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在“
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108
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607
条
1.
Effect of spin polarization on the structural properties and bond hardness of Fe
x
B (
x
= 1, 2, 3) compounds first-principles study
作者:
AHMED GUEDDOUH
;
BACHIR BENTRIA
;
IBN KHALDOUN LEFKAIER…
关键词:
Iron boride
;
DFT
;
spin polarized
;
critical pressure
;
Mulliken
population
;
bond hardness.
刊名:Bulletin of Materials Science
出版年:2016
2.
Modeling the effects of Si-X (X = F, Cl) bonds on the chemical and electronic properties of Si-surface terminated porous 3C-SiC
作者:
M. Calvino
;
A. Trejo
;
M. C. Crisóstomo
;
M. I. Iturrios…
关键词:
Silicon carbide
;
Porous nanostructures
;
Density functional theory
;
Mulliken
population
analysis
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2016
3.
Theoretical study on electronic and optical properties of Zn-doped In0.25Ga0.75As photocathodes
作者:
Muchun Jin
;
Benkang Chang
;
Jing Guo
;
Hongchang Cheng
关键词:
First
;
principles
;
Zn doped
;
InGaAs photocathode
;
Photoemission
刊名:Optical Review
出版年:2016
4.
Catalytic cracking mechanisms of tar model compounds
作者:
Bo Chen 陈波
;
Zhang-ming Shi 时章明
;
Shao-jian Jiang 蒋绍坚
…
关键词:
Key wordsbiomass
;
tar model compounds
;
catalytic cracking
;
mechanisms
;
quantum chemistry
刊名:Journal of Central South University
出版年:2016
5.
A first-principle study on the phase transition, electronic structure, and mechanical properties of three-phase ZrTi
2
alloy under high pressure*
作者:
Xiao-Li Yuan
;
Mi-An Xue
;
Wen Chen
;
Tian-Qing An
关键词:
Solid State and Materials
刊名:The European Physical Journal B - Condensed Matter
出版年:2016
6.
DFT Studies on Interaction of H2S Gas with α-Fe2O3 Nanostructures
作者:
V. Nagarajan
;
R. Chandiramouli
关键词:
Iron oxide
;
Hydrogen sulfide
;
Nanostructure
;
Adsorption
;
HOMO–LUMO
;
Density of states
刊名:Journal of Inorganic and Organometallic Polymers and Materials
出版年:2016
7.
Theoretical investigation on the geometries and electronic properties of cesium–silicon CsSi n (n = 2᾿2) clusters
作者:
Chang-Geng Luo
;
Hua-Long Jiang
;
Gen-Quan Li
;
Shuai Zhang
;
Cheng Lu
关键词:
Cesium
;
doped Si n cluster
;
Density functional theory
;
Geometrical structures
;
Electronic properties
刊名:Structural Chemistry
出版年:2016
8.
Fluorescein Tri-Aldehyde Promotes the Selective Detection of Homocysteine
作者:
Aabha Barve
;
Mark Lowry
;
Jorge O. Escobedo…
关键词:
Homocysteine
;
Thiazinane
;
Thiazolidine
;
Fluorescein aldehydes
;
Fluorescence
刊名:Journal of Fluorescence
出版年:2016
9.
Effect of A Site and Oxygen Vacancies on the Structural and Electronic Properties of Lead-Free KTa0.5Nb0.5O3 Crystal
作者:
Wenlong Yang
;
Li Wang
;
Jiaqi Lin
;
Xiaokang Li…
刊名:Journal of Electronic Materials
出版年:2016
10.
Effect of pressure on structural, electronic, mechanical and optical properties of ruthenium diboride with oP12-type structure
作者:
S. Aydin
;
Y. O. Ciftci
;
Y. Mogulkoc
;
A. Tatar
刊名:Indian Journal of Physics
出版年:2016
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