl substituted alkenes via asymmetric radical crosscoupling access to a-chiral tertiary alkylamines,Chem catalysis,2022年
  • 8. Copper-Catalyzed Three-Component Photo-ATRA-Type Reaction for Asymmetric Intermolecular C-O Coupling,ACS CATALYSIS,2022年
  • 9. Highly efficient multi-site synergistic catalysis of a polyoxovanadate-based metal-organic framework for benzylic C-H bond oxidation,JOURNAL OF MATERIALS CHEMISTRY A,2022年
  • 10. Unraveling photocatalytic electron transfer mechanism in polyoxometalate-encapsulated metal-organic frameworks for high-efficient CO2 reduction reaction,APPLIED CATALYSIS B-ENVIRONMENTAL,2022年
  • 11. Reassembly and functionalization of N-CF3 pyridinium salts: synthesis of nicotinaldehydes,Organic Chemistry Frontiers,2022年
  • 12. IrIII/NiII-Metallaphotoredox-Catalyzed Enantioselective Decarboxylative Arylation of alpha-Amino Acids: Theoretical Insight of Enantio-Determining Outer-Sphere Reductive Elimination,INORGANIC CHEMISTRY,2022年
  • 13. Theoretical insight into decatungstate photocatalyzed alkylation of N-tosylimine via hydrogen atom transfer and proton-coupled electron transfer,DALTON TRANSACTIONS,2022年
  • 14. Theoretical study of NiI-NiIII cycle mediated by heterogeneous zinc in C-N cross-coupling reaction,PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2022年
  • 15. Photocatalytic Cross-Couplings of Aryl Halides Enabled by o-Phosphinophenolate and o-Phosphinothiophenolate,ACS CATALYSIS,2022年
  • 16. Springboard Role for Iridium Photocatalyst: Theoretical Insight of C(sp3)-N Cross-Coupling by Photoredox-Mediated Iridium/Copper Dual Catalysis versus Single-Copper Catalysis,CHEMCATCHEM,2022年
  • 17. An N-Trifluoromethylation/Cyclization Strategy for Accessing Diverse N-Trifluoromethyl Azoles from Nitriles and 1,3-Dipoles,ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,2022年
  • 18. Theoretical mechanistic study of 4CzIPN/Ni0-metallaphotoredox catalyzed enantioselective desymmetrization of cyclic meso-anhydrides,DALTON TRANSACTIONS,2021年
  • 19. Origin and Regioselectivity of Direct Hydrogen Atom Transfer Mechanism of C(sp3)-H Arylation by [W10O32]4-/Ni Metallaphotoredox Catalysis,INORGANIC CHEMISTRY,2021年
  • 20. Photoinduced Copper-Catalyzed Asymmetric C-O Cross-Coupling,JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2021年
  • 21. Multicolor Carbon Dots Prepared by Single-Factor Control of Graphitization and surface oxidation for High-Quality White Light-Emitting Diodes,ADVANCED OPTICAL MATERIALS,2021年
  • 22. Photocatalytic C(sp3)-O/N Cross-Couplings by NaI-PPh3/CuBr Cooperative Catalysis: Computational Design and Experimental Verification,ACS CATALYSIS,2021年
  • 23. Radical Mechanism of IrIII/NiII-Metallaphotoredox-Catalyzed C(sp3)–H Functionalization Triggered by Proton-Coupled Electron Transfer: Theoretical Insight,CCS Chemistry,2021年
  • 24. Superiority of Iridium Photocatalyst and Role of Quinuclidine in Selective α-C(sp3)-H Alkylation: Theoretical Insights,JOURNAL OF ORGANIC CHEMISTRY,2021年
  • 25. A theoretical mechanistic study of IrIII/CuI-metallaphotoredox catalyzed asymmetric radical decarboxylative cyanation,DALTON TRANSACTIONS,2020年
  • 26. Organoborohydride-catalyzed Chichibabin-type C4-position alkylation of pyridines with alkenes assisted by organoboranes,CHEMICAL SCIENCE,2020年
