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CNKI期刊论文0611(62)
在“
Elsevier电子期刊
”中,
命中:
5,990
条,耗时:小于0.01 秒
在所有数据库中总计命中:
7,797
条
1.
Error assessment in molecular dynamics trajectories using computed NMR
chemical
shifts
作者:
David R. Koes
;
John K. Vries
;
vriesjk@pitt.edu
关键词:
Molecular dynamics
;
Chemical
shift
;
Peptide bonds
;
Force fields
刊名:Computational and Theoretical Chemistry
出版年:2017
2.
The effects of nonmetal dopants on the electronic, optical and
chemical
performances of monolayer g-C
3
N
4
by first-principles study
作者:
S. Lu
a
;
C. Li
a
;
canli1983@gmail.com" class="auth_mail" title="E-mail the corresponding author
;
H.H. Li
a
;
Y.F. Zhao
a
;
Y.Y. Gong
a
;
L.Y. Niu
a
;
X.J. Liu
a
;
T. Wang
b
关键词:
Nonmetal doping
;
Monolayer g&ndash
;
C3N4
;
Chemical
bond relaxation
;
Electronic structure and photocatalytic ability
刊名:Applied Surface Science
出版年:2017
3.
Analysis of the
chemical
composition of ultrafine particles from two domestic solid biomass fired room heaters under simulated real-world use
作者:
Senem Ozgen
a
;
senem.ozgen@polimi.it
;
Silvia Becagli
b
;
Vera Bernardoni
c
;
Stefano Caserini
a
;
Donatella Caruso
f
;
Lorenza Corbella
d
;
Manuela Dell'Acqua
c
;
Paola Fermo
d
;
Raquel Gonzalez
d
;
Giovanni Lonati
a
;
Stefano Signorini
e
;
Ruggero Tardivo
a
;
Elisa Tosi
a
;
Gianluigi Valli
c
;
Roberta Vecchi
c
;
Marina Marinovich
f
关键词:
Ultrafine particle emission
;
Chemical
composition
;
Small scale application
;
Stove
;
Wood pellet
;
Wood
刊名:Atmospheric Environment
出版年:2017
4.
First principle study on water protons interacted with gadolinium oxide and gold nanocluster
作者:
Xiuli Xia
;
Chaorui Li
;
Wenyong Hu
;
Yuanzhi Shao
;
stssyz@mail.sysu.edu.cn
关键词:
Water protons
;
Hyperfine coupling
;
Chemical
shift
刊名:
Chemical
Physics Letters
出版年:2017
5.
NMR characterization of methylcellulose:
Chemical
shift assignment and mole fraction of monomers in the polymer chains
作者:
Hiroyuki Kono
a
;
kono@tomakomai-ct.ac.jp
;
Sayaka Fujita
a
;
Kenji Tajima
b
关键词:
AGUs
;
anhydroglucose units
;
CA
;
cellulose acetate
;
CMC
;
carboxymethylcellulose
;
DS
;
degrees of substitution
;
HMBC
;
heteronuclear multiple bond correlation
;
HSQC
;
heteronuclear single quantum coherence
;
MC
;
methylcellulose
;
TOCSY
;
total correlation spectroscopy
刊名:Carbohydrate Polymers
出版年:2017
6.
Magnesium bicarbonate and carbonate interactions in aqueous solutions: An infrared spectroscopic and quantum
chemical
study
作者:
Andri Stefá
;
nsson
a
;
as@hi.is
;
Kono H. Lemke
b
;
Pascale Bé
;
né
;
zeth
c
;
Jacques Schott
c
关键词:
Infrared spectroscopy
;
Density functional calculations
;
Aqueous carbon speciation
;
Ion pair
刊名:Geochimica et Cosmochimica Acta
出版年:2017
7.
Synthesis, crystal structure analysis, spectral (NMR, FT-IR, FT-Raman and UV-Vis) investigations, molecular docking studies, antimicrobial studies and quantum
chemical
calculations of a novel 4-chloro-8-methoxyquinoline-2(1H)-one: An effective antimicrobial agent and an inhibition of DNA gyrase and lanosterol-14α-demethylase enzymes
作者:
S. Murugavel
a
;
smurugavel27@gmail.com
;
S. Sundramoorthy
b
;
D. Lakshmanan
c
;
R. Subashini
d
;
P. Pavan Kumar
e
关键词:
4-chloro-8-methoxyquinoline-2(1H)-one
;
XRD
;
Spectral
;
DFT
;
Antimicrobial activity
;
Molecular docking
刊名:Journal of Molecular Structure
出版年:2017
8.
The effects of flow multiplicity on GaN deposition in a rotating disk CVD reactor
作者:
P.A. Gkinis
;
I.G. Aviziotis
;
E.D. Koronaki
;
ekor@mail.ntua.gr
;
G.P. Gakis
;
A.G. Boudouvis
关键词:
A1. Mass transfer
;
A1. Nonlinearity
;
A1. Arrhenius plot
;
A3. Metalorganic
chemical
vapor deposition
;
A3. Film uniformity
;
B1. Gallium nitride
刊名:Journal of Crystal Growth
出版年:2017
9.
Synthesis and characterization of Mn
2+
doped CdOZn
3
(PO
4
)
2
nanocomposites
作者:
Y. Naga Bhaskararao
;
K. Satyavathi
;
M. Subba Rao
;
Sandhya Cole
;
sandhya.cole@gmail.com
关键词:
CdOZn3(PO4)2 nanocomposite
;
Chemical
precipitation method
;
Monoclinic
;
Electron Paramagnetic Resonance
;
UV&ndash
;
visible spectrophotometer
;
Photoluminescence
刊名:Journal of Molecular Structure
出版年:2017
10.
Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides
作者:
Neboj&scaron
;
a R. Banjac
a
;
Bojan Đ. Božić
b
;
bbozic@tmf.bg.ac.rs
;
Jelena M. Mirković
b
;
Vesna D. Vitnik
c
;
Željko J. Vitnik
c
;
Nata&scaron
;
a V. Valentić
b
;
Gordana S. U&scaron
;
ćumlić
b
关键词:
Succinimide
;
Absorption spectra
;
Solvent effect
;
Substituent effect
;
Quantum
chemical
calculation
刊名:Journal of Molecular Structure
出版年:2017
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