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在“
SpringerLink电子期刊
”中,
命中:
7,387
条,耗时:0.0849781 秒
在所有数据库中总计命中:
30,008
条
1.
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
2.
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
3.
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
4.
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
5.
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
6.
Structural, Electronic and Dynamical Properties of Curium Monopnictides:
Density
Functional
Calculations
作者:
Basant Roondhe
;
Deepak Upadhyay
;
Narayan Som…
关键词:
Density
functional
theory
;
structural and electronic properties
;
phonon dispersion curve
;
thermodynamical properties
刊名:Journal of Electronic Materials
出版年:2017
7.
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
8.
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
9.
Density
function
theory
study of electronic, optical and thermodynamic properties of CaN
2
, SrN
2
and BaN
2
作者:
Shitao Xu 徐士涛
;
Liqin Zhang 张丽琴
;
Yan Cheng
关键词:
Key words
density
functional
theory
;
alkaline earth diazenides
;
electronic structure
;
thermodynamic properties
;
optical properties
;
pH
刊名:Journal of Wuhan University of Technology-Mater. Sci. Ed.
出版年:2017
10.
Conformational, IR, NMR, and EPR analysis of ifosfamide by
density
functional
theory
calculation
作者:
Yunus Emre Osmanoğlu
;
Ahmet Tokatlı…
关键词:
Ifosfamide
;
IR spectroscopy
;
EPR spectroscopy
;
NMR spectroscopy
;
Density
functional
theory
刊名:Monatshefte für Chemie - Chemical Monthly
出版年:2017
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