  • 27. Copper-Catalyzed Asymmetric Hydroamination: an Unified Strategy for the Synthesis of Chiral b-Amino Acid and Its Derivatives,CCS Chemistry,2020年
  • 28. Theoretical Mechanistic Study of Metallaphotoredox Catalysis: C-N Cross-Coupling via Ni(II)-Mediated Q-Bond Metathesis,Organic Chemistry Frontiers,2020年
  • 29. Ultrafast Absorption of Polysulfides through Electrostatic Confinement by Protonated Molecules for Highly Efficient Li-S Batteries,ACS APPLIED MATERIALS & INTERFACES,2020年
  • 30. Configuration effect in polyoxometalate-based dyes on the performance of DSSCs: an insight from a theoretical perspective,PHYS CHEM CHEM PHYS,2020年
  • 31. POM-based dyes featuring rigidified bithiophene PI linkers: potential high-efficiency dyes for dye-sensitized solar cells,NEW J CHEM,2020年
  • 32. Ruthenium-based catalysts for water oxidation: the key role of carboxyl groups as proton acceptors,PHYS CHEM CHEM PHYS,2020年
  • 33. 师范专业认证背景下大学实验课的课程评价设计与实践——以《物理化学实验》课程为例,教育教学论坛,2020年
  • 34. A theoretical investigation on promising acceptor groups for POM-based dyes: from electronic structure to photovoltaic conversion efficiency,JOURNAL OF MATERIALS CHEMISTRY C,2020年
  • 35. Polyoxometalate film simultaneously converts multiple low-value all-weather environmental energy to electricity,NANO ENERGY,2020年
  • 36. Nanographene-rhenium complex as efficient catalyst for electrochemical reduction: A computational study,MOLECULAR CATALYSIS,2020年
  • 37. Tricopper-polyoxometalate catalysts for water oxidation:Redox-inertness of copper center,J CATAL,2020年
  • 38. Insight into a Class of Cobalt Nitrides for Oxygen Evolution Catalysis: Nitrogen-Rich Matters,ELECTROCHIM ACTA,2019年
  • 39. Directed Copper-Catalyzed Intermolecular Aminative Difunctionalization of Unactivated Alkenes,J AM CHEM SOC,2019年
  • 40. Atomic Nb Anchoring on Graphdiyne as a New Potential Electrocatalyst for Nitrogen Fixation: A Computational View,Advanced Theory and Simulations,2019年
  • 41. Evidence of two-state reactivity in water oxidation catalyzed by polyoxometalate-based complex [Mn3(H2O)3(SbW9O33)2]12-,J CATAL,2019年
  • 42. 镍催化氮杂环丁酮和丁二烯环加成反应机制的理论研究,CHEM J CHINESE U,2019年
  • 43. How Does Iridium(III) Photocatalyst Regulate Nickel(II) Catalyst in Metallaphotoredox-Catalyzed C-S Cross-Coupling? Theoretical and Experimental Insights,ACS CATALYSIS,2019年
  • 44. How do transition-metal-substituted POMs modify the photoanode of dye-sensitized solar cells ? A DFT study,INORGANIC CHEMISTRY FRONTIERS,2019年
  • 45. Creating Well-Defined Hexabenzocoronene in Zirconium Metal-Organic Framework by Postsynthetic Annulation,J AM CHEM SOC,2019年
  • 46. Theoretical screening of promising donor and pi-linker groups for POM-based Zn–porphyrin dyes in dye-sensitized solar cells,PHYS CHEM CHEM PHYS,2019年
  • 47. Aza-tricycles containing a perfluoroalkyl group: synthesis, structure and fluorescence,ORG BIOMOL CHEM,2018年
  • 48. Directed Copper-Catalyzed Intermolecular Heck-Type Reaction of Unactivated Olefins and Alkyl Halides,J AM CHEM SOC,2018年
  • 49. A highly efficient Z-scheme B-doped g-C3N4/SnS2 photocatalyst for CO2 reduction reaction: a computational study,JOURNAL OF MATERIALS CHEMISTRY A,2018年
  • 50. The effect of dyes with different Pi-linkers on the overall performance of p-DSSCs: Lessons from theory,J PHYS CHEM A,2018年
