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CNKI期刊论文0611(55)
在“
SpringerLink电子期刊
”中,
命中:
2,690
条,耗时:0.0350191 秒
在所有数据库中总计命中:
33,710
条
1.
Evaluating frontier orbital energy and HOMO/LUMO
gap
with descriptors from density
functional
reactivity theory
作者:
Ying Huang
;
Chunying Rong
;
Ruiqin Zhang
;
Shubin Liu
关键词:
Shannon entropy
;
Fisher information
;
Frontier orbitals
;
HOMO/LUMO
gap
;
Density
functional
reactivity theory
刊名:Journal of Molecular Modeling
出版年:2017
2.
Optimally tuned
functional
s improving the description of optical and electronic properties of the phthalocyanine molecule
作者:
Tamires Lima Pereira
;
Luciano Almeida Leal…
关键词:
DFT
;
UV
;
Vis
;
Phthalocyanine molecule
;
Optical
gap
;
Excited states
;
Oscillator strength
刊名:Journal of Molecular Modeling
出版年:2017
3.
Lagrange multipliers, (exact) regularization and error bounds for monotone variational inequalities
作者:
C. Charitha
;
Joydeep Dutta
;
D. Russell Luke
关键词:
Variational inequality
;
Exact regularization
;
Error bound
;
Gap
functional
;
Dual
gap
functional
D ;
gap
function
;
Weak sharp solutions
刊名:Mathematical Programming
出版年:2017
4.
Transapical Coaptation Plate for
Functional
Mitral Regurgitation: An
In Vitro
Study
作者:
Zhaoming He
;
Kailiang Zhang
;
Teng Jing
;
Yong Wang
关键词:
Mitral valve plug
;
Tissue mechanics
;
Functional
mitral regurgitation
;
Coaptation mechanics
刊名:Annals of Biomedical Engineering
出版年:2017
5.
The effect of body postures on the distribution of air
gap
thickness and contact area
作者:
Emel Mert
;
Agnes Psikuta
;
Marie-Ange Bueno…
关键词:
Air
gap
thickness
;
Contact area
;
Heat transfer in clothing
;
Body posture
刊名:International Journal of Biometeorology
出版年:2017
6.
Two-
Gap
Superconductivity in Niobium Carbide-Coated Single-Walled Carbon Nanotubes: A First-Principles Study
作者:
Deepa Sharma
;
Neena Jaggi
关键词:
Superconductivity
;
Proximity effect
;
SWCNT
;
Niobium carbide
;
Density
functional
theory
;
CASTEP
;
Material studio
刊名:Journal of Superconductivity and Novel Magnetism
出版年:2017
7.
Density
functional
theory study of interactions between carbon monoxide and iron tetraaza macrocyclic complexes, FeTXTAA (X = −Cl, −OH, −OCH
3
, −NH
2
, and –NO
2
)
作者:
Isaias de Matos Mourão Neto
;
Adilson Luís Pereira Silva…
关键词:
Iron complexes
;
Carbon monoxide
;
Density
functional
theory
;
Back bonding
刊名:Journal of Molecular Modeling
出版年:2017
8.
Rare Earth Interstitials in Ge: A Hybrid Density
Functional
Theory Study
作者:
E. Igumbor
;
R. C. Andrew
;
W. E. Meyer
关键词:
Defect
;
rare earth
;
formation energy
;
charge state
刊名:Journal of Electronic Materials
出版年:2017
9.
Evaluating Minnesota 2006 density
functional
s against some challenging problems in DFT
作者:
Ali Ebadi
;
Maziar Noei
关键词:
DFT
;
Challenging problems
;
Self
;
interaction
;
HF exchange
;
M06
刊名:Journal of Molecular Modeling
出版年:2017
10.
Thermoelectric and mechanical properties of
gap
less Zr
2
MnAl compound
作者:
Saleem Yousuf
;
Dinesh C. Gupta
关键词:
Elastic properties
;
Heusler alloy
;
Electronic structure
;
High spin
;
polarization
;
Transport properties
刊名:Indian Journal of Physics
出版年:2017
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