重要提示：ADF2017以后的版本，增加了目前国际上最先进的相对论方法X2C，刘文剑教授课题组是该方法的创始人。该方法精度与效率均高于传统的ZORA方法

1. Actinide inverse trans influence versus cooperative pushing from below and multi-center bonding, Nat. Comm. 2023, volume 14, Article number: 4307
2. 【国内课题组】镧系元素中Am(VI)多酸盐的超滤分离, Nature, 2023, 616, 482–487
3. 在富勒烯笼内稳定的具有U–C三键特性的USc2C2和USc2NC簇(JACS 2023))
4. “Z”-Type Tilted Quasi-One-Dimensional Assembly of Actinide-Embedded Coinage Metal Near-Plane Superatoms and Their Optical Properties(Adv. Sci. 2023)
5. 带电双原子三键U≡N被困在C82富勒烯笼中(Nat. Comm. 2022)
6. 多氧钒酸盐中成分驱动的原型动力学(Chem. Sci. 2022)
7. 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)
8. 甲基取代膦酸与锕系元素配位行为的研究(Inorg. Chem. 2022)
9. [OB-M©B7O7-BO]− (M = Fe, Ru, Os)配合物中七元双锥非配位的预测(Commun. Chem. 2022)
10. 通过平面性、预组织和替代效应之间的相互作用推进Am萃取剂设计(Inorg. Chem. 2022)
11. Au_20(^tBu_3P)_8：氧化态0的高度对称类金属金簇(Angew. Chem. Int. Ed. 2022)
12. Identifying the Real Chemistry of the Synthesis and Reversible Transformation of AuCd Bimetallic Clusters(JACS 2022)
13. 新的Ag–S团簇[Ag50S13(StBu)20][CF3COO]4具有独特的HCP Ag14内核和基于Ag36开普勒壳的结构框架及其光响应性(Nano Lett. 2022)
14. 离子性可控的超原子盐(Mater. Adv. 2022)
15. 碳酸盐络合增强稀土元素在碱性流体中的水热迁移(Nat. Comm. 2022)
16. Discovery of spontaneous de-interpenetration through charged point-point repulsions(Chem 2021)
17. 锎(Cf)配合物的分离、表征与理论研究(Nature 2021)
18. 硼氮烯配合物中的一价镧系元素(I)(Nat. Comm. 2021)
19. 笼状Au144团簇结构稳定性的起源(Nanoscale 2021)
20. ^{15}N核磁共振波谱和量子化学分析中的铀（VI）-氮化物三键共价性(Nat. Comm. 2021)
21. UCN@Cs(6)-C82:封装三角形UCN团簇的模糊U氧化态(J. Am. Chem. Soc. 2021)
22. 原子精度配体保护贵金属簇Au38(PET)24和Au38−xAgx(PET)24的拉曼光谱指纹(Small 2021)
23. 棒状银超级团簇稳定性和光学性能的理论研究(JACS 2021)
24. C80内的强共价Th-Th键(Nature Comm. 2021)
25. 镧系元素和重锕系元素与供硫配体的络合作用(Inorg. Chem. 2021)
26. 包含Ge@Pd3侧面有芳香族非锗化合物帽的平面碎片(Nat. Commun. 2020)
27. 封面：有机硼功能化使多金属氧酸盐纳米胶囊的分级组装成为可能（Angew. Chem. 2020）
28. 最小冰块氢键拓扑结构的红外光谱研究(Nat. Comm. 2020)
29. 压缩吡咯烷二硫代氨基甲酸锔提高共价性(Nature. 2020)
30. 以贵金属为核心的铅团簇(Nat. Comm. 2020)
31. 硝酸铀酰光化学水氧化(Inorg. Chem. 2020)
32. 新型亲核金配合物(Nature Chem. 2019)
33. PDMS-PEG团聚体中缺电子Pt1(0)形成机理（Nature Comm. 2019）
34. 具有8个超原子电子的原子精度纳米团簇的发光和电子动力学（JACS 2019）
35. 有机/无机配体协同保护的银纳米团簇（JACS 2019）
36. 超稳定的“俄罗斯套娃”-浓酸碱冷光探针[Hf13]纳米团簇(Angew. Chem., 2019)
37. 金-配体作用形成稳定“金富勒烯”（Angew. Chem. 2019）
38. 核四极共振调制：频率选择性MRI造影剂设计新方法（Phy. Rev. X，2018)
39. 能量简并驱动锕系共价成键（JACS，2018）
40. 神奇的钍-砷多重键（ Nature Comm., 2017）
41. 次锕系元素中的共价键合（JACS,2017）
42. 六氯化镅中的5f共价电子（JACS,2017）
43. An unusual spin-polarized electron state in fullerene induced by the carbon adatom defect, D. Xu, Y. Gao, W. Jiang and Z. Wang, Nanoscale, 2017, DOI: 10.1039/C7NR02335A.