  • 51. Monodisperse and Tiny Co2N0.67 Nanocrystals Uniformly Embedded over Two Curving Surfaces of Hollow Carbon Microfibers as Efficient Electrocatalyst for Oxygen Evolution Reaction,ACS Applied Nano Materials,2018年
  • 52. Theoretical Mechanistic Study of Nickel(0)/Lewis Acid Catalyzed Polyfluoroarylcyanation of Alkynes: Origin of Selectivity for C-CN Bond Activation,ORGANOMETALLICS,2018年
  • 53. Gold with +4 and +6 Oxidation States in AuF4 and AuF6,J AM CHEM SOC,2018年
  • 54. Orthogonal reactivity of Ni(I)/Pd(0) dual catalysts for Ullmann C-C cross-coupling: theoretical insight,CHEM COMMUN,2018年
  • 55. IrIII/NiII-Metallaphotoredox catalysis; the oxidation state modulation mechanism versus the radical mechanism,CHEM COMMUN,2018年
  • 56. A water cluster (H2O)12 guested coordination polymer as proton conducting solid electrolytes,SOLID STATE IONICS,2018年
  • 57. A Well-Established POM-based Single-Crystal Proton-Conducting Model Incorporating Multiple Weak Interactions,CHEM-EUR J,2018年
  • 58. Synergistic mechanistic study of nickel(0)/Lewis acid catalyzed cyanoesterification: Effect of Lewis acid,ORGANOMETALLICS,2017年
  • 59. Cooperative Catalysis of Combined Systems of Transition-Metal Complexes with Lewis Acids: Theoretical Understanding,CHEMICAL RECORD,2016年
  • 60. Two-State Reactivity Mechanism of Benzene C−C Activation by Trinuclear Titanium Hydride,J AM CHEM SOC,2016年
  • 61. Theoretical design of organic-inorganic hybrids based on hexamolybdate toward high performance dye-sensitized solar cells,MOL SIMULAT,2016年
  • 62. A theoretical design and investigation on Zn-porphyrinpolyoxometalate hybrids with different pi-linkers for searching high performance sensitizers of p-type dye-sensitized solar cells,DYES PIGMENTS,2016年
  • 63. Anion-specific aggregation induced phosphorescence emission (AIPE) in an ionic iridium complex in aqueous media,CHEM COMMUN,2015年
  • 64. Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly Active Electrocatalysts for Hydrogen Generation from Water,J AM CHEM SOC,2015年
  • 65. DFT characterization on the mechanism of sulfoxidation with H2O2 catalyzed by tetranuclear peroxotungstates [XO4{WO(O2)2}4] n- (X = SiIV, PV, SVI, AsV, and SeVI),DALTON T,2015年
  • 66. Theoretical studies on tricarbonyl metal derivatives of Lindqvist-type polyoxometalate complexes: electronic structures and nonlinear optical properties,INORGANIC CHEMISTRY FRONTIERS,2015年
  • 67. Theoretical exploration to the cation effect on the second-order nonlinear optical properties of Strandberg-type polyoxometalates,J THEOR COMPUT CHEM,2015年
  • 68. Theoretical studies on POM-based organic-inorganic hybrids containing double D-A1-π-A2 chains for high performance p-type dye-sensitized solar cells (DSSCs),PHYS CHEM CHEM PHYS,2015年
  • 69. Reasons Two Nonstrained C-C a-Bonds Can Be Easily Cleaved in Decyanative [4 + 2] Cycloaddition Catalyzed by Nickel(0)/Lewis Acid Systems. Theoretical Insight,ACS CATALYSIS,2015年
  • 70. Theoretical Studies on Metalloporphyrin-Polyoxometalates Hybrid Complexes for Dye-Sensitized Solar Cells,J PHYS CHEM C,2014年
  • 71. σ - Bond Activation of Small Molecules and Reactions Catalyzed by Transition-Metal Complexes: Theoretical Understanding of Electronic Processes,INORG CHEM,2014年
  • 72. Prediction of second-order nonlinear optical properties of Wells–Dawson polyoxometalate derivatives [X–C(CH2O)3P2M'3M15O59]6-(X = NO2, NH2, and CH3,M' = V and Nb, M = W and Mo),INORGANIC CHEMISTRY FRONTIERS,2014年
