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ZENODO
Dataset . 2023
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2023
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2023
License: CC BY
Data sources: Datacite
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Quantum-Chemical Bonding Database (Unprocessed data : Part 1)

Research datakeyboard_double_arrow_right Dataset 21 Apr 2023 English Publisher:Zenodo
Authors: Naik, Aakash Ashok; Ertural, Christina; Dhamrait, Nidal; Benner, Philipp; George, Janine;

doi: 10.5281/zenodo.7852083 , 10.5281/zenodo.7852082

Quantum-Chemical Bonding Database (Unprocessed data : Part 1)

Abstract

This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) Refer to README.md file instructions to reproduce the data. This repository contains only part of the data due to size limitations. The rest of data can be found here: Part 2 Part 3 Part 4 Part 5 Part 6 Part 7 Part 8

Related Organizations
Keywords

Materials informatics, Atomic charges, Semiconductors, COOP, Solid-state materials, LOBSTER database, Chemical bonding, COHP, Insulators, COBI, DFT

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
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