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CNKI期刊论文0611(6)
在“
SpringerLink电子期刊
”中,
命中:
3,014
条,耗时:0.0380091 秒
在所有数据库中总计命中:
8,021
条
1.
Conformational analyses for alanine oligomer during hydration by
quantum
chemical
calculation (QCC)
作者:
Minoru Kobayashi
;
Jae Ho Sim
;
Hisaya Sato
关键词:
Peptide
;
Hydration
;
Alanine
;
Conformation
;
Oligomer
;
Quantum
chemical
calculation
刊名:Polymer Bulletin
出版年:2017
2.
Hypercoordinated carbon in C-doped boron fullerenes: a
quantum
chemical
study
作者:
Tatyana N. Gribanova
;
Ruslan M. Minyaev
;
Vladimir I. Minkin
关键词:
Boron fullerenes
;
Doped fullerenes
;
Hypercoordinated carbon
;
Charge
;
shift bonding
;
Endohedral metallocomplexes
;
Quantum
chemical
calculations
刊名:Structural Chemistry
出版年:2017
3.
In situ surface-enhanced Raman spectroscopy effect in zeolite due to Ag
2
Se
quantum
dots
作者:
C. E. Martinez-Nuñez
;
M. Cortez-Valadez…
关键词:
SERS in zeolite
;
Chemical
;
enhancement mechanism in
quantum
dots
;
DFT SERS
calculations
刊名:Journal of Nanoparticle Research
出版年:2017
4.
Network-Forming Nanoclusters in Binary As–S/Se Glasses: From Ab Initio
Quantum
Chemical
Modeling to Experimental Evidences
作者:
M. Hyla
关键词:
Chalcogenide glasses
;
Nanocluster
;
Reversibility window
;
Ab initio calculation
刊名:Nanoscale Research Letters
出版年:2017
5.
Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivatives
作者:
Y. J. Qi
;
H. N. Lu
;
Y. M. Zhao
;
N. Z. Jin
关键词:α ;
glucosidase
;
Carboxyalkyl derivatives
;
Charge density distribution
;
Molecular docking
;
Quantum
chemical
calculations
刊名:Journal of Molecular Modeling
出版年:2017
6.
Molecular simulation of liquid crystal sensor based on competitive inclusion effect
作者:
Qing-Yu Liu
;
Fang Zuo
;
Yuan-Yuan Chong…
关键词:
Liquid crystal materials
β ;
Cyclodextrin inclusion complexes
;
Quantum
mechanical
calculations
;
Penetration potential energy surface (PPES)
;
Competitive host
;
guest interaction (CHGI)
刊名:Journal of Inclusion Phenomena and Macrocyclic Chemistry
出版年:2017
7.
Peculiarities of magnetic exchange in bi- and tetranuclear copper(II) complexes with organic ligands based on 1,3-diaminopropan-2-ol
作者:
V. V. Lukov
;
I. N. Shcherbakov…
关键词:
magnetochemistry
;
exchange
;
bound complexes
;
quantum
;
chemical
calculations
;
exchange parameters
;
magnetostructural relationships
;
hydrazones
;
azomethines
;
molecular magnetics
刊名:Russian Journal of Coordination Chemistry
出版年:2017
8.
New copper(II) coordination compounds with 1,3-bis(5-(pyridin-2-yl)-1,2,4-triazol-3-yl)propane
作者:
A. N. Gusev
;
V. F. Shul’gin
;
I. N. Shcherbakov…
关键词:124 ;
triazoles
;
copper(II)
;
binuclear complexes
X ;
ray diffraction
;
exchange interaction
;
quantum
chemical
calculations
;
broken symmetry approach
刊名:Russian Journal of Coordination Chemistry
出版年:2017
9.
Structure of alcohol cluster ions in the gas phase, according to spectrometry and ab initio
calculations
作者:
A. V. Krisilov
;
E. V. Lantsuzskaya
;
A. M. Levina
关键词:
ionic structure
;
ab initio computation
;
alcohols
;
clusters
;
ion mobility spectrometry
;
scattering cross section
刊名:Russian Journal of Physical Chemistry A
出版年:2017
10.
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
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