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JARVIS-DFT
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创建时间：
2020-07-18
相关数据集
Datasets and input for "Elucidating the germanium distribution in ITQ-13 zeolites by density functional theory"
Description of files: 1_Sample_Inputs.zip Sample inputs for CP2K optimisations and AIMD simulations as well as Gaussian NMR calculations; includes CIF files of unoptimi
DataCite Commons2021-11-24 更新90
Nearly_Incommensurate_Overlayer_Systems_Vib_Properties
The vibrational and structural properties of Ag and Au overlayers on Cu(001) and Ni(001) surfaces are compared. Sample raw data and calculated phonon density of states obtained from MD simulations usi
NIAID Data Ecosystem70
Data underlying the publication: Impact of Model Selection and Conformational Effects on the Descriptors for In Silico Screening Campaigns: a Case Study of Rh-Catalyzed Acrylate Hydrogenation
In this research we investigated catalyst-substrate interactions for a Rh-catalyzed hydrogenation reaction. The dataset contains the input and output for DFT optimization performed with Gaussian 16, n
4TU.ResearchData2024-04-16 更新100
Materials Data on RbInF3 by Materials Project
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
DataCite Commons2021-02-04 更新80
