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中国地质文献-英文(17)
SpringerLink电子期刊(13047)
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在“
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”中,
命中:
13,047
条,耗时:0.0739933 秒
在所有数据库中总计命中:
62,786
条
1.
Metadynamics combined with auxiliary density
functional
and density
functional
tight-binding methods: alanine dipeptide as a case study
作者:
Jerome Cuny
;
Kseniia Korchagina
;
Chemseddine Menakbi…
关键词:
Metadynamics
;
Auxiliary density
functional
theory
;
Tight
;
binding density
functional
theory
;
Free energy surface
;
Alanine dipeptide
刊名:Journal of Molecular Modeling
出版年:2017
2.
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
3.
Adsorptive interaction of
90
Y and
90
Sr with diglycolamide based resin: a density
functional
theory
作者:
Swastika Gogoi
;
Monali Dutta Saikia
关键词:
Adsorption
;
Density
functional
theory
;
Metal ions
;
Rare earth elements
刊名:Journal of Radioanalytical and Nuclear Chemistry
出版年:2017
4.
A computational study of the electronic structure and the chemical activity of curcumin and some novel curcuminoids by density
functional
theory
作者:
Masoumeh Ighaei Bonab
;
Jaber Jahanbin Sardroodi…
关键词:
Electronic structure
;
Tautomerism
;
Curcumin
;
Density
functional
theory
;
Hardness
;
Softness
刊名:Journal of the Iranian Chemical Society
出版年:2017
5.
On the Generalization of Reissner Plate
Theory
to Laminated Plates, Part I: Theory
作者:
Arthur Lebée
;
Karam Sab
关键词:
Thick plate
theory
;
Higher
;
order models
;
Laminated plates
;
Functional
ly graded plates
;
Sandwich panels
刊名:Journal of Elasticity
出版年:2017
6.
Quantifying traditional Chinese medicine patterns using modern test
theory
: an example of
functional
constipation
作者:
Minxue Shen
;
Yuanwu Cui
;
Ming Hu
;
Linyong Xu
关键词:
Multidimensional item response
theory
;
Scale validation
;
Traditional Chinese medicine
;
Functional
constipation
刊名:BMC Complementary and Alternative Medicine
出版年:2017
7.
Large deflection analysis of
functional
ly graded circular microplates with modified couple stress effect
作者:
Yong-Gang Wang
;
Hui-Fang Song
;
Wen-Hui Lin…
关键词:
Functional
ly graded materials
;
Circular microplate
;
Small scale effect
;
Modified couple stress
theory
;
Axisymmetric large deformation
;
Von Kármán nonlinear
theory
刊名:Journal of the Brazilian Society of Mechanical Sciences and Engineering
出版年:2017
8.
Electrophilic activation of CO
2
in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the Molecular Electron Density
Theory
作者:
Luis R. Domingo
;
Mar Ríos-Gutiérrez
;
Eduardo Chamorro…
关键词:
Carbenoid intermediate
;
C–C bond formation
;
Molecular electron density
theory
;
Density
functional
theory
calculations
;
Electrophilic activation of CO2
刊名:Theoretical Chemistry Accounts:
Theory
, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2017
9.
Self-Consistent Hybrid
Functional
Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors
作者:
Daniel Fritsch
;
Benjamin J. Morgan
;
Aron Walsh
关键词:
Density
functional
theory
;
Hybrid
functional
s
;
Semiconducting oxides
;
Dielectric functions
刊名:Nanoscale Research Letters
出版年:2017
10.
A density
functional
theory
investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands
作者:
Daniel Garcez S. Quattrociocchi…
关键词:
Ca2+ cation
;
Chelate effect
;
Inorganic scaling
;
Bidentate carbonyl ligands
;
Ionophore
;
Density
functional
theory
(DFT)
;
Energy decomposition analysis
刊名:Journal of Molecular Modeling
出版年:2017
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