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Wiley电子期刊(10)
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Elsevier电子期刊(484)
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ACS电子期刊(99)
在“
Elsevier电子期刊
”中,
命中:
484
条,耗时:0.1019533 秒
在所有数据库中总计命中:
701
条
1.
Non-Linear Taft Relationship applied to surface tensions of aliphatic acids: Inter-
molecular
hydrogen
bond
ing versus
intra
-
molecular
hydrogen
bond
ing
作者:
Sanjeev Rachuru
a
;
rachuru1sanjeev1@rediffmail.com
;
Jagannadham Vandanapu
b
;
jagannadham1950@yahoo.com
;
Adam A. Skelton
c
;
Skelton@ukzn.ac.za
关键词:
Taft equation
;
Inter-
molecular
hydrogen
bond
ing
;
Intra
-
molecular
hydrogen
bond
ing
刊名:Journal of
Molecular
Liquids
出版年:2016
2.
Structure based virtual screening identifies Pranlukast as a potential inhibitor against Plasmodium falciparum Adenosine Deaminase enzyme
作者:
Arun Bahadur Gurung
;
Atanu Bhattacharjee
;
atanubioinfo@gmail.com
关键词:
ADA
;
Adenosine Deaminase
;
MD
;
molecular
dynamics
;
DEG
;
Database of Essential Genes
;
ROF
;
Lipinski's rule of five
;
MW
;
molecular
weight
;
clogP
;
Octanol-water partition co-efficient
;
HBD
;
hydrogen
bond
donor
;
HBA
;
hydrogen
bond
acceptor
;
NVT
;
Number of particles
;
Volume and Temperature
;
NPT
;
Number of particles
;
Pressure and Temperature
;
RMSD
;
root mean square deviation
;
RMSF
;
root mean square fluctuation
;
Rg
;
radius of gyration
;
SASA
;
solvent accessible surface area
;
NHBs
;
number of
intra
-molecul
刊名:Gene Reports
出版年:2017
3.
Synthesis, X-ray crystallographic, spectroscopic and computational studies of aminothiazole derivatives
作者:
Muhammad Adeel
a
;
Ataualpa A.C. Braga
b
;
Muhammad Nawaz Tahir
c
;
Fazal Haq
a
;
Muhammad Khalid
d
;
khalid@iq.usp.br
;
Mohammad A. Halim
e
;
f
关键词:
Aminothiazole
;
Single crystal
;
Density functional theory
;
IR and Raman spectroscopy
;
Hydrogen
bond
ing
;
Non-linear optical material
刊名:Journal of
Molecular
Structure
出版年:2017
4.
Arpeggio: A Web Server for Calculating and Visualising Interatomic Interactions in Protein Structures
作者:
Harry C Jubb
1
;
§
;
;
hj4@sanger.ac.uk
;
harry.jubb@gmail.com
;
hj251@cam.ac.uk
;
Alicia P Higueruelo
1
;
Bernardo Ochoa-Montañ
;
o
1
;
Will R Pitt
2
;
David B Ascher
1
;
david.ascher@unimelb.edu.au
;
Tom L Blundell
1
;
tlb20@cam.ac.uk
关键词:
PDB
;
Protein Data Bank
;
SIFt
;
structural interaction fingerprint
刊名:Journal of
Molecular
Biology
出版年:2017
5.
Spectroscopic and structural studies of the first complex formed between salinomycin and organic amine
作者:
Michał Antoszczak
a
;
michant@amu.edu.pl
;
Jan Janczak
b
;
Bogumił Brzezinski
a
;
Adam Huczyński
a
关键词:
Salinomycin
;
Ionophores
;
Complexes
;
Crystal structure
;
FT-IR
;
X-ray
刊名:Journal of
Molecular
Structure
出版年:2017
6.
Structural analysis and investigation of
molecular
properties of Cefpodoxime acid, a third generation antibiotic
作者:
S. Suganthi
a
;
P. Balu
b
;
V. Sathyanarayanamoorthi
c
;
V. Kannappan
d
;
M.G. Mohamed Kamil
e
;
R. Kumar
e
;
kumss73@gmail.com" class="auth_mail" title="E-mail the corresponding author
关键词:
Cefpodoxime acid
;
FTIR & FT Raman
;
1H NMR
;
TD-DFT studies
;
NBO
;
Molecular
& thermodynamic properties
刊名:Journal of
Molecular
Structure
出版年:2016
7.
Molecular
dynamics and first-principles studies of structural change in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) in crystalline state under high pressure: Comparison of
hydrogen
bond
systems of TATB versus 1,3-diamino-2,4,6-trinitrobenzene (DATB)
作者:
Yuji Kohno
a
;
kohnoy@ynu.ac.jp" class="auth_mail" title="E-mail the corresponding author
;
Kazuki Mori
b
;
Reiko I. Hiyoshi
c
;
Osamu Takahashi
d
;
shu@hiroshima-u.ac.jp" class="auth_mail" title="E-mail the corresponding author
;
Kazuyoshi Ueda
e
关键词:
Molecular
dynamics
;
First-principles calculation
;
TATB
;
DATB
;
Hydrogen
bond
;
High pressure
刊名:Chemical Physics
出版年:2016
8.
Substituent effects on
hydrogen
bond
ing of aromatic amide-carboxylate
作者:
Ibrahim Sen
a
;
Hulya Kara
b
;
d
;
Akın Azizoglu
a
;
c
;
azizoglu@balikesir.edu.tr" class="auth_mail" title="E-mail the corresponding author
关键词:
Hydrogen
bond
ing
;
Crystal structure
;
Computational methods
;
DFT
刊名:Spectrochimica Acta Part A:
Molecular
and Bio
molecular
Spectroscopy
出版年:2016
9.
On the roles of close shell interactions in the structure of acyl-substituted hydrazones: An experimental and theoretical approach
作者:
Aamer Saeed
a
;
aamersaeed@yahoo.com" class="auth_mail" title="E-mail the corresponding author
;
M. Ifzan Arshad
a
;
Michael Bolte
b
;
Adolfo C. Fantoni
c
;
Zuly Y. Delgado Espinoza
d
;
Mauricio F. Erben
d
;
erben@quimica.unlp.edu.ar" class="auth_mail" title="E-mail the corresponding author
关键词:
Hydrazone
;
Crystal structure
;
FTIR spectroscopy
;
Raman spectroscopy
;
Hydrogen
bond
;
NBO
;
AIM topological analysis
刊名:Spectrochimica Acta Part A:
Molecular
and Bio
molecular
Spectroscopy
出版年:2016
10.
Binuclear CuLn complexes (Ln
III
= Gd, Tb, Dy) of alcohol-functionalized bicompartmental Schiff-base ligand.
Hydrogen
bond
ing and magnetic behaviors
作者:
Fatima Zohra Chiboub Fellah
a
;
b
;
c
;
cfatema@yahoo.fr" class="auth_mail" title="E-mail the corresponding author
;
Soumia Boulefred
d
;
Abdelghani Chiboub Fellah
d
;
Bahjat El Rez
b
;
c
;
Carine Duhayon
b
;
c
;
Jean-Pascal Sutter
b
;
c
;
sutter@lcc-toulouse.fr" class="auth_mail" title="E-mail the corresponding author
关键词:
Schiff-base complex
;
Lanthanide
;
3d&ndash
;
4f complex
;
SMM
;
Hydrogen
-
bond
ing
刊名:Inorganica Chimica Acta
出版年:2016
1
2
3
4
5
6
7
8
9
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