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ZENODO
Dataset . 2018
License: CC BY
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2018
License: CC BY
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2018
License: CC BY
Data sources: Datacite
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Claim

Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory: Dataset

Research datakeyboard_double_arrow_right Dataset 02 Nov 2018 English Publisher:Zenodo
Authors: , Yassine; Shee, Avijit; Real, Florent; Vallet, Valerie; Gomes, Andre Severo Pereira;

doi: 10.5281/zenodo.1477004 , 10.5281/zenodo.1477003

Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory: Dataset

Abstract

We acknowledge support from the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d'Investissement d'Avenir) under contract "ANR-11-LABX-0005-01" as well as by the Ministry of Higher Education and Research, Hauts de France council and European Regional Development Fund (ERDF) through the Contrat de Projets Etat-Region (CPER) CLIMIBIO (Changement climatique, dynamique de l'atmosphère, impacts sur la biodiversité et la santé humaine), from the CNRS Institute of Physics (INP) via the PICS program (grant 6386), and computational time provided by the French national supercomputing facilities (grants DARI t2015081859, x2016081859, A0010801859, A0030801859).

This dataset collects the unprocessed (= outputs from calculations) and processed (= plots, average values for ionization energies) results discussed in the paper titled "Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory", by Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet and André Severo Pereira Gomes. In each archive file there is a README explaining how to use the bundled scripts to process the data.

Related Organizations
Keywords

Relativistic electronic structure, Ionization energies, Frozen density embedding, Water droplets, Polarizable force fields, Halides

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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
OpenAIRE UsageCountsViews provided by UsageCounts
downloads
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1
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