Electron correlation in nonempirical beryllium alumohydride molecular structure and stability calculations

1989 ◽  
Vol 29 (4) ◽  
pp. 502-508
Author(s):  
A. S. Zyubin ◽  
A. A. Gorbik ◽  
O. P. Charkin
Keyword(s):  
Molecular Structure ◽  
Electron Correlation ◽  
Structure And Stability

A computational study on molecular structure and stability of tautomers of dipyrrole-based phenanthroline analogue

2018 ◽  
Vol 1145 ◽  
pp. 6-14
Author(s):  
Moyassar M. Meshhal ◽  
Mohamed F. Shibl ◽  
Safinaz H. El-Demerdash ◽  
Ahmed M. El-Nahas
Keyword(s):  
Molecular Structure ◽  
Computational Study ◽  
Structure And Stability

Structure and Stability of Molecular Carbon: Importance of Electron Correlation

1996 ◽  
Vol 76 (6) ◽  
pp. 1006-1006 ◽  
Author(s):  
Jeffrey C. Grossman ◽  
Lubos Mitas ◽  
Krishnan Raghavachari
Keyword(s):  
Electron Correlation ◽  
Structure And Stability

Synthesis, molecular structure and stability of fused bicyclic Δ4-1,2,4-oxadiazoline Pt(II) complexes

Polyhedron ◽  
2015 ◽  
Vol 98 ◽  
pp. 55-63 ◽  
Author(s):  
Jamal Lasri ◽  
Saied M. Soliman ◽  
M. Adília Januário Charmier ◽  
Mar Ríos-Gutiérrez ◽  
Luis R. Domingo
Keyword(s):  
Molecular Structure ◽  
Structure And Stability

Electron correlation effects on the ground-state structure and stability of triborane(9)

1989 ◽  
Vol 28 (1) ◽  
pp. 109-111 ◽  
Author(s):  
John F. Stanton ◽  
William N. Lipscomb ◽  
Rodney J. Bartlett ◽  
Michael L. McKee
Keyword(s):  
Electron Correlation ◽  
Ground State ◽  
Ground State Structure ◽  
Correlation Effects ◽  
State Structure ◽  
Structure And Stability ◽  
Electron Correlation Effects

Anthenes: Model systems for understanding the edge state of graphene nanoribbons

2014 ◽  
Vol 86 (4) ◽  
pp. 497-505 ◽  
Author(s):  
Akihito Konishi ◽  
Yasukazu Hirao ◽  
Hiroyuki Kurata ◽  
Takashi Kubo ◽  
Masayoshi Nakano ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Correlation ◽  
Magnetic State ◽  
Graphene Nanoribbons ◽  
Edge State ◽  
Model Systems ◽  
The Relationship ◽  
Π State

AbstractThe edge state, which is a peculiar magnetic state in zigzag-edged graphene nanoribbons (ZGNRs) originating from an electron–electron correlation in an edge-localized π-state, has promising applications for magnetic and spintronics devices and has attracted much attention of physicists, chemists, and engineers. For deeper understanding of the edge state, precise fabrication of edge structures in ZGNRs has been highly demanded. We focus on anthenes, which are peri-condensed anthracenes that have zigzag and armchair edges on the molecular periphery, as model systems for understanding, and indeed prepare and characterize them. This paper summarizes our recent studies on the origin of the edge state by investigating anthenes in terms of the relationship between the molecular structure and spin-localizing character.

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