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JARVIS-DFT
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创建时间：
2020-07-07
相关数据集
Intramolecular Inverse Electron-Demand [4 + 2] Cycloadditions of Ynamides with Pyrimidines: Scope and Density Functional Theory Insights
4-Aminopyridines are valuable scaffolds for the chemical industry in general, from life sciences to catalysis. We report herein a collection of structurally diverse polycyclic fused and spiro-4-aminop
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Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order
We report a workflow for heteroanionic materials discovery using Pauling’s second rule to filter for and predict new candidate materials for synthesis with reduced computational overhead. Using oxyflu
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Unusual Structural and Spectroscopic Features of Some PNP-Pincer Complexes of Iron
We report a structural, spectroscopic, and computational study of two tBuPNP (2,6-bis(di-tert-butyl-phosphinomethyl)pyridine) complexes of iron, (tBuPNP)FeCl2 (1) and (tBuPNP)Fe(CO)2 (3). Complex 1, (
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