Impact of the Computational Method on the Geometric and Electronic Properties of Oligo(phenylene vinylene) Radical Cations

2005 ◽  
Vol 109 (43) ◽  
pp. 20237-20243 ◽  
Author(s):  
V. M. Geskin ◽  
F. C. Grozema ◽  
L. D. A. Siebbeles ◽  
D. Beljonne ◽  
J. L. Brédas ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Radical Cations ◽  
Computational Method ◽  
Phenylene Vinylene ◽  
Geometric And Electronic Properties

A rational study on the geometric and electronic properties of single-atom catalysts for enhanced catalytic performance

Nanoscale ◽  
2020 ◽  
Vol 12 (45) ◽  
pp. 23206-23212
Author(s):  
Qi Xue ◽  
Yi Xie ◽  
Simson Wu ◽  
Tai-Sing Wu ◽  
Yun-Liang Soo ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
Single Atom ◽  
Geometric And Electronic Properties

We investigate the geometric and electronic properties of single-atom catalysts (SACs) for electrocatalytic CO2 reduction reaction (eCO2RR).

Conformational analysis and structure elucidation of 2,3-dimethyl- and 2,4-dimethyl-2,4-hexadienes by AM1 and He(I) ultraviolet photoelectron spectroscopy

1990 ◽  
Vol 68 (11) ◽  
pp. 2078-2084 ◽  
Author(s):  
N. H. Werstiuk ◽  
K. B. Clark ◽  
W. J. Leigh
Keyword(s):  
Conformational Analysis ◽  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Structure Elucidation ◽  
Computational Method ◽  
Ultraviolet Photoelectron Spectroscopy

A study of (E)-2,3-dimethyl-2,4-hexadiene (E-3) and (Z)-2,3-dimethyl-2,4-hexadiene (Z-3) by the semiempirical computational method AM1 and He(I) ultraviolet photoelectron spectroscopy (UPS) has established that this combination of AM1/UPS will be generally useful for detailing conformational and electronic properties of alkyl-substituted 1,3-dienes. This method was used to elucidate the structures of the stereoisomeric 2,4-dimefhyl-2,4-hexadienes obtained from the photolysis of 1,3,3,4-tetramethylcyclobutene (2). Keywords: 2,3- and 2,4-dimethyl-2,4-hexadienes, conformational analysis, AM1, He(I) photoelectron spectroscopy.

Adatom bond-induced geometric and electronic properties of passivated armchair graphene nanoribbons

2015 ◽  
Vol 17 (25) ◽  
pp. 16545-16552 ◽  
Author(s):  
Yu-Tsung Lin ◽  
Hsien-Ching Chung ◽  
Po-Hua Yang ◽  
Shih-Yang Lin ◽  
Ming-Fa Lin
Keyword(s):  
Electronic Properties ◽  
Chemical Bonding ◽  
Graphene Nanoribbons ◽  
First Principle ◽  
First Principle Calculations ◽  
Armchair Graphene Nanoribbons ◽  
Geometric And Electronic Properties ◽  
Armchair Graphene

The geometric and electronic properties of passivated armchair graphene nanoribbons, enriched by strong chemical bonding between edge-carbons and various adatoms, are investigated by first-principle calculations.

Geometric and Electronic Properties of Graphene-Related Systems

2017 ◽  
Author(s):  
Tran Ngoc Thanh Thuy ◽  
Shih-Yang Lin ◽  
Chiun-Yan Lin ◽  
Ming-Fa Lin
Keyword(s):  
Electronic Properties ◽  
Geometric And Electronic Properties

scholarly journals Substrate-induced structures of bismuth adsorption on graphene: a first principles study

2016 ◽  
Vol 18 (28) ◽  
pp. 18978-18984 ◽  
Author(s):  
Shih-Yang Lin ◽  
Shen-Lin Chang ◽  
Hsin-Hsien Chen ◽  
Shu-Hsuan Su ◽  
Jung-Chun Huang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Monolayer Graphene ◽  
First Principles Calculations ◽  
Adsorbed Monolayer ◽  
First Principles Study ◽  
Geometric And Electronic Properties

The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of a substrate, are investigated by first-principles calculations.

Controlling geometric and electronic properties of highly ordered CuPc thin films

2009 ◽  
Vol 255 (15) ◽  
pp. 6806-6808 ◽  
Author(s):  
T. Toader ◽  
G. Gavrila ◽  
J. Ivanco ◽  
W. Braun ◽  
D.R.T. Zahn
Keyword(s):  
Thin Films ◽  
Electronic Properties ◽  
Geometric And Electronic Properties
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