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ELF_AnalyserAndPlot: ELF_AnalyserAndPlot-v1.0

Authors: Andrea Darù;

ELF_AnalyserAndPlot: ELF_AnalyserAndPlot-v1.0

Abstract

First release of ELF_AnalyserAndPlot This program plots on a graph the electronic variations around the atoms along an IRC calculation of a chemical reaction. From the out files generated by ELF calculation, that contain information about geometry, basin and values of them. Features: Extract geometry of atoms and basins from the out-files generated; Extract values for each basin; Create association between basin/s and atom/s; Divide in different files the interactions between atoms and values in each point; Clean useless interaction (the ones that don't suffer variations); Plot with lines the values in a graph, giving different options about the elaboration. How to install: Use the installer "install.sh" and follow the instruction. For manual installation create a folder, paste inside all files and create an alias that executes "main.sh" from that folder then insert an environmental variable writing: export EAAPpath="here the path where find files". Anyway, you can find more informations reading inside install.sh. How to use: Run the alias you setted up (whether you used the automatic installer or you did it manually) into a folder that contains the out-files generated from ELF calculation. The name of the file have to be with a part of your choosing, after this a dash and the progressive number from 1 to the last step (without interruptions) and after the number an underscore and the word "elf" example: "name you prefer"-"number"_elf.out

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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!
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