44. 在第六主族元素周期性被相对论效应打破（JACS,2016）
45. 锕系内嵌的超原子金团簇：电子结构，光谱学性质以及在表面增强拉曼散射(SERS)方面的应用(2016)
46. 使用77Se和125Te的核磁谱来探测化合物[Th(En){N(SiMe3)2}3]− (其中E = Se, Te; n = 1,2)和他们的六价铀氧化物同类物中锕-硫键中的共价分量(JACS,2015)
47. f区元素成键相互作用：新奇的铀化合物(Nature Chem.，2013;Angew. Chem. Int. Ed.，2011;JACS，2013)
48. 锕系原子在分子笼中的体系满足32电子原则(Chem. Sci.，2012)
49. 模拟种元素化合物的32电子规则(JACS，2009;Angew. Chem. Int. Ed.，2007)
50. “开放，而非关闭”－[Y3N@C80-C(CO2CH2Ph)2]的合成与稳定性研究（JACS, 2007）
51. 【中国】锕系化合物的特殊旋光性(Angew. Chem. Int. Ed., 2007)
52. 锕系-惰性气体络合物、Au20 (Science，2003)

1. 【赵季军教授课题组】硫代保护金纳米团簇Au44(SR)32的理论预测和电子性质, Journal of Physics D: Applied Physics, 2023, DOI: 10.1088/1361-6463/acefdd
2. 【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
3. Synthesis, crystal structures, and luminescence properties of lanthanide(III) complexes with 1-(1H-benzimidazol-1yl-methyl)-1H-benzotriazole, Inorganica Chimica Acta, Volume 557, 2023, 121697, DOI: 10.1016/j.ica.2023.121697
4. $Pt^{IV}$-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
5. 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
6. Unusual Actinyl Complexes with a Redox-Active N,S-Donor Ligand, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c00990
7. 超重7p元素及其化合物在金表面吸附行为的理论研究及其与较轻同系物的比较, Physical Chemistry Chemical Physics, 2023, DOI: 10.1039/D3CP00856H
8. 如何深入了解镧系元素系统的光学性质：从配体到配合物的计算, Pure and Applied Chemistry, 2023, DOI: 10.1515/pac-2023-0118
9. Role of sulphur and oxygen in phosphine ligands in the extraction process of Am3+ over Eu3+ ions in water medium – A theoretical study, Journal of Molecular Liquids, 2023, DOI: 10.1016/j.molliq.2023.122035
10. 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
11. Periodic Trends in the Stabilization of Actinyls in Their Higher Oxidation States Using Pyrrophen Ligands, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.3c00022
12. 早期锕系化学中d和f轨道的相互作用：高自旋与低自旋, Inorganica Chimica Acta, 2023, DOI: 10.1016/j.ica.2023.121527
13. Electronic Structure and Magneto-Structural Correlations Study of Cu2UL Trinuclear Schiff Base Complexes: A 3d–5f–3d Case, J. Phys. Chem. A 2023, 127, 6, 1475-1490
14. 单金属和双金属UiO-66纳米催化剂上交叉偶联Aldol缩合反应的理论和实验研究, ACS Appl. Nano Mater. 2023, DOI: 10.1021/acsanm.2c05555
15. 三环戊二烯基硫代铀(IV)配合物反应性的新见解-CS2和CO2插入和氧化还原性质, Journal of Organometallic Chemistry, 2023, DOI: 10.1016/j.jorganchem.2023.122692
16. Core excitations and ionizations of uranyl in Cs2UO2Cl4 from relativistic embedded damped response time-dependent density functional theory and equation of motion coupled cluster calculations](arXiv 2023)
17. 相对论对超重二聚体M2，M=Nh-Og的影响(New J. Chem. 2023)
18. 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)