  • 73. Theoretical mechanistic study of novel Ni(0)-catalyzed [6-2+2] cycloaddition reactions of isatoic anhydrides with alkynes: origin of facile decarboxylation,ORGANOMETALLICS,2013年
  • 74. DFT characterization on the mechanism of water splitting catalyzed by single-Ru-substituted polyoxometalates,DALTON T,2013年
  • 75. Theoretical insights into [PMo12O40]3- grafted on single-walled carbon nanotubes,PHYS CHEM CHEM PHYS,2013年
  • 76. Interest in new heterodinuclear transition-metal/main-group-metal complexes: DFT study of electronic structure and mechanism of fluoride sensing function,DALTON T,2013年
  • 77. Three competitive transition states at the glycosidic bond of sucrose in its acid-catalyzed hydrolysis,J ORG CHEM,2013年
  • 78. Presence or absence of a novel charge-transfer complex in the base-catalyzed hydrolysis of N-ethylbenzamide or ethyl benzoate,BEILSTEIN J ORG CHEM,2013年
  • 79. Theoretical Studies on the Photoisomerization-Switchable Second-Order Nonlinear Optical Responses of DTE-Linked Polyoxometalate Derivatives,J MOL GRAPH MODEL,2013年
  • 80. Building Blocks and Formation Thermodynamics of α-Keggin-Type [PW12O40]3- Anion,Computational and Theoretical Chemistry,2012年
  • 81. The self-assembly mechanism of the Lindqvist anion [W6O19]2− in aqueous solution: a density functional theory study,DALTON T,2012年
  • 82. TDDFT studies on chiral organophosphonate substituted divacant Keggin-type polyoxotungstate: diplex multistep-redox-triggered chiroptical and NLO switch,DALTON T,2012年
  • 83. First principle investigation of transport properties of Lindqvist derivatives based molecular junction,J MOL GRAPH MODEL,2012年
  • 84. How is the anionic tetrahedral intermediate involved in the isomerization of aspartyl peptides to iso-aspartyl ones? A DFT study on the tetra-peptide,ORG BIOMOL CHEM,2012年
  • 85. Lindqvist型钼酸盐修饰的碳纳米管二阶非线性光学性质的理论研究,CHEM J CHINESE U,2012年
  • 86. TDDFT studies on the structures and ECD spectra of chiral bisarylimidos bearing different lengths of o-alkoxy chain-substituted polyoxomolybdates,J MOL GRAPH MODEL,2012年
  • 87. Theoretical investigation on electronic structure and second-order nonlinear optical properties of novel hexamolybdate-organoimido-(car)borane hybrid,PHYS CHEM CHEM PHYS,2012年
  • 88. Electronic properties and stabilities of methoxy-substituted Lindqvist polyoxometalates [Nb2W4O19CH3] 3-by DFT,CHINESE SCI BULL,2012年
  • 89. DFT study of ionic peapod structures from single-walled carbon nanotubes and Lindqvist tungstates,DALTON T,2012年
  • 90. The structure–property relationship of chiral 1,1'-binaphthyl-based polyoxometalates: TDDFT studies on the static first hyperpolarizabilities and the ECD spectra,J MOL GRAPH MODEL,2012年
  • 91. Theoretical investigation of structural and electronic propertyies of [PW12O40]3- on graphene layer,DALTON T,2012年
  • 92. Quantum chemical studies of Lindqvist-type polyoxometalates containing late 3d transition metals ([(py)MIIW5O18]4-(M = Fe,Co,Ni)): MII–N bonding and second-order nonlinear optical properties,THEOR CHEM ACC,2011年
  • 93. DFT studies on the electronic properties of organometallic-polyoxomolybdate anions [CpnMo6O19-n](2-n)- (n=1or2): Revealing bonding features of Cp*–Mo,Computational and Theoretical Chemistry,2011年
