用Cu(I)盐促进Ce(III)氧化制备Ce(IV), Inorg. Chem. 2024, DOI: 10.1021/acs.inorgchem.3c04337

环钌化2-芳基-2′-吡啶化合物三联吡啶加合物的反式-C到顺式-C热和光化学异构化反应的后续研究, Inorg. Chem., 2024, DOI: 10.1021/acs.inorgchem.3c03671

207Pb核磁共振化学位移计算的基准研究, Inorg. Chem., 2024, DOI: 10.1021/acs.inorgchem.3c04539

全碳氢化合物配位的超原子金/铝簇合物, Inorg. Chem., 2024, DOI: 10.1021/acs.inorgchem.3c03790

【清华大学孙涛祥教授课题组】4f轨道参与镧系元素和三苯基氧化膦之间的共价键合吗？氧K边X射线吸收光谱与密度泛函理论研究, Inorg. Chem., 2024, DOI: 10.1021/acs.inorgchem.3c03834

Tuning the Softness of the Pendant Arms and the Polyazamacrocyclic Backbone to Chelate the $^{203}$Pb/$^{212}$Pb Theranostic Pair, Inorg. Chem., 2024, DOI: 10.1021/acs.inorgchem.3c02610

结合从头算分子动力学和相对论NMR计算探讨$^{199}$Hg NMR参数, Inorg. Chem. 2024, DOI: 10.1021/acs.inorgchem.3c03878

【赵纪军教授课题组】巯基保护金纳米团簇的核心堆积相关振动性质及其激发态行为, Inorg. Chem., 2023, DOI: 10.1021/acs.inorgchem.3c03482

Interactions between Metals and Eudistomins of Ascidian Origin: A Computational Study, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c02140

利用溶液$^{13}$C NMR 光谱定量铀酰-芳基络合物中的锕-碳键共价性, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c02440

碱金属-硫醚、硒醚和碲醚相互作用的合成、结构、光谱和计算研究, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c02719

第12族金属在Santi试剂还原H2O2中的作用：计算机制研究, Inorg. Chem., 2023, DOI: 10.1021/acs.inorgchem.3c02568

调整硫醚官能化聚氮甲基环的结构：寻找Theranotic银放射性同位素的螯合剂, Inorg. Chem., 2023, DOI: 10.1021/acs.inorgchem.3c02456

ZIF成核过程中Co2+配合物光谱指纹的预测, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c01355

【国内课题组】Unraveling the Marked Differences of the Excited-State Properties of Arylgold(III) Complexes with C∧N∧C Tridentate Ligands(Inorg. Chem. 2023)

Reactivity of the Intramolecular Vicinal Group-13/P- and B/Group-15-Based Frustrate Lewis Pairs with Sulfur Dioxide: Mechanistic Insight from DFT, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c01611

【国内课题组】U@Cs(4)-C82: A Different Cage Isomer with Reactivity Controlled by U-Sumanene Interaction, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c01764

$Pt^{IV}$-Containing Hexaplatinate(II) [$Pt^{IV}Pt^{II}_6O_6(AsO_2(CH_3)_2)_6]^{2–}$ and Hexapalladate(II) [$Pt^{IV}Pd^{II}_6O_6(AsO_2(CH_3)_2)_6]^{2–}$, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c00832

相对论嵌入阻尼响应TDDFT计算Cs2UO2Cl4中铀酰的核激发, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c01302

Unusual Actinyl Complexes with a Redox-Active N,S-Donor Ligand, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c00990

Aromaticity of Osmaacenes in Their Lowest-Lying Singlet and Triplet States, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c01029

Cooperative Activation of Small Molecules by Base-Stabilized Borylenes,Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c00873

Intermediate Silver Doping of Au$_{25}$(SR)$_{18}$: Variation of Electronic, Optical, and Chiroptical Properties along Au$_{25–x}$Ag$_x$(SH)$_{18}^–$ (x = 0–12) Stoichiometry from DFT Calculations, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c00485

Periodic Trends in the Stabilization of Actinyls in Their Higher Oxidation States Using Pyrrophen Ligands, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c00022

Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and -Withdrawing Groups, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.2c04538

From 8- to 18-Cluster Electrons Superatoms: Evaluation via DFT Calculations of the Ligand-Protected W@Au12(dppm)6 Cluster Displaying Distinctive Electronic and Optical Properties(Inorg. Chem. 2023)

基于机器学习的PyFitIt方法通过X射线吸收近边缘光谱模拟探测发光稀土配合物的局部原子结构的策略(Inorg. Chem. 2023)

