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
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
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
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