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在“
Elsevier电子期刊
”中,
命中:
8
条,耗时:0.0249884 秒
在所有数据库中总计命中:
4,688
条
1.
A DFT-assisted mechanism for evolution of the ammoxidation of 2-chlorotoluene (2-CLT) to 2-chlorobenzonitrile (2-CLBN) over alumina-supported V
2
O
5
catalyst prepared by a solution combustion method
作者:
Ritambhara Dwivedi
a
;
Prabhakar Sharma
a
;
Akrati Sisodiya
a
;
Manohar Singh Batra
b
;
Rajendra Prasad
a
;
rjndr.prsd3@gmail.com
关键词:
Ammoxidation
;
2-Chlorooluene(2-CLT)
;
2-Chlorobenzonitrile(2-CLBN)
;
Al2O3/V2O5
;
Density functional theory (DFT)
;
Gaussian
09W
刊名:Journal of Catalysis
出版年:2017
2.
Synthesis, spectroscopic characterization and DFT calculations on N-(Phenylsulfonyl)-l-asparagine (NPLAS): A potential nonlinear optical material
作者:
Nergin Gü
;
nay
a
;
Ö
;
mer Tamer
b
;
Dilek Kuzaliç
;
c
;
Davut Avcı
b
;
Yusuf Atalay
b
;
yatalay@sakarya.edu.tr" class="auth_mail" title="E-mail the corresponding author
关键词:
N-(Phenylsulfonyl)-l-asparagine
;
Nonlinear optics
;
DFT
;
FT-IR
;
NMR
;
NLO
;
HOMO-LUMO
刊名:Optik - International Journal for Light and Electron Optics
出版年:2016
3.
Exploration of the thermal decomposition of oxalates of copper and silver by experimental and computational methods
作者:
K. Sarada
;
K.R. Vijisha
;
K. Muraleedharan
;
kmuralika@gmail.com" class="auth_mail" title="E-mail the corresponding author
关键词:
Bond order
;
Bond length
;
Bond angle
;
Electron density topology
;
Thermal decomposition of copper and silver oxalates
刊名:Journal of Analytical and Applied Pyrolysis
出版年:2016
4.
Synthesis, spectroscopic and theoretical studies of ethyl (2E)-3-amino-2-({[(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)carbonyl]amino}carbonothioyl)but-2-enoate butanol solvate
作者:
陌rfan Koca
;
Yusuf Sert
;
Mehmet G眉m眉艧
;
陌brahim Kani
;
脟a臒r谋 脟谋rak
关键词:
Pyrazole
;
Pyrazole-3-carboxamide
;
HF
;
DFT
;
Vibrational study
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:24 January, 2014
5.
The biomolecule, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile: FT-IR, Laser-Raman spectra and DFT
作者:
Yusuf Sert
a
;
yusufsert1984@gmail.com" class="auth_mail
;
Ali A. El-Emam
b
;
Omar A. Al-Deeb
b
;
Abdulghafoor A. Al-Turkistani
b
;
Fatih Ucun
c
;
Ç
;
a臒r谋 Ç
;
谋rak
d
关键词:
FT-IR spectra
;
Laser-Raman spectra
;
Vibrational study
;
Pyrimidine-5-carbonitrile
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:21 May, 2014
6.
Use of vibrational spectroscopy to study 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione: A combined theoretical and experimental approach
作者:
Yusuf Sert
a
;
b
;
yusufsert1984@gmail.com" class="auth_mail
;
Ali A. El-Emam
c
;
Ebtehal S. Al-Abdullah
c
;
Abdul-Malek S. Al-Tamimi
d
;
Ç
;
a臒r谋 Ç
;
谋rak
e
;
Fatih Ucun
f
关键词:
FT-IR spectra
;
Laser-Raman spectra
;
Vibrational study
;
1
2 ;
4-Triazole
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:21 May, 2014
7.
Vibrational spectroscopic investigations, first hyperpolarizability, HOMO-LUMO and NMR analyzes of p-fluorobenzonitrile
作者:
M. Arivazhagan
a
;
jjmarivu@yahoo.co.in
;
R. Meenakshi
b
;
S. Prabhakaran
c
关键词:
NMR
;
MEP
;
UV&ndash
;
Vis
;
HOMO
;
LUMO
;
First hyperpolarizability
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2013
8.
Experimental and computational study on molecular structure, natural bond orbital and natural hybrid orbital analysis of non-linear optical material trans-3-(o-hydroxyphenyl-1-phenyl)-2-propen-1-one
作者:
V. Karunakaran
;
V. Balach
;
ran
关键词:
FT-IR spectra
;
FT-Raman spectra
;
2-Hydroxychalcone
;
First order hyperpolarizability
;
NBO
;
HOMO&ndash
;
LUMO
刊名:Journal of Molecular Structure
出版年:5 December, 2013
1
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