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JARVIS-DFT
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2020-07-20
相关数据集
DFT data for figures
Data for the DFT input files corresponding to the figure of manuscript
DataCite Commons2025-01-14 更新110
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
Figshare2019-09-17 更新50
Synthesis of a Heterobimetallic Rhodium−Iron Complex Containing an η 3 -Interaction between Rhodium and the B−C ipso −C ortho Unit of a Triarylborane
Reaction of [{RhCl(CO)2}2] with a phosphine/thioether/borane ligand (TXPB) gave [Rh(μ-Cl)(CO)(TXPB)] (1), a rare example of a complex containing a M−Cl−BR3 bridging interaction. Reaction of 1 with K[C
NIAID Data Ecosystem30
Electronic Structure and FeNO Conformation of Nonheme Iron−Thiolate−NO Complexes: An Experimental and DFT Study
Reactions of NO and CO with Fe(II) complexes of the tripodal trithiolate ligands NS3 and PS3* yield trigonal-bipyramidal (TBP) complexes with varying redox states and reactivity patterns with respect
NIAID Data Ecosystem90