19. 用相对论量子计算来理解f型原子轨道和锕系元素与有机配体的化学键的贡献(Phy. Chem. Chem. Phy. 2023)

1. Do mono- or diphenol substitutions in phenanthroline-based ligands serve in effective separation of Am3+/Eu3+ ions?- Insights from DFT calculations(Separation Science and Technology 2022)
2. 镧系和反离子介导的酞菁和多氧钒酸盐界面电子转移的混合分子磁体(Inorg. Chem. 2022)
3. 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)
4. Complexation of N-Heterocyclic Substituted 1,10-Phenanthroline-2,9-diamide with Am3+/Eu3+ Ions for Nuclear Waste Water Treatment(ChemistrySelect 2022)
5. 单硅化镧簇LaSin（n=1-6）的相对论密度泛函研究：几何结构、电子性质和红外光谱(Journal of Physics: Conference Series 2022)
6. 有机铈(III)配合物Ce–Aryl σ键的合成、电化学和计算研究(Organometallics 2022)
7. 合理设计双金属硫族化物簇用于CO2解离(J. Phys. Chem. A 2022)
8. 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)
9. Complexation of Astatine(III) with Ketones: Roles of NO3– Counterion and Exploration of Possible Binding Modes(Inorg. Chem. 2022)
10. Ligand-Core Interaction in Ligand-Protected Ag25(XR)18 (X= S, Se, Te) Superatoms. Evaluation of Anchor Atom Role via Relativistic DFT Calculations(Phys. Chem. Chem. Phys. 2022)
11. Characterization of Pt-doping effects on nanoparticle emission: A theoretical look at Au24Pt(SH)18 and Au24Pt(C3H7)18(Faraday Discussions 2022)
12. 猎人成了猎物：C60与全氟环氯苯包合物的光诱导氧化(ChemPhysChem 2022)
13. 七价锝与磷酸三正丁酯络合的理论研究(Chemical Physics Letters 2022)
14. 磷酰氧杂双金属铀10族金属络合物引发的氮还原成氨：相对论DFT研究(Molecular Catalysis 2022)
15. 内面体金属硼富勒烯相互作用引起的磁耦合(RSC Adv. 2022)
16. 碳酸钾溶液中镧系元素的电化学氧化和形态分析(Journal of The Electrochemical Society 2022)
17. 高放废液中三价镅在铕上与取代的三唑基吡啶配体选择性络合的DFT研究(Polyhedron 2022)
18. 四面体铝纳米颗粒光学性质的含时密度泛函理论研究(Journal of Computational Chemistry 2022)
19. 锕系二恶英的未占据电子结构(Physical Review B 2022)
20. 有机磷萃取剂对MoO2 2+萃取行为的理论研究(Journal of Molecular Liquids 2022)
21. 有效萃取三价Am/Eu离子的N,O-杂化氧化膦螯合剂的预组织的计算研究(New Journal of Chemistry 2022)
22. 锰硅团簇Mn2Sin，n=10、12和13以及阳离子[Mn2Si13]+中振动光谱的演化(J. Phys. Chem. A 2022)
23. 水七聚体结构多样性的红外光谱特征(Cell Reports Physical Science 2022)
24. Chiral Emissive Lanthanide Complexes from Enantiopure [6]Helicene-bis(pyrazolyl)-pyridine Ligands(Euro. J. Inorg. Chem. 2022)
25. 在核废料处理中，硝酸根离子优先与Ln/An离子结合吗？-DFT计算的答案(Polyhedron 2022)
26. 银纳米线和纳米棒中类等离激元激发态的演化(J. Chem. Phys. 2022)
27. 卤素/磷化氢保护的Au13超原子簇的N-杂环卡宾类似物的稳定性及电子和光学性质(J. Phys. Chem. A 2022)
28. 用硫K边X射线吸收光谱和密度泛函理论研究铀酰离子与二硫代膦酸盐的共价性(J. Synchrotron Rad. 2022)

1. 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)
2. https://journals.iucr.org/s/issues/2022/01/00/yw5001/yw5001.pdf用硫K边X射线吸收光谱和密度泛函理论研究铀酰离子与二硫代膦酸盐的共价性(J. Synchrotron Rad. 2022)
3. 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)
4. 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)
5. 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)