Comparative Study of a Decadentate Acyclic Chelate, HOPO-O10, and Its Octadentate Analogue, HOPO-O8, for Radiopharmaceutical Applications(Inorg. Chem. 2023)

配体数量和点群对Co2+水系配合物电子结构的影响(Inorg. Chem. 2022)

炔烃插入Cu–Al和Au–Al键的机理研究：货币金属化学的范式转变(Inorg. Chem. 2022)

Pnictide-Capped Butterfly Cluster in the Crystal Structure of Nb4PnX11 (Pn = N, P; X = Cl, Br, I)(Inorg. Chem. 2022)

过卤八面体膦和胂烷对四氢呋喃的反应性：一项联合实验/计算研究(Inorg. Chem. 2022)

Pn Ring Size Dependence on NHC-Induced Ring Contraction Reactions of [CoCp‴(η4-P4)], [Ta(CO)2Cp″(η4-P4)], and [FeCp*(η5-P5)]: A DFT Study(Inorg. Chem. 2022)

Magic Numbers in Octahedral Ligated Metal-Chalcogenide Superatoms(Inorg. Chem. 2022)

镎化合物中金属-配体键的理论评估与237Np穆斯堡尔谱的关系(Inorg. Chem. 2022)

甲基取代膦酸与锕系元素配位行为的研究(Inorg. Chem. 2022)

Understanding the Reactivity of Combination Reactions of Intramolecular Geminal Group 13 Element/Phosphorus and Gallium/Group 15 Element Frustrated Lewis Pairs with CS2(Inorg. Chem. 2022)

The Cluster Polyazide Complexes: Synthesis, Crystal Structures, and 14N NMR Studies of [{Re3(μ-X)3}(N3)9]3–(X = Br or I)(Inorg. Chem. 2022)

Complexation of Astatine(III) with Ketones: Roles of NO3– Counterion and Exploration of Possible Binding Modes(Inorg. Chem. 2022)

多金属二甲基戊烯氢化物配合物(Inorg. Chem. 2022)

聚硫铂酸盐（II）[Pt3S2（SO3）6]10的发现及其溶液和催化性能的研究(Inorg. Chem. 2022)

压缩产生方形平面四羰基铁(Inorg. Chem. 2022)

金铝酰和金二芳基硼酰配合物：与二氧化碳的键合和反应性(Inorg. Chem. 2022)

119Sn核磁共振化学位移计算的基准研究(Inorg. Chem. 2022)

金属和配体取代对Cu(I)、Ni(I)、Co(I)和Fe(I)磷酰亚胺四聚体配合物结构和电子态影响的计算研究(Inorg. Chem. 2022)

What Singles out Aluminyl Anions? A Comparative Computational Study of the Carbon Dioxide Insertion Reaction in Gold–Aluminyl, −Gallyl, and −Indyl Complexes(Inorg. Chem. 2022)

The Covalent Au^I–Au^I Bond in (AuF)n (n = 2∼4): A Perspective to Understand the Closed-Shell Au^I···Au^I Interaction(Inorg. Chem. 2021)

Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study(Inorg. Chem. 2021)

Experimental and Computational Study of a Tetraazamacrocycle Bis(aryloxide) Uranyl Complex and of the Analogues {E═U═NR}2+ (E = O and NR)(Inorg. Chem. 2021)

双金属钚基13羰基化合物[XPuCO]（X=B、Al和Ga）的电子结构和性质(Inorg. Chem. 2021)

5f轨道参与铀酰离子和三烷基氧化膦之间的共价键：通过氧K-Edge X射线吸收光谱和DFT解开(Inorg. Chem. 2021)

Equatorial Electronic Structure in the Uranyl Ion: Cs2UO2Cl4 and Cs2UO2Br4(Inorg. Chem. 2021)

Combined Experimental/Theoretical Study on the Luminescent Properties of Homoleptic/Heteroleptic Erbium(III) Anilate-Based 2D Coordination Polymers(Inorg. Chem. 2021)

三价锕系离子与不同施主配体的共价性：密度泛函和多构型波函数计算是否证实了观察到的“断裂”？(Inorg. Chem. 2021)

铂（II）配合物的超分子大环冠冕：结构、相对论DFT计算和生物效应(Inorg. Chem. 2021)

异碲唑-N-酚氧化物：一个Te··O-硫键超分子构建块家族(Inorg. Chem. 2021)

杂金属钍膦配合物的结构、光谱和计算分析(Inorg. Chem. 2021)

Understanding, Modulating, and Leveraging Transannular M → Z Interactions(Inorg. Chem. 2021)

Homoleptic Perchlorophenyl “Ate” Complexes of Thorium(IV) and Uranium(IV)(Inorg. Chem. 2021)

