adf:wavefunction
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adf:wavefunction [2023/05/23 22:09] – 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[目录]====== | [[adf:publishedpapers|上级目录]] |
| ======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]] | - 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://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)]] |
adf/wavefunction.1684850953.txt.gz · 最后更改: 2023/05/23 22:09 由 liu.jun