6. Equatorial Electronic Structure in the Uranyl Ion: Cs2UO2Cl4 and Cs2UO2Br4(Inorg. Chem. 2021)
7. Thermally Controlled Synthesis of Octahedral Rhenium Clusters with 4,4′-Bipyridine and CN− Apical Ligands(Symmetry 2021)
8. 配体在确定金超原子中紧凑或扩展金属核结构中的作用。用相对论密度泛函理论评价团簇的电子和光学性质(Polyhedron 2021)
9. 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)
10. 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)
11. 烷基链的长度是否影响邻菲罗啉衍生膦酸配体的络合和选择性？(Polyhedron 2021)
12. 等离子体驱动电子转移中联吡啶小分子在单个金纳米粒子上的电子亲和力调节(J. Phys. Chem. C 2021)
13. ^{237}Np穆斯堡尔异构体位移的理论预测与解释(J. Chem. Theory Comput. 2021)
14. Charge “Skin Behavior” of Gold Superatoms(J. Phys. Chem. Lett. 2021)
15. 解读Au14Cd（SR）12光致发光中的双重发射：TDDFT和TDDFT+TB的理论研究(J. Chem. Phys. 2021)
16. Tuning the structure of disulfonated phenanthroline based ligands for effective separation of Am(III)/Eu(III) ions : A DFT investigation(ournal of Molecular Liquids 2021)
17. Evaluation of Ultrasmall Coinage Metal M13(dppe)6 M= Cu, Ag, Au Clusters. Bonding, Structural and Optical Properties from Relativistic DFT Calculations(Phys. Chem. Chem. Phys. 2021)
18. Constructing the Bonding Interactions between Endohedral Metallofullerene Superatoms by Embedded Atomic Regulation(Phys. Chem. Chem. Phys. 2021)
19. Symmetric Growth of Dual-Packed Kernel: Exploration of the Evolution of Au40(SR)24 to Au49(SR)27 and Au58(SR)30 Clusters via the 2e–-Reduction Cluster Growth Mechanism(ACS Omega 2021)
20. 配体对Ag29纳米团簇结构和光学性质的影响(JACS 2021)
21. 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)
22. Synthesis, Structure, and Spectroscopic Study of Redox-Active Heterometallic Cluster-Based Complexes $[Re_5MoSe_8(CN)_6]^n$(Inorganic Chemistry 2021)
23. Stability Changes in Iridium Nanoclusters via Monoxide Adsorption: A DFT Study within the van der Waals Corrections(J. Phys. Chem. A 2021)
24. 六丙基和六丁基磷酰胺萃取剂萃取铀（Ⅵ）的实验和理论研究(Solvent Extraction and Ion Exchange 2021)
25. 四面体Pt10团簇具有独特的β芳香性和模拟甲烷的超原子特征(J. Phys. Chem. Lett. 2021)
26. 六水合硝酸铀包封的镎（VI）、钚（VI）、美洲（VI）和镎（V）的光谱表征(Phys. Chem. Chem. Phys. 2021)
27. 分子极化共价钍铼钌键的合成与表征(Inorganics 2021)
28. 稀土金属离子对微波加热生物质制备乳酸催化性能的研究(Chemical Engineering Journal 2021)
29. Stabilization of Re37+/Re38+ Metalloclusters by Cyanide Ligands in New Trinuclear Rhenium Cluster Complexes [{Re3X3}(CN) 9] 4–/[{Re3X3}(CN) 9] 5–(X= Br or I)(Inorganic Chemistry 2021)
30. Theoretical evaluation of mixed N-, O- donor based TMPhenDA ligand in selective complexation with actinide (III) ions over lanthanide (III) ions(J Mol Liq 2021)
31. 一维硫氰酸银团簇组装：亲银相互作用对激发态动力学的影响(J. Phys. Chem. Lett. 2021)
32. 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)
33. 锕基离子与联吡啶大环配体络合的计算研究(J. Phys. Chem. A 2021)