Copper Coordination Chemistry of Sulfur Pendant Cyclen Derivatives: An Attempt to Hinder the Reductive-Induced Demetalation in 64/67Cu Radiopharmaceuticals(Inorg. Chem. 2021)

甲基汞结合对半胱氨酸和硒代半胱氨酸过氧化氢还原电位的影响(Inorg. Chem. 2021)

以相对论为合成设计原则：锝（VII）和铼（VII）三价烯烃配合物[3+2]环加成反应的比较研究(Inorg. Chem. 2021)

镧系元素和重锕系元素与供硫配体的络合作用(Inorg. Chem. 2021)

超重元素115 Mc及其较轻同系元素Bi对金、羟基化石英表面的反应性：与元素113 Nh的比较(Inorg. Chem. 2021)

顺磁N-杂环卡宾碘化铼簇合物(Inorg. Chem. 2021)

辅助配体X如何驱动双环戊二烯基五价铀Cp2U（═N–Ar）X配合物的氧化还原性质(Inorg. Chem. 2021)

Photoconductive Properties and Electronic Structure in 3,5-Disubstituted 2-(2′-Pyridyl)Pyrroles Coordinated to a Pd(II) Salicylideneiminate Synthon(Inorg. Chem. 2021)

Excited-State Switching Frustrates the Tuning of Properties in Triphenylamine-Donor-Ligand Rhenium(I) and Platinum(II) Complexes(Inorg. Chem. 2020)

硝酸铀酰光化学水氧化(Inorg. Chem. 2020)

Synthesis, Structures, and Photoluminescent Properties of Tricyanidonitridorhenium(V) Complexes with Bipyridine-Type Ligands(Inorg. Chem. 2020)

复杂金属多氢化物$^1$H NMR化学位移的第一性原理计算：相对论和动力学必须考虑(Inorg. Chem. 2020)

含吸电子取代基的Ni（II）卟啉与轴向氮基结合能力增强的原因：电子结构和键能分析(Inorg. Chem. 2020)

Bis-Cyclometalated Iridium Complexes Containing 4,4′-Bis(phosphonomethyl)-2,2′-bipyridine Ligands: Photophysics, Electrochemistry, and High-Voltage Dye-Sensitized Solar Cells(Inorg. Chem. 2020)

5f轨道共价对五价超铀氧代[M6O8]团簇结构和稳定性的决定性作用(Inorg. Chem. 2020)

不同核度的N-杂环卡宾保护金团簇的形成研究，从密度泛函理论计算与它们的膦保护类似物的比较(Inorg. Chem. 2020)

碱土金属离子对Na$_m$M$_n$UO$_2$(CO$_3$)$_3$$^{(4–m–2n)–}$（m=Mg，Ca；m，n=0–2）结构和发光性能的影响：时间分辨荧光光谱和从头计算研究(Inorg. Chem. 2020)

Theoretical Insight into Coordination Chemistry of Am(VI) and Am(V) with Phenanthroline Ligand: Implications for High Oxidation State Based Minor Actinide Separation(Inorg. Chem. 2020)

Investigation of the Luminescence of [UO2X4]2– (X = Cl, Br) Complexes in the Organic Phase Using Time-Resolved Laser-Induced Fluorescence Spectroscopy and Quantum Chemical Simulations(Inorg. Chem. 2020)

Theoretical Insights into Modification of Nitrogen-Donor Ligands to Improve Performance on Am(III)/Eu(III) Separation(Inorg. Chem. 2020)

Comparative Study of the Electronic Structures of μ-Oxo, μ-Nitrido, and μ-Carbido Diiron Octapropylporphyrazine Complexes and Their Catalytic Activity in Cyclopropanation of Olefins(Inorg. Chem. 2019)

13C and 207Pb NMR Chemical Shifts of Dirhodio- and Dilithioplumbole Complexes: A Quantum Chemical Assessment(Inorg. Chem. 2019)

Reactivity of Superheavy Elements Cn, Nh, and Fl and Their Lighter Homologues Hg, Tl, and Pb, Respectively, with a Gold Surface from Periodic DFT Calculations (Inorg. Chem. 2018)

Chongping Song, Jia Tang, Jiaqi Li, Zhixiang Wang, Ping Li, and Houyu Zhang*, Quantum-Chemical Insights into the Phosphorescence Efficiencies of Blue-Emitting Platinum Complexes with Phenylene-Bridged Pincer Ligands, Inorg. Chem. (2018)

使用SOC-TDDFT理解OLED的磷光(Inorg. Chem.，2012)