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Recolector de Ciencia Abierta, RECOLECTA
Bachelor thesis . 2021
License: CC BY NC ND
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/
Recolector de Ciencia Abierta, RECOLECTA
Bachelor thesis . 2021
License: CC BY NC ND
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Wavefunction analysis. The QTAIM and the molecular graph

Authors: Valerio García, Ana;

Wavefunction analysis. The QTAIM and the molecular graph

Abstract

A molecular graph is usually drawn from a set of ad hoc rules that started with G. N. Lewis. In these recipes, electron counting, chemical intuition, and interatomic distances play a major role. To answer the question, are these two atoms bonded or not? modern quantum mechanical methods use topological methods like the quantum theory of atoms in molecules (QTAIM). An exam of the electron density of a molecular system provides an unique graph which coincides, most times, with chemical intuition. The student will learn the basics of the theory. After getting familiar with it, a number of simple molecules will be computed and analyzed through topological eyes.

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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!
0
Average
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