34. 高、中自旋过渡金属酞菁（Pc）配合物VPc、CrPc、MnPc和FePc的电子结构的理论研究(Nanomaterials 2021)

1. 金-多金属氧酸盐A‐B‐A‐B型共聚物类似物亚纳米线(Small 2020)
2. 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)
3. 金属交换合成MAg24(SR)18(M=Ni，Pd，Pt)纳米团簇的研究进展(Chem. Mater. 2020)
4. 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)
5. 用分子动力学模拟得到的反应坐标研究手性团簇Au15中的对映体跃迁(The Journal of Physical Chemistry A 2020)
6. 裸二十面体Au32和Au33离子纳米团簇及其配体的电子计数和电子结构。中间超原子壳填充的稳定模型(Phys. Chem. Chem. Phys. 2020)
7. Density functional theoretical tailoring of electronic effect through various substituents on calix [4] arene‐crown‐6 for efficient Cs+ ion encapsulation and extraction (INT J QUANTUM CHEM 2020)
8. 硝酸铀酰中羰基结合与磷酰结合的本质(J. Phys. Chem. A 2020)
9. Au原子作为电子受体取代氧化铝团簇中O(J. Phys. Chem. A 2020)
10. 镧系配合物在膦基离子液体中溶剂化结构和热力学的拉曼光谱和密度泛函理论研究(Journal of Molecular Liquids 2020)
11. From Monolayer-Protected Gold Cluster to Monolayer-Protected Gold-Sulfide Cluster: Geometrical and Electronic Structure Evolutions of Au60Sn(SR)36 (n = 0–12)(ACS Omega 2020)
12. On the search of small Cu-Ru atomically precise Superatoms. Cu10Ru cluster as a stable 18-ve endohedral structure(Chem. Phy. Lett. 2020)
13. Ligand Architectural Effect on Coordination, Bonding, Interaction and Selectivity of Am(III) and Ln(III) Ions with Bitopic Ligands: Synthesis, Solvent Extraction and DFT Studies(Phys. Chem. Chem. Phys 2020)
14. Synthesis and Characterization of an Oxo-Centered Homotrimetallic Uranium(IV)–Cyclobutadienyl Dianion Complex(Organometallics 2020)
15. 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)
16. 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)
17. Bonding properties of a superatom system with high-Z elements: insights from energy decomposition analysis(RSC Adv. 2020)
18. Theoretical Insights into Modification of Nitrogen-Donor Ligands to Improve Performance on Am(III)/Eu(III) Separation(Inorg. Chem. 2020)
19. Density Functional Theory Studies of Muon Stopping Sites and Hyperfine Interaction in $[Au_{25}(SR)_{18}]^0$ Nanocluster(J. Phys. Soc. Jpn. 2020)

1. Investigation of the luminescence of $[UO_2X_4]^{2–}$ (X=Cl, Br) complexes in organic phase using time-resolved laser-induced fluorescence spectroscopy and quantum chemical simulations (arXiv 2019)
2. Uranium(IV) cyclobutadienyl sandwich compounds: synthesis, structure and chemical bonding(Chem. Commun. 2019)
3. Coordination behavior of uranyl with PDAM derivatives in solution: Combined study with ESI-MS and DFT(Journal of Molecular Liquids 2019)
4. Advancing Chelation Chemistry for Actinium and Other +3 f-Elements, Am, Cm, and La(JACS 2019)
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