  • 94. Bonding Interactions between Nitrous Oxide (N2O) and Mono-Ruthenium Substituted Keggin-Type Polyoxometalates: Electronic Structures of Ruthenium/N2O Adducts,EUR J INORG CHEM,2011年
  • 95. Quantum chemical characterization of the generation of high-valent oxoruthenium species of Keggin type polyoxometalates: electronic structure and bonding features,DALTON T,2011年
  • 96. Inorganic-organic hybrid compounds based on the co-existence of different isomers or forms of polymolybdate,CRYSTENGCOMM,2010年
  • 97. Prediction of second-order optical nonlinearity of porphyrin-metal-polyoxometalate sandwich compounds,DALTON T,2010年
  • 98. A theoretical study on the efficient reversible redox-based switching of the second-order polarizabilities of two-dimensional nonlinear optical-active donor–acceptor phenanthroline-hexamolybdate,J MOL GRAPH MODEL,2010年
  • 99. Quantum Chemical Design for Enhanced Second-Order NLO Response of Terpyridine-Substituted Hexamolybdates,EUR J INORG CHEM,2010年
  • 100. Theoretical investigation of electronic properties and redox properties for purely inorganic and aryloxide substituted Ti-containing POM derivatives,MOL PHYS,2010年
  • 101. Length-Dependent Direction-Tunable Charge-Transfer Behavior of Second-Order Optical Nonlinearity in Keggin-Type Organosilicone Derivative [PW11O39(RSi)2O]3-: A TDDFT Study,J CLUST SCI,2010年
  • 102. Aspects of the Nonlinear Optical Properties as a Guide to Protonation Sites: A Theoretical Study upon α-Keggin [SiW12O40]4- and [SiV3W9O40]7-,CHEM LETT,2010年
  • 103. Prediction of robustly large molecular second-order nonlinear optical properties of terpyridine-substituted hexamolybdates: Structural modelling towards a rational entry to NLO materials,J MOL GRAPH MODEL,2010年
  • 104. Theoretical study on the tetranuclear endohedral vanadyl carboxylates with guest-switchable redox properties and large polarizability,DALTON T,2010年
  • 105. Tuning Second-Order Non-linear (NLO) Optical Response of Organoimido-Substituted Hexamolybdates through Halogens: Quantum Design of Novel Organic-Inorganic Hybrid NLO Materials,AUST J CHEM,2010年
  • 106. Theoretical study of the impact factor on redox property and second-order nonlinear response for organoimido derivatives of [Mo6O19]2-: Electron donors with magnitude of conjugated groups or length of conjugated chain,J MOL STRUC-THEOCHEM,2010年
  • 107. A Quantum Mechanical Study of the Second-Order Nonlinear Optical Properties of Aryldiazenido-Substituted Hexamolybdates: A Surprising Charge Transfer,EUR J INORG CHEM,2009年
  • 108. Second-Order Nonlinear Optical Properties of Transition-Metal-Trisubstituted Polyoxometalate-Diphosphate Complexes: A Donor-Conjugated Bridge-Acceptor Paradigm for Totally Inorganic Nonlinear Optical Materials,J PHYS CHEM C,2009年
  • 109. Second-Order Nonlinear Optical Properties of Trisubstituted Keggin and Wells-Dawson Polyoxometalates: Density Functional Theory Investigation of the Inorganic Donor-Conjugated Bridge-Acceptor Structure,INORG CHEM,2009年
  • 110. Theoretical studies on nitrido ruthenium (VI) porphyrin and high valent ruthenium nitrido derivatives of Keggin typical polyoxometalate ([PW11O39(RuVIN)]4): electronic structures and bonding features,DALTON T,2009年
  • 111. Redox-Switchable Second-Order Nonlinear Optical Responses of Push-Pull Monotetrathiafulvalene-Metalloporphyrins,INORG CHEM,2009年
