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在“
Elsevier电子期刊
”中,
命中:
3,668
条,耗时:0.1089813 秒
在所有数据库中总计命中:
16,456
条
1.
Cyclization of β-hydroxyalkylphosphine oxides - Mechanism elucidation using experimental and
DFT
methods
作者:
Katarzyna Włodarczyk
a
;
Piotr Borowski
b
;
Mateusz Drach
c
;
Marek Stankevič
a
;
marek.stankevic@poczta.umcs.lublin.pl
关键词:
β-Hydroxyalkylphosphine oxides
;
Phosphoric acid
;
Cyclization
;
Mechanism
;
DFT
刊名:Tetrahedron
出版年:2017
2.
Study of vibrational spectra and hydrogen bonding network in dimeric and tetrameric model of ampicillin using
DFT
and AIM approach
作者:
Anuradha Shukla
;
Eram Khan
;
Poonam Tandon
;
poonam_tandon@yahoo.co.uk
;
Kirti Sinha
关键词:
Ampicillin
;
DFT
methods
;
NBO analysis
;
Hydrogen bonding
;
Chemical reactivity
;
Spectral analysis
刊名:Journal of Molecular Structure
出版年:2017
3.
Synthesis, crystal structures, EPR and
DFT
studies of first row transition metal complexes of lignin model compound ethylvanillin
作者:
Ashok Sasmal
a
;
Eugenio Garribba
b
;
Valeria Ugone
b
;
Corrado Rizzoli
c
;
Samiran Mitra
a
;
d
;
samiranju92@gmail.com
关键词:
Transition metals
;
EPR
;
DFT
;
O-ligands
;
Coordination complex
刊名:Polyhedron
出版年:2017
4.
An investigation by
DFT
of the electronic structure and magnetic properties of a novel μ-oxo-iron(III) complex with the 1,10-phenathroline ligand
作者:
W. Selmi
a
;
selmiwafa88@gmail.com
;
J. Abdelhak
a
;
M. Marchivie
b
;
c
;
G. Chastanet
b
;
c
;
M.F. Zid
a
关键词:
Crystal structure
;
Oxo-bridged diiron
;
Rietveld refinement
;
Magnetic properties
;
DFT
刊名:Polyhedron
出版年:2017
5.
Study of the thermal stability of studtite by in situ Raman spectroscopy and
DFT
calculations
作者:
Francisco Colmenero
a
;
francisco.colmenero@iem.cfmac.csic.es
;
Laura J. Bonales
b
;
Joaquí
;
n Cobos
b
;
Vicente Timó
;
n
a
关键词:
Spent fuel
;
Studtite
;
Raman spectroscopy
;
DFT
;
Structure thermal stability
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2017
6.
Normal mode and experimental analysis of TNT Raman spectrum
作者:
Yuemin Liu
a
;
liu@me.msstate.edu
;
Richard Perkins
a
;
Yucheng Liu
c
;
Nianfeng Tzeng
b
关键词:
TNT
;
Explosives
;
Raman spectrum
;
Raman shift
;
Normal mode
;
Hybrid
DFT
methods
刊名:Journal of Molecular Structure
出版年:2017
7.
Comparison of different hybrid
DFT
methods
on structural, spectroscopic, electronic and NLO parameters for a potential NLO material
作者:
Sü
;
meyye Altü
;
rk
;
Davut Avcı
;
davci@sakarya.edu.tr
;
Ö
;
mer Tamer
;
Yusuf Atalay
关键词:
4-Aminopyridinium monophthalate
;
Vibrational frequencies
;
UV&ndash
;
vis absorption and fluorescence emission wavelengths
;
FMO energies
;
NLO
;
TD/
DFT
levels
刊名:Computational and Theoretical Chemistry
出版年:2017
8.
Novel butyrylcholinesterase inhibitors through pharmacophore modeling, virtual screening and
DFT
-based approaches along-with design of bioisosterism-based analogues
作者:
Dhrubajyoti Gogoi
a
;
Amrita Kashyap Chaliha
b
;
Diganta Sarma
c
;
Bibhuti Bhusan Kakoti
a
;
Alak Kumar Buragohain
b
;
alakkrburagohain@gmail.com
;
alak@dibru.ac.in
关键词:
Butyrylcholinesterase (BChE)
;
Pharmacophore modeling
;
Molecular docking
;
ADMET
;
DFT
刊名:Biomedicine & Pharmacotherapy
出版年:2017
9.
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
10.
Nitrite-bonded nickel(II) complex of N-cyclohexyl-N-(2-pyridinylmethyl)amine; Synthesis, spectroscopic characterization, X-ray structure and
DFT
calculations
作者:
Hamid Golchoubian
;
h.golchobian@umz.ac.ir
;
Shahnaz Khosravi Kocheksaraee
;
Golasa Moayyedi
;
g.moayyedi@gmail.com
关键词:
Nickel(II)
;
DFT
study
;
Linkage isomer
;
Nitrite ion
;
Ancillary ligand
刊名:Polyhedron
出版年:2017
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