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JARVIS-DFT
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创建时间：
2020-07-21
相关数据集
Activation of N 2 on Manganese Nitride-Supported Ni 3 and Fe 3 Clusters and Relevance to Ammonia Formation
Dual-site models were constructed to represent manganese nitride (Mn4N)-supported Ni3 and Fe3 clusters for NH3 synthesis. Density functional theory calculations produced an energy barrier of approxima
NIAID Data Ecosystem120
Composite_Material_Dataset_Data_Analytics
The uploaded dataset appears to be related to various composite materials, and it includes the following columns:Material Composition: Describes the composition of the material, such as Polymer
IEEE90
OER intermediates on Fe-doped and Undoped NiOOH monolayer
This repository contains the DFT optimised coordinates of starting structures, intermediates and various candidates screened in the study "Direct and indirect role of Fe doping in NiOOH monolayer for
Mendeley Data60
Publication data for: "Field evaporation and atom probe tomography of pure wa...
All primary data files and processed data of the journal article from Kästner group (DFT calculations).
B2FIND100
Data in support of "Design and Selection of High Entropy Alloys for Hardmetal Matrix Applications using a Coupled Machine Learning and CALPHAD Methodology"
Abstract: This study aimed to utilise a combined Machine Learning (ML) and CALculations of PHAse Diagrams (CALPHAD) methodology to design hardmetal matrix phases for metal forming applications that co
NIAID Data Ecosystem60
