[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Automatic Drawing of Orbital Correlation Diagrams. A Computational Tool for Electronic-Structure Informatics

Finding direct correlations between electronic structures of molecules and their properties, which we call “electronic-structure informatics”, is one of the challenging issues in chemoinformatics because the electronic degree of freedom is an essential factor determining the chemical characteristics...

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Veröffentlicht in:	Journal of Computer Aided Chemistry 2019, Vol.20, pp.56-64
Hauptverfasser:	Sugimoto, Manabu, Inoue, Takafumi
Format:	Artikel
Sprache:	eng
Schlagworte:	Electronic Similarity Electronic-Structure Informatics Machine Learning Molecular Orbital Orbital Correlation Diagram Orbital Interaction Diagram Orbital Similarity
Online-Zugang:	Volltext
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