Computational investigation of structural and electronic properties of aqueous interfaces of GaN, ZnO, and a GaN/ZnO alloy

Physical Chemistry Chemical Physics ◽

10.1039/c4cp00486h ◽

2014 ◽

Vol 16 (24) ◽

pp. 12057-12066 ◽

Author(s):

Neerav Kharche ◽

Mark S. Hybertsen ◽

James T. Muckerman

Keyword(s):

Electronic Properties ◽

Md Simulations ◽

Computational Investigation ◽

Aqueous Interfaces ◽

Structural And Electronic Properties

Snapshots of equilibrated aqueous interfaces of GaN(101̄0), ZnO(101̄0), GaN/ZnO(101̄0), and GaN/ZnO(12̄10) surfaces from DFT/MD simulations.

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Computational investigation on structural and electronic properties of various metal complexes of (2,2′;6′,2′,2″-terpyridine)-4-mercaptobenzoic acid ligand

Applied Surface Science ◽

10.1016/j.apsusc.2017.02.127 ◽

2017 ◽

Vol 418 ◽

pp. 275-279 ◽

Author(s):

T.K. Bijoy ◽

A. Palaniappan ◽

P. Murugan

Keyword(s):

Metal Complexes ◽

Electronic Properties ◽

Computational Investigation ◽

Acid Ligand ◽

Structural And Electronic Properties

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Exploring the Optical, Structural and Electronic Properties of a Two-Dimensional GaSe/C2N van der Waals Heterostructure As a Photovoltaic Cell: A Computational Investigation

Journal of Electronic Materials ◽

10.1007/s11664-020-08606-9 ◽

2020 ◽

Vol 50 (2) ◽

pp. 620-628

Author(s):

Seiso Emmanuel Tsoeu ◽

Francis Opoku ◽

Penny Poomani Govender

Keyword(s):

Electronic Properties ◽

Van Der Waals ◽

Photovoltaic Cell ◽

Two Dimensional ◽

Computational Investigation ◽

Van Der Waals Heterostructure ◽

Structural And Electronic Properties

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Photophysical properties and computational investigation on substituent effects on the structural and electronic properties of 3,6-di(thiophene-2-yl)-carbazole-based derivatives

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.07.031 ◽

2016 ◽

Vol 1125 ◽

pp. 532-539 ◽

Author(s):

Suwannee Sriyab ◽

Matthew Paul Gleeson ◽

Supa Hannongbua ◽

Songwut Suramitr

Keyword(s):

Electronic Properties ◽

Photophysical Properties ◽

Substituent Effects ◽

Computational Investigation ◽

Structural And Electronic Properties

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Effect of alkyl substituents in BODIPYs: a comparative DFT computational investigation

RSC Advances ◽

10.1039/c4ra12071j ◽

2015 ◽

Vol 5 (4) ◽

pp. 2706-2714 ◽

Author(s):

Sanjoy Mukherjee ◽

Pakkirisamy Thilagar

Keyword(s):

Electronic Properties ◽

Computational Investigation ◽

Alkyl Groups ◽

Structural And Electronic Properties

A detailed computational investigation encompassing the effects of alkyl groups on the structural and electronic properties of BODIPY dyes is presented.

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Structural and electronic properties of B2N3 planar nanostructure: A computational investigation

Chemical Physics Letters ◽

10.1016/j.cplett.2016.08.033 ◽

2016 ◽

Vol 660 ◽

pp. 244-249 ◽

Author(s):

Jiao Li ◽

Xinyu Fan ◽

Yanpei Wei ◽

Vei Wang ◽

Gang Chen

Keyword(s):

Electronic Properties ◽

Computational Investigation ◽

Structural And Electronic Properties

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Flexible structural and electronic properties of a pentagonal B2C monolayer via external strain: a computational investigation

Physical Chemistry Chemical Physics ◽

10.1039/c5cp03885e ◽

2015 ◽

Vol 17 (37) ◽

pp. 24151-24156 ◽

Author(s):

Fengyu Li ◽

Kaixiong Tu ◽

Haijun Zhang ◽

Zhongfang Chen

Keyword(s):

Electronic Properties ◽

Computational Investigation ◽

Structural And Electronic Properties ◽

External Strain

A pentagonal B2C monolayer shows flexible structural and electronic properties under external strain.

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Computational investigation of structural and electronic properties of cis and trans structures of fluvoxamine as a nano-drug

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2017.02.021 ◽

2017 ◽

Vol 1105 ◽

pp. 33-45 ◽

Author(s):

Samad Dadkhah ◽

Samaneh Bagheri Novir ◽

Ebrahim Balali

Keyword(s):

Electronic Properties ◽

Computational Investigation ◽

Structural And Electronic Properties ◽

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The dimensional and hydrogenating effect on the electronic properties of ZnSe nanomaterials: a computational investigation

Physical Chemistry Chemical Physics ◽

10.1039/c8cp04472d ◽

2018 ◽

Vol 20 (37) ◽

pp. 24453-24464 ◽

Author(s):

Xiaodong Lv ◽

Fengyu Li ◽

Jian Gong ◽

Zhongfang Chen

Keyword(s):

Electronic Properties ◽

First Principles ◽

Two Dimensional ◽

Computational Investigation ◽

One Dimensional ◽

First Principles Study ◽

Structural And Electronic Properties ◽

We performed a comprehensive first-principles study on the structural and electronic properties of ZnSe two-dimensional (2D) nanosheets and their derived one-dimensional (1D) nanoribbons (NRs) and nanotubes (NTs).

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A DFT STUDY ON THE STRUCTURAL AND ELECTRONIC PROPERTIES OF SMALL TOXIC GASES ON B- AND Al-DOPED C20 FULLERENE

Журнал структурной химии ◽

10.15372/jsc20170403 ◽

2017 ◽

Keyword(s):

Electronic Properties ◽

Dft Study ◽

Toxic Gases ◽

C20 Fullerene ◽

Structural And Electronic Properties

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Structural and electronic properties of nanocrystalline silicon thin film solar cells fabricated by hot wire and ECR-plasma CVD techniques

10.31274/rtd-180813-16736 ◽

2007 ◽

Author(s):

Kamal Kumar Muthukrishnan

Keyword(s):

Thin Film ◽

Solar Cells ◽

Electronic Properties ◽

Nanocrystalline Silicon ◽

Thin Film Solar Cells ◽

Hot Wire ◽

Silicon Thin Film ◽

Structural And Electronic Properties

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