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JARVIS-DFT
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创建时间：
2020-08-15
相关数据集
Materials Data on CaSO6 by Materials Project
CaSO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two CaSO4 sheets oriented in the (0, 1, 0) direction. I
DataCite Commons2021-02-04 更新110
Database on ANN-Based Performance Evaluation of Composite Recycled Mortar
The recycling of construction waste is crucial for environmental preservation and sustainable progress. By integrating construction waste into mortar production, substantial reductions in carbon emiss
科学数据银行2025-07-11 更新50
Data publication: Generalized density functional theory framework for the non...
The input files, log files, and scripts used for KSDFT and OFDFT calculations, along with the raw data for generating figures, are included. This data is presented in the paper...
B2FIND40
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
