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ADF案例精选:分子、团簇体系第一性原理计算

2024

  1. 对称性破缺三重激发态增强红色余辉实现普遍余辉读出, Adv. Sci. 2024, 2308897
  2. 【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
  3. Advances in heavy alkaline earth chemistry provide insight into complexation of weakly polarizing Ra2+, Ba2+, and Sr2+ cations, Sci. Adv., 2024, 5 Jan 2024, Vol 10, Issue 1, DOI: 10.1126/sciadv.adj8765
  4. 【国内课题组】具有σ$^0$π$^2$电子结构的稳定铑配位卡宾, Science, 2024, Vol 383, Issue 6678, pp. 81-85, DOI: 10.1126/science.adk6533

2023

  1. 10-和14-价电子三键体系:由dδ4环区分的等电子族, Inorg. Chem. 2023, 62, 51, 21083–21090
  2. $^{13}C_{carben}$ NMR 化学位移分析确认铈(IV)-二膦亚烷基中Ce$^{IV}$=C双键, Chem. Sci., 2024, DOI: 10.1039/D3SC04449A
  3. 【国内课题组】从被衬底或孤立的金属原子、团簇模型理解氢经济, Fundamental Research, 2023, DOI: 10.1016/j.fmre.2023.10.011
  4. 【国内课题组】ThN中不寻常的氮四重键, Nature Communications, 2023, volume 14, Article number: 7677
  5. 【国内课题组】全金属富勒烯:[K@Au$_{12}$Sb$_{20}$]$^{5−}$, SCIENCE, 2023, Vol 382, Issue 6672, pp. 840-843
  6. 钠离子电池羧酸盐阳极材料性能的空间效应, Small, 2023, DOI: 10.1002/smll.202308113
  7. 【国内课题组】铅双膦烯π配合物的分离与表征, Angew. Chem. ,2023, DOI: 10.1002/anie.202312837
  8. 【苏州大学】混合价二金属富勒烯中形成的锕系-镧系单电子金属-金属键, Nature Communications, 2023, volume 14, Article number: 6637
  9. 【清华大学李隽教授课题组】多价s-嵌段元素:一个缺失的环节挑战了重元素的化学周期律, PNAS, 2023, 120,(43) e2303989120, DOI: 10.1073/pnas.2303989120
  10. 31P核磁共振波谱作为钍-磷键共价的探针:磷化学位移与金属-磷键序的相关性, J. Am. Chem. Soc., 2023, DOI: 10.1021/jacs.3c02775
  11. 全溶液处理半透明有机太阳能电池PEDOT顶部电极的原位掺杂, ACS Appl. Mater. Interfaces 2023, DOI: 10.1021/acsami.3c09984
  12. 基于双子方法的聚苯胺结构与激发态性质的关系, RSC Adv., 2023, 13, 27898-27911, DOI:10.1039/D3RA05621J
  13. Single─Not Double─3D-Aromaticity in an Oxidized Closo Icosahedral Dodecaiodo-Dodecaborate Cluster, JACS, 2023, DOI: 10.1021/jacs.3c07335
  14. 二氨基萘和芘混合分离配合物有机晶体管的电荷极性控制, ACS Appl. Mater. Interfaces 2023, DOI: 10.1021/acsami.3c10583
  15. Lewis Acid Probe for Basicity of Sulfide Electrolytes Investigated by 11B Solid-State NMR, JACS Au 2023, DOI: 10.1021/jacsau.3c00242
  16. Low-dimensional nanomaterials for nanofluids: a review of heat transfer enhancement, Journal of Thermal Analysis and Calorimetry, 2023, DOI: 10.1007/s10973-023-12372-1
  17. Synthesis of Plasmonic W18O49 Interconnected Nanowire Frameworks with Strong Photo Enhanced Hydrogen Evolution Reaction Activity, Materials Today Sustainability, 2023, 100485, DOI: 10.1016/j.mtsust.2023.100485
  18. Actinide inverse trans influence versus cooperative pushing from below and multi-center bonding, Nat. Comm. 2023, volume 14, Article number: 4307
  19. Carbene-stabilized enantiopure heterometallic clusters featuring EQE of 20.8% in circularly-polarized OLED, Nat. Comm., 2023, volume 14, Article number: 4121 (2023)
  20. C–S Couplings Catalyzed by Ni(II) Complexes of the Type [(NHC)Ni(Cp)(Br)],Journal of Catalysis,2023,DOI:10.1016/j.jcat.2023.07.001
  21. 有机金属化合物中集体相互作用对金属-配体键的增强作用, Nat. Comm., 2023, 14, Article number: 3872, DOI: 10.1038/s41467-023-39498-y
  22. 是什么对谷胱甘肽保护的Au25纳米团簇的手性光学响应有贡献? ACS Nano, 2023
  23. Cd(II)配合物中电场梯度的计算(Phys. Chem. Chem. Phys., 2023)
  24. Enantiopure J-Aggregate of Quaterrylene Bisimides for Strong Chiroptical NIR-Response, JACS, 2023, DOI: 10.1021/jacs.3c03367
  25. Catalytic Enantioselective Intramolecular Oxa-Michael Reaction to α,β-Unsaturated Esters and Amides, JACS, 2023, DOI: 10.1021/jacs.3c03182
  26. 在光捕获复合物II(LHCII)中叶绿素结合位点选择性的起源,International Journal of Biological Macromolecules, 2023, DOI: 10.1016/j.ijbiomac.2023.125069
  27. Polyoxometalate–Polymer Hybrid Artificial Layers for Ultrastable and Reversible Zn Metal Anodes, Chemical Engineering Journal, 2023, 143644
  28. Regioselective Derivatization of Silylated [20]Silafulleranes, JACS, 2023, DOI: 10.1021/jacs.3c03270
  29. 一种光活化抗癌药物的体内亲金属自组装, Nature Chemistry, 2023, DOI: 10.1038/s41557-023-01199-w
  30. 双苯并咪唑自由基桥联二蒽配合物的磁滞和大矫顽力, Chem. Sci., 2023, DOI: 10.1039/D3SC01562A
  31. 三齿Schiff碱配体负载的四核和六核锌配合物的合成、结构和光物理性质, Chemistry 2023, 5, 1028–1045
  32. 【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
  33. 手性结合艺术美Nature, 2023, volume 615, pages 418–424 (2023)
  34. 【国内课题组】柔性准固态水性锌离子电池:设计原理、功能化策略和应用, Advanced Energy Materials 2023, DOI: 10.1002/aenm.202300250
  35. 通过调节金属硫族化合物簇中的量子态将CO$_2$转化为甲酸, Communications Chemistry, volume 6, Article number: 53 (2023)
  36. 【国内课题组】Buckybowl及其具有八元环和螺旋烯单元的手性杂化物, Chem. Sci., 2023, DOI: 10.1039/D3SC00658A

2022

2021

  1. 水相多酸的理论分析(Chemical Science 2020, J. Phys. Chem. A 2021)
  2. C80内的强共价Th-Th键(Nature Comm. 2021)

2020

更早

  1. 【国内课题组】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.
adf/paperofadf.1707477445.txt.gz · 最后更改: 2024/02/09 19:17 由 liu.jun

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