Effect of Applied Voltage on the Geometrical and Electronic Structures of Dipyrimidinyl−Diphenyl Diblock as a Molecular Diode: A DFT Study

2010 ◽  
Vol 114 (49) ◽  
pp. 21728-21735 ◽  
Author(s):  
Morad M. El-Hendawy ◽  
Ahmed M. El-Nahas ◽  
Mohamed K. Awad
Keyword(s):  
Applied Voltage ◽  
Electronic Structures ◽  
Dft Study ◽  
Molecular Diode

Different electronic structures and spectroscopic properties of cationic [M(ppy)2(N∧N)]+ (M = Rh, Ir; N∧N = Hcmbpy, H2dcbpy), a DFT study

2009 ◽  
Vol 11 (29) ◽  
pp. 6051 ◽  
Author(s):  
Xiao-Na Li ◽  
Zhi-Jian Wu ◽  
Hong-Jie Zhang ◽  
Xiao-Juan Liu ◽  
Liang Zhou ◽  
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Spectroscopic Properties ◽  
Dft Study

Stability, Infrared Spectra and Electronic Structures of (ZrO2)n(n=3-6) Clusters: DFT Study

2011 ◽  
Vol 29 (1) ◽  
pp. 13-20 ◽  
Author(s):  
Rui Jin ◽  
Yonghong Zhang ◽  
Shiping Huang ◽  
Peng Wang ◽  
Pinghui Tian
Keyword(s):  
Infrared Spectra ◽  
Electronic Structures ◽  
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Electronic Structures and Absorption Spectra of Linkage Isomers of Trithiocyanato (4,4‘,4‘ ‘-Tricarboxy-2,2‘:6,2‘ ‘-terpyridine) Ruthenium(II) Complexes:  A DFT Study

2006 ◽  
Vol 45 (19) ◽  
pp. 7600-7611 ◽  
Author(s):  
Sutapa Ghosh ◽  
G. Krishna Chaitanya ◽  
K. Bhanuprakash ◽  
Md. K. Nazeeruddin ◽  
M. Grätzel ◽  
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Keyword(s):  
Absorption Spectra ◽  
Electronic Structures ◽  
Dft Study ◽  
Linkage Isomers

A DFT study of atomic geometry and electronic structures for oxidized Al0.25Ga0.75N (001) (2×2) reconstruction surfaces

2015 ◽  
Vol 333 ◽  
pp. 201-206 ◽  
Author(s):  
Mingzhu Yang ◽  
Feng Shi ◽  
Benkang Chang ◽  
Hongchang Cheng ◽  
Meishan Wang
Keyword(s):  
Electronic Structures ◽  
Dft Study

scholarly journals DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses

2015 ◽  
Vol 03 (03) ◽  
pp. 29-44 ◽  
Author(s):  
Nyiang Kennet Nkungli ◽  
Julius Numbonui Ghogomu ◽  
Ludovid Ngouo Nogheu ◽  
Shridhar Ramachandra Gadre
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Dft Study ◽  
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A DFT study of the electronic structures and optical properties of (Cr, C) co-doped rutile TiO2

2018 ◽  
Vol 501 ◽  
pp. 60-67 ◽  
Author(s):  
Hao Chen ◽  
Xuechao Li ◽  
Rundong Wan ◽  
Sharon Kao-Walter ◽  
Ying Lei
Keyword(s):  
Optical Properties ◽  
Electronic Structures ◽  
Dft Study ◽  
Rutile Tio2 ◽  
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A DFT study of electronic structures of thiophene-based organosilicon compounds

2010 ◽  
Vol 367 (2-3) ◽  
pp. 167-174 ◽  
Author(s):  
Yun-qiao Ding ◽  
Qing-an Qiao ◽  
Peng Wang ◽  
Guo-wen Chen ◽  
Jian-jun Han ◽  
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Keyword(s):  
Electronic Structures ◽  
Dft Study ◽  
Organosilicon Compounds
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