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CNKI学位论文(1053)
知网期刊论文(710)
在“
Elsevier电子期刊
”中,
命中:
2,835
条,耗时:0.0109951 秒
在所有数据库中总计命中:
1,858
条
1.
Quantum mechanical and spectroscopic (FT-IR, FT-Raman,
1
H,
13
C NMR, UV-Vis) studies, NBO, NLO,
HOMO
,
LUMO
and Fukui function analysis of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione by DFT studies
作者:
Manju Pandey
a
;
S. Muthu
b
;
N.M. Nanje Gowda
a
;
nanjegowda.nm@christuniversity.in
关键词:
DFT
;
FTIR
;
FT-Raman
;
1H and 13C NMR
;
UV-Vis
;
Fukui function
刊名:Journal of Molecular Structure
出版年:2017
2.
Combined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl)acrylic acid through AIM, NBO,FT-IR, FT-Raman, UV and
HOMO
-
LUMO
analyses, and molecular docking
作者:
N. Issaoui
a
;
issaoui_noureddine@yahoo.fr
;
H. Ghalla
a
;
F. Bardak
b
;
M. Karabacak
c
;
N. Aouled Dlala
a
;
H.T. Flakus
d
;
B. Oujia
a
;
e
关键词:
H-bond
;
Vibrational analysis
;
AIM
;
NBO
;
Molecular docking
刊名:Journal of Molecular Structure
出版年:2017
3.
Spectroscopic (FT-IR, FT-Raman, UV,
1
H and
13
C NMR) profiling and computational studies on methyl 5-methoxy-1H-indole-2-carboxylate: A potential precursor to biologically active molecules
作者:
Maha S. Almutairi
a
;
S. Xavier
b
;
c
;
M. Sathish
b
;
d
;
Hazem A. Ghabbour
a
;
e
;
S. Sebastian
b
;
S. Periandy
f
;
Reem I. Al-Wabli
a
;
Mohamed I. Attia
a
;
g
;
关键词:
5-Methoxyindole
;
FT-IR
;
FT-Raman
;
HOMO
-
LUMO
;
NLO
刊名:Journal of Molecular Structure
出版年:2017
4.
Single crystal, vibrational and computational studies of Theophylline (a bronchodilator drug) and its chloride salt
作者:
L. Mary Novena
a
;
S. Suresh Kumar
a
;
S. Athimoolam
a
;
athi81s@yahoo.co.in
;
K. Saminathan
b
;
B. Sridhar
c
关键词:
Theophylline
;
Hydrogen bond
;
Mulliken charge
;
HOMO
-
LUMO
;
Electron density analysis
刊名:Journal of Molecular Structure
出版年:2017
5.
Modeling of the inclusive complexation of natural drug trans 3,5,3′,4′-tetrahydroxystilbene with β-cyclodextrin
作者:
Hanane Messiad
a
;
b
;
messiad_h@yahoo.fr
;
Tarek Yousfi
a
;
c
;
Rayenne Djemil
d
;
Habiba Amira-Guebailia
a
;
amira_h_g@yahoo.co.uk
关键词:
Cyclodextrin
;
Piceatannol
;
PM3
;
HOMO
;
LUMO
;
Molecular modeling
刊名:Comptes Rendus Chimie
出版年:2017
6.
Synthesis, structure, spectral properties and DFT quantum chemical calculations of 4-aminoazobenzene dyes. Effect of intramolecular hydrogen bonding on photoisomerization
作者:
Anton Georgiev
a
;
antonchem@abv.bg
;
Emil Bubev
a
;
Deyan Dimov
b
;
Denitsa Yancheva
c
;
Ivaylo Zhivkov
b
;
d
;
Jozef Krajčovič
d
;
Martin Vala
d
;
Martin Weiter
d
;
Maria Machkova
a
关键词:
4-aminoazobenzene dyes
;
DFT quantum chemical calculations
;
HOMO
and
LUMO
energy levels
;
Solvatochromism
;
Photoisomerization
;
UV-VIS spectroscopy
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2017
7.
Molecular interaction forces in acetone + ethanol binary liquid solutions: FTIR and theoretical studies
作者:
Deepali L. Jadhav
a
;
N.K. Karthick
a
;
P.P. Kannan
a
;
R. Shanmugam
b
;
A. Elangovan
b
;
G. Arivazhagan
a
;
arivuganesh@gmail.com
关键词:
HOMO
;
LUMO
;
Blue shifted H-bonds
;
Second order perturbation energy
;
Interaction energy
刊名:Journal of Molecular Structure
出版年:2017
8.
Spectroscopic investigation, vibrational assignments,
HOMO
-
LUMO
, NBO, MEP analysis and molecular docking studies of oxoaporphine alkaloid liriodenine
作者:
Renyer A. Costa
a
;
renyer.costa@gmail.com
;
Priscilla Olliveira Pitt
a
;
Maria Lucia B. Pinheiro
a
;
Kelson M.T. Oliveira
a
;
kelsonmota@ufam.edu.br
;
Kahlil Schwanka Salomé
;
b
;
Andersson Barison
b
;
Emmanoel Vilaç
;
a Costa
a
关键词:
Aporphine alkaloid
;
DFT
;
Molecular docking
;
FT-IR
;
UV-VIS
;
Hyperpolarizabily
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2017
9.
Proliferating miller indices of C
20
fullerene device under DFT-NEGF regime
作者:
Milanpreet Kaur
;
mkb1313@yahoo.com
;
Ravinder Singh Sawhney
sawhney_gndu@hotmail.com
;
Derick Engles
englesderick@gmail.com
关键词:
Density Functional Theory (DFT)
;
C20 fullerene
;
Non-Equilibrium Green&rsquo
;
s Function (NEGF)
;
HOMO
-
LUMO
gap (HLG)
刊名:Journal of Molecular Graphics and Modelling
出版年:2017
10.
Computational, spectral and structural studies of a new non linear optical crystal: 2-hydroxy pyridinium 3,5-dinitrobenzoate
作者:
K. Sathya
;
P. Dhamodharan
;
M. Dhandapani
;
srmvdhandapani@gmail.com
关键词:
Spectroscopic studies
;
Single crystal XRD
;
HOMO
-
LUMO
;
NBO analysis
;
Hirshfeld surface
刊名:Journal of Molecular Structure
出版年:2017
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