| 后一修订版 | 前一修订版 |
| adf:wavefunction [2019/10/06 11:55] – 创建 liu.jun | adf:wavefunction [2024/02/20 18:57] (当前版本) – [波函数分析/QTAIM/NBO[目录]] liu.jun |
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| ======波函数分析====== | [[adf:publishedpapers|上级目录]] |
| * [[https://www.sciencedirect.com/science/article/abs/pii/S0022286019312281|X-ray diffraction and QTAIM calculations of the non-covalent intermolecular fluorine-fluorine interactions in tris(trifluoroacetylacetonato)-manganese(III), Journal of Molecular Structure, 2019]] | ======波函数分析/QTAIM/NBO[目录]====== |
| | - 通用的三元金属螯合剂TMACH-1,2-HOPO的络合、溶液热力学、光谱DFT研究, J Incl Phenom Macrocycl Chem, 2024, DOI: [[https://link.springer.com/article/10.1007/s10847-024-01221-9|10.1007/s10847-024-01221-9]] |
| | - 有机金属锡单硫族化合物[SnX(X=O、S、Se和Te)]作为羰基化合物的替代配体：DFT研究, Computational and Theoretical Chemistry, Volume 1233, March 2024, 114514, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S2210271X24000537|10.1016/j.comptc.2024.114514]] |
| | - The Effect of Resonance-Assisted Hydrogen Bond on the SecondOrder Nonlinear Optical properties of Pyridine Hydrazone Photoswitches: A Quantum Chemistry Investigation, New J. Chem., 2023, DOI: [[https://pubs.rsc.org/en/Content/ArticleLanding/2023/NJ/D3NJ02848H|10.1039/D3NJ02848H]] |
| | - Gradient Bundle Analysis of Electric Field Induced Changes in Electron Charge Density, J. Phys. Chem. A 2023, DOI: [[https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c01757|10.1021/acs.jpca.3c01757]] |
| | - [[https://onlinelibrary.wiley.com/doi/10.1002/anie.202219211|Stable Ketenyl Anions via Ligand Exchange at an Anionic Carbon as Powerful Synthons((Angew. Chem. Int. Ed. 20223)]] |
| | - [[https://www.tandfonline.com/doi/abs/10.1080/10406638.2022.2101490|密度泛函理论中苯基-3,3'-双（吲哚基）甲烷与β-环糊精相互作用的结构特征和稳定性(Polycyclic Aromatic Compounds 2022)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S027753872200184X|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)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c01686|Homoleptic Perchlorophenyl “Ate” Complexes of Thorium(IV) and Uranium(IV)(Inorg. Chem. 2021)]] |
| | - [[https://www.degruyter.com/document/doi/10.1515/znb-2021-0041/html|卡普加龙内的菱铁矿(. Naturforsch. 2021)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S0277538721002412|苯并咪唑和环庚咪唑金氮杂环卡宾的结构与电子性质( E Schott - Polyhedron 2021)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S0022286019312281|X-ray diffraction and QTAIM calculations of the non-covalent intermolecular fluorine-fluorine interactions in tris(trifluoroacetylacetonato)-manganese(III), Journal of Molecular Structure, 2019]] |
