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CNKI学位论文(33)
知网期刊论文(17)
万方学位论文(2)
在“
Elsevier电子期刊
”中,
命中:
234
条,耗时:0.0239828 秒
在所有数据库中总计命中:
52
条
1.
Simple empirical models for predicting electron correlation in small molecular systems
作者:
Zuzana Is̆tvanková
;
a
;
Raymond A. Poirier
a
;
;
Joshua W. Hollett
b
;
c
关键词:
Electron correlation
;
Hartree&ndash
;
Fock
;
Correlation energy modeling
;
Coulomb correlation
刊名:Computational and Theoretical Chemistry
出版年:2015
2.
Visualizing potential energy curves and conformations on ultra high-resolution display walls
作者:
Karl N. Kirschner
a
;
karl.kirschner@h-brs.de" class="auth_mail" title="E-mail the corresponding author
;
Dirk Reith
a
;
b
;
Oliver Jato
a
;
André
;
Hinkenjann
a
关键词:
Force field
;
Visualization
;
Hydrocarbon
;
AMBER
;
High-resolution displays
刊名:Journal of Molecular Graphics and Modelling
出版年:2015
3.
FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one
作者:
S. Muthu
;
M. Prasath
;
E. Isac Paulraj
;
R. Arun Balaji
关键词:
Vibrational study
;
Hyperpolarizablity
;
PES
;
MEP
;
NBