| 两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 |
| adf:paperofadf [2024/01/29 10:53] – [2023] liu.jun | adf:paperofadf [2024/05/24 13:14] (当前版本) – [2024] liu.jun |
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| ======ADF案例精选：分子、团簇体系第一性原理计算====== | ======ADF案例精选：分子、团簇体系第一性原理计算====== |
| ====2024==== | ====2024==== |
| | - 非共价相互作用诱导疏水纤维素纳米晶体同源掺入热塑性弹性体复合材料的受控增强, Composites Part B: Engineering, 2024, 111579, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S1359836824003901|10.1016/j.compositesb.2024.111579]] |
| | - 最小电解质体系中驱动力相关再生动力学的测定证实了Cu配合物与氧化染料之间的高电子耦合, J. Am. Chem. Soc., 2024, DOI: [[https://pubs.acs.org/doi/abs/10.1021/jacs.4c02237|10.1021/jacs.4c02237]] |
| | - Enantiopure [6]-Azairidahelicene by Dynamic Kinetic Resolution of a Configurationally Labile [4]-Helicene, Angew. Chem. Int. Ed. 2024, e202406663, DOI: [[https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.202406663|10.1002/anie.202406663]] |
| | - 【南方科技大学】原子精确的稀土碲化物半导体簇, Nature Synthesis, 2024, DOI: [[https://www.nature.com/articles/s44160-024-00511-x#citeas|10.1038/s44160-024-00511-x]] |
| | - 二维材料基忆阻器中导电桥形成的原子描述, npj 2D Materials and Applications, 2024, volume 8, Article number: 26, DOI: [[https://www.nature.com/articles/s41699-024-00465-w#citeas|10.1038/s41699-024-00465-w]] |
| | - [[https://www.x-mol.com/paper/1768318950572343296/t|两种拓扑异构体的故事]]：调整$[Fe^{IV}(O)(Me_4cyclam)]^{2+}$用于烯烃环氧化, Proceedings of the National Academy of Sciences of the United States of America, 2024, DOI: [[https://www.pnas.org/doi/abs/10.1073/pnas.2319799121|10.1073/pnas.2319799121]] |
| | - 用于光催化氧化水的人工碳酸酐酶钌酶, ACS Catal. 2024, 14, XXX, 4277–4289, DOI: [[https://pubs.acs.org/doi/full/10.1021/acscatal.3c05183|10.1021/acscatal.3c05183]] |
| | - Attosecond metrology of the two-dimensional charge distribution in molecules，Nature Physics, 2024, DOI: [[https://www.nature.com/articles/s41567-024-02406-2|10.1038/s41567-024-02406-2]] |
| | - 表现出单极性、双极性和三极性共价金属-金属键的钍（IV）-锑络合物, Nature Chemistry, 2024, DOI: [[https://www.nature.com/articles/s41557-024-01448-6#article-info|10.1038/s41557-024-01448-6]] |
| | - 【香港大学支志明教授课题组】多核d$^{10}$金属团簇中的各向异性金属-金属泡利排斥，J. Phys. Chem. Lett. 2024, 15, XXX, [[https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.3c03434#|2193–2201]] |
| | - 【国内课题组】[[https://mp.weixin.qq.com/s/jZf3_0OKMs-mQWSiuJ8GHQ|具有二十面体结构的[Fe@Fe$_{12}$]$^{16+}$铁团簇的合成与计算化学研究]], National Science Review, Volume 11, Issue 4, 2024, nwad327, DOI: [[https://academic.oup.com/nsr/article/11/4/nwad327/7492299|10.1093/nsr/nwad327]] |
| | - 新合成金刚烷胺-硫脲偶联物的DNA结合、抗弹性蛋白酶和抗神经胶质瘤的潜力探索, INT J BIOL MACROMOL, 2024, 130231, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0141813024010341|10.1016/j.ijbiomac.2024.130231]] |
| | - Assignment of individual structures from intermetalloid nickel gallium cluster ensembles, Communications Chemistry ,2024, volume 7, Article number: 29, DOI: [[https://www.nature.com/articles/s42004-024-01110-9|10.1038/s42004-024-01110-9]] |
| | - 由激基复合物形成主体实现的高效近红外OLED和一种新型有机荧光发射器，Advanced Optical Materials，2024，DOI：[[https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202303131|10.1002/adom.202303131]] |
| | - 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. [[https://onlinelibrary.wiley.com/doi/pdf/10.1002/advs.202308897|2024, 2308897]] |
| - 【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: [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.3c03834|10.1021/acs.inorgchem.3c03834]] | - 【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: [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.3c03834|10.1021/acs.inorgchem.3c03834]] |
| - 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: [[https://www.science.org/doi/full/10.1126/sciadv.adj8765|10.1126/sciadv.adj8765]] | - 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: [[https://www.science.org/doi/full/10.1126/sciadv.adj8765|10.1126/sciadv.adj8765]] |
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| ====2023==== | ====2023==== |
| | - [[https://www.fermitech.com.cn/news/adfhighlight20240429/|阴离子与芳香五酰胺大环的结合与迁移]], Nature Chemistry,2023, [[https://www.nature.com/articles/s41557-023-01199-w|volume 15, 980–987]] |
| - [[https://www.fermitech.com.cn/news/adfhighlight202399|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 | - [[https://www.fermitech.com.cn/news/adfhighlight202399|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 |
| - $^{13}C_{carben}$ 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: [[https://pubs.rsc.org/en/content/articlehtml/2023/sc/d3sc04449a|10.1039/D3SC04449A]] | - $^{13}C_{carben}$ 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: [[https://pubs.rsc.org/en/content/articlehtml/2023/sc/d3sc04449a|10.1039/D3SC04449A]] |
| - 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, [[https://pubs.rsc.org/en/content/articlehtml/2023/sc/d3sc01562a|DOI: 10.1039/D3SC01562A]] | - 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, [[https://pubs.rsc.org/en/content/articlehtml/2023/sc/d3sc01562a|DOI: 10.1039/D3SC01562A]] |
| - 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, [[https://doi.org/10.3390/chemistry5020070|Chemistry 2023, 5, 1028–1045]] | - 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, [[https://doi.org/10.3390/chemistry5020070|Chemistry 2023, 5, 1028–1045]] |
| - 【国内课题组】镧系元素中Am(VI)多酸盐的超滤分离, **Nature**, 2023, [[https://www.fermitech.com.cn/ams/ams_application/adfhighlight04|616, 482–487]] | - 【国内课题组】[[http://www.cailiaoniu.com/249986.html|镧系元素中Am(VI)多酸盐的超滤分离]], **Nature**, 2023, [[https://www.fermitech.com.cn/ams/ams_application/adfhighlight04|616, 482–487]] |
| - [[https://www.fermitech.com.cn/ams/ams_application/adfhighlight03|【国家纳米科学中心高兴发课题组】远取代基对MOF催化活性的影响：比Hammett更普适的模型]], npj Computational Materials 2023, 9:59 | - [[https://www.fermitech.com.cn/ams/ams_application/adfhighlight03|【国家纳米科学中心高兴发课题组】远取代基对MOF催化活性的影响：比Hammett更普适的模型]], npj Computational Materials 2023, 9:59 |
| - [[https://www.fermitech.com.cn/ams/ams_application/adfhighlight01/|手性结合艺术美]]，**Nature**, 2023, volume 615, pages 418–424 (2023) | - [[https://www.fermitech.com.cn/ams/ams_application/adfhighlight01/|手性结合艺术美]]，**Nature**, 2023, volume 615, pages 418–424 (2023) |
