Theoretical Study of the Effect of Simultaneous Doping with Silicon, on Structure and Electronic Properties of Adamantane

We report a joint experimental and theoretical study of the low-pressure phase of α′-Ga2S3 under compression. The structural, vibrational, topological and electronic properties have been evaluated to reveal the relevance of the vacancy channels and the single and double lone electron pairs in the pressure behaviour of this system.

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Effect of doping on the opto-electronic properties of hollow spheroid ZnO quantum dots: A theoretical study

Materials Science and Engineering B ◽

10.1016/j.mseb.2021.115220 ◽

2021 ◽

Vol 270 ◽

pp. 115220

Author(s):

Sankarasubramanian Gopalakrishnan ◽

Ramasamy Shankar ◽

Ponmalai Kolandaivel

Keyword(s):

Quantum Dots ◽

Electronic Properties ◽

Theoretical Study ◽

Zno Quantum Dots ◽

Effect Of Doping

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A combined molecular dynamics/density-functional theoretical study on the structure and electronic properties of hydrating water molecules in the minor groove of decameric DNA duplex

Chemical Physics Letters ◽

10.1016/j.cplett.2007.05.009 ◽

2007 ◽

Vol 441 (1-3) ◽

pp. 136-142 ◽

Cited By ~ 16

Author(s):

Takayuki Tsukamoto ◽

Yasuyuki Ishikawa ◽

Takayuki Natsume ◽

Kenichi Dedachi ◽

Noriyuki Kurita

Keyword(s):

Molecular Dynamics ◽

Electronic Properties ◽

Density Functional ◽

Theoretical Study ◽

Minor Groove ◽

Water Molecules ◽

Dna Duplex

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Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study

Chemical Science ◽

10.1039/c3sc51641e ◽

2013 ◽

Vol 4 (12) ◽

pp. 4470 ◽

Cited By ~ 6

Author(s):

Zhanyong Li ◽

Helen T. Chifotides ◽

Kim R. Dunbar

Keyword(s):

Electronic Properties ◽

Theoretical Study ◽

Structural And Electronic Properties ◽

Methyl Isocyanide

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The diverse electronic properties of C4N3monolayer under biaxial compressive strain: a theoretical study

Journal of Physics D Applied Physics ◽

10.1088/0022-3727/49/29/295301 ◽

2016 ◽

Vol 49 (29) ◽

pp. 295301 ◽

Cited By ~ 7

Author(s):

Haiping Wu ◽

Yuzhen Liu ◽

Erjun Kan ◽

Yanming Ma ◽

Wenjie Xu ◽

...

Keyword(s):

Electronic Properties ◽

Theoretical Study ◽

Compressive Strain

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Theoretical study on the structures and electronic properties of oligo(p-phenylenevinylene) carboxylic acid and its derivatives: effects of spacer and anchor groups

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1209-8 ◽

2012 ◽

Vol 131 (4) ◽

Cited By ~ 8

Author(s):

Songwut Suramitr ◽

Apipol Piriyagagoon ◽

Peter Wolschann ◽

Supa Hannongbua

Keyword(s):

Carboxylic Acid ◽

Electronic Properties ◽

Theoretical Study

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Structure and electronic properties of Alq3 derivatives with electron acceptor/donor groups at the C4 positions of the quinolate ligands: a theoretical study

Journal of Molecular Modeling ◽

10.1007/s00894-011-1014-7 ◽

2011 ◽

Vol 17 (12) ◽

pp. 3039-3046 ◽

Cited By ~ 4

Author(s):

Joshi Laxmikanth Rao ◽

Kotamarthi Bhanuprakash

Keyword(s):

Electronic Properties ◽

Electron Acceptor ◽

Theoretical Study

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Experimental and theoretical study on structural and electronic properties of LaPO4:Ln3+ (Ln = Sm, Gd and Tb)

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2015.01.209 ◽

2015 ◽

Vol 632 ◽

pp. 269-273 ◽

Cited By ~ 6

Author(s):

Xiaoyan Wang ◽

Xin Wang ◽

Xudong Zheng ◽

Luo Zhang

Keyword(s):

Electronic Properties ◽

Theoretical Study ◽

Structural And Electronic Properties

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The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study

Physical Chemistry Chemical Physics ◽

10.1039/c7cp04461e ◽

2017 ◽

Vol 19 (36) ◽

pp. 24840-24854 ◽

Cited By ~ 12

Author(s):

S. Carlotto ◽

L. Floreano ◽

A. Cossaro ◽

M. Dominguez ◽

M. Rancan ◽

...

Keyword(s):

Electronic Properties ◽

Structural Properties ◽

High Spin ◽

Spectroscopic Data ◽

Theoretical Study ◽

Combined Use ◽

Electronic And Structural Properties ◽

Bonding Scheme

The combined use of NEXAFS spectroscopic data and DFT results on TM(acac)3(TM = Cr, Mn, Fe) allowed us to look into the TM–ligand bonding scheme and to rationalize the peculiar electronic and structural properties of the title complexes.

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