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知网期刊论文(2855)
在“
SpringerLink电子期刊
”中,
命中:
929
条,耗时:0.0439788 秒
在所有数据库中总计命中:
8,277
条
1.
Synthesis, spectroscopic, dielectric, molecular docking and
DFT
studies
of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2
H
-chromen-2-one: an anticancer agent
作者:
T. Beena
;
L. Sudha
;
A. Nataraj
;
V. Balachandran
;
D. Kannan…
关键词:
Chromen
;
DFT
;
Dielectric
studies
;
Molecular docking
;
Anti
;
cancer activity
刊名:Chemistry Central Journal
出版年:2017
2.
Interactions of amino acids with aluminum octacarboxyphthalocyanine hydroxide. Experimental and
DFT
studies
作者:
Marta Kliber-Jasik
;
Małgorzata A. Broda
;
Anna Maroń…
关键词:
Aluminum octacarboxyphthalocyanine hydroxide
;
Amino acid
;
Protein
;
Photodynamic therapy
;
DFT
calculations
;
TD
;
DFT
spectra
刊名:Journal of Molecular Modeling
出版年:2017
3.
[Cu(H
2
O)
n
]
2+
(
n
= 1–6) complexes in solution phase: a
DFT
hierarchical study
作者:
Emir A. Galván-García
;
Esther Agacino-Valdés…
关键词:
Cu2+–water complexes
;
Cu2+ hydration
;
DFT
solvent effects
;
Transition metal in water
刊名:Theoretical Chemistry Accounts
出版年:2017
4.
Structural, intramolecular hydrogen bonding and vibrational
studies
on 3-amino-4-methoxy benzamide using density functional theory
作者:
G SUBHAPRIYA
;
S KALYANARAMAN
;
S GANDHIMATHI…
关键词:
Amino methoxy benzamide
;
DFT
;
vibrational analysis
;
intramolecular hydrogen bonding.
刊名:Journal of Chemical Sciences
出版年:2017
5.
Spectroscopic, thermal, non-isothermal decomposition kinetics and quantum chemical computational
studies
of Ni(II)- and Cu(II)-Schiff base complexes
作者:
Brajendra S. Kusmariya
;
Anjali Tiwari…
关键词:
Schiff base
;
metal complexes
;
Thermal
studies
;
Non
;
isothermal kinetic parameters
;
Raman frequencies
;
DFT
刊名:Research on Chemical Intermediates
出版年:2017
6.
Theoretical investigation of congener-specific soil sorption of polychlorinated biphenyls by
DFT
computation and potent QSAR analyses
作者:
Mengrong Zhu
;
Chenggang Gu
;
Yinwen Cheng
;
Xuehai Ju…
关键词:
Congener specificity
;
DFT
;
PCBs
;
QSARs
;
Soil sorption
刊名:Journal of Soils and Sediments
出版年:2017
7.
Formation of intermediate band and low recombination rate in ZnO-BiVO
4
heterostructured photocatalyst: Investigation based on experimental and theoretical
studies
作者:
Sonal Singh
;
Rishabh Sharma
;
Girdhar Joshi…
关键词:
Zinc Oxide
;
Monoclinic
;
bismuth Vanadate
;
Intermediate Band
;
DFT
;
Time Resolved PL
刊名:Korean Journal of Chemical Engineering
出版年:2017
8.
Modelling, structural, thermal, optical and vibrational
studies
of a new organic–inorganic hybrid material (C
5
H
16
N
2
)Cd
1.5
Cl
5
作者:
MELEK HAJJI
;
CHIRAZ KOURAICHI
;
TAHA GUERFEL
关键词:
Crystal structure
;
vibrational spectroscopy
;
DFT
calculations
;
thermal analysis (TG–DTA)
刊名:Bulletin of Materials Science
出版年:2017
9.
Vibrational investigations of guanine, thioguanine and their singly charged cations and anions
作者:
R. Singh
;
R. A. Yadav
关键词:
Guanine
;
Thioguanine and their cations and anions
;
DFT
studies
;
PEDs
;
HOMO–LUMO and MEP
刊名:Indian Journal of Physics
出版年:2017
10.
Synthesis and theoretical
studies
on nitrogen-rich salts of bis[4-nitraminofurazanyl-3-azoxy]azofurazan (ADNAAF)
作者:
Chunmei Zheng
;
Yuting Chu
;
Liwen Xu
;
Wu Lei
;
Fengyun Wang…
关键词:
ADNAAF
;
Detonation properties
;
DFT
;
Enthalpy of formation
;
Nitrogen
;
rich salts
刊名:Journal of Molecular Modeling
出版年:2017
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