  • 112. Quantum chemical study of redox-switchable second-order optical nonlinearity in Keggin-type organoimido derivative [PW11O39(ReNC6H5)]n-(n=2-4),THEOR CHEM ACC,2009年
  • 113. Prediction of Remarkably Large Second-Order Nonlinear Optical Properties of Organoimido-Substituted Hexamolybdates,J PHYS CHEM A,2009年
  • 114. The comparative investigation on redox property and second-order nonlinear response of Keggin-type α-[PM12O39NPh]3-(M = W and Mo) and Mo6NPh,CHINESE SCI BULL,2009年
  • 115. Quantum Chemical Studies on High-Valent Metal Nitrido Derivatives of Keggin-Type Polyoxometalates ([PW11O39(MVIN)]4- (M = Ru, Os, Re)): M-VI-N Bonding and Electronic Structures,INORG CHEM,2009年
  • 116. Density functional study of magnetic exchange of dinuclear manganese complexes with the heteropolymolyanion: [MnII2(Xn+Mo9O33)2]2(n-10)- (X = PV, AsV, SeVI),SCI CHINA SER B,2008年
  • 117. Theoretical study on a novel series of fullerene-containing organometallics Fe(η(5)-C55X5)(2) (X = CH, N, B) and their large third-order Nonlinear optical properties,J PHYS CHEM A,2008年
  • 118. Reversible redox-switchable second-order optical nonlinearity in polyoxometalate: A quantum chemical study of [PW11O39(ReN)]n- (n=3-7),INORG CHEM,2008年
  • 119. Electronic structures of 4d transition metal monoxides by density functional theory,THEOR CHEM ACC,2007年
  • 120. Studies on the interactions of Ti-containing polyoxometalates (POMs) with SARS-CoV 3CLpro by molecular modeling,J INORG BIOCHEM,2007年
  • 121. Electronic structures of 5d transition metal monoxides by density functional theory,THEOR CHEM ACC,2007年
  • 122. A DFT Study on the Electronic and Redox Properties of [PW11O39(ReN)]n-(n = 3, 4, 5) and [PW11O39(OsN)]2-,EUR J INORG CHEM,2006年
  • 123. Theoretical study on the electronic spectrum and the origin of remarkably large third-order nonlinear optical properties of organoimide derivatives of hexamolybdates,J PHYS CHEM B,2006年
  • 124. How do the different defect structures and element substitutions affect the nonlinear optical properties of lacunary Keggin polyoxometalates? A DFT study,EUR J INORG CHEM,2006年
  • 125. Hyperpolarizabilities of para-nitroaniline and bis[4-(dimethylamino)phenyl] squaraine: The effects of functional/basis set based on TDDFT-SOS method,J MOL STRUC-THEOCHEM,2006年
  • 126. Prediction of second-order optical nonlinearity of trisorganotin-substituted β-Keggin polyoxotungstate,INORG CHEM,2006年
  • 127. Density functional study of protonation sites of α-Keggin isopolyanions,INT J QUANTUM CHEM,2006年
  • 128. Density Functional Theory Study on the First Hyperpolarizabilities of Organoimido Derivatives of Hexamolybdates,J PHYS CHEM B,2005年
  • 129. Electronic Properties and Stability of DititaniumⅣ Substituted α-Keggin Polyoxotungstate with Heteroatom Phosphorus by DFT,INORG CHEM,2005年
  • 130. 杂多阴离子[P2Mo5O23]6-的稳定结构和电子性质DFT比较研究,东北师大学报(自然科学版),2004年
  • 131. Why Does Disubstituted Hexamolybdate with Arylimido Prefer to Form an Orthogonal Derivative?Analysis of Stability,Bonding Character,and Electronic Properties on Molybdate Derivatives by Density Functional Theory (DFT) Study,J PHYS CHEM B,2004年
  • 132. Keggin型杂多阴离子α-[AlW9Mo3O40]5-电子性质的密度泛函理论研究,东北师大学报(自然科学版),2004年
  • 专利:
  • 一种铅离子比色检测探针及其应用方法 2012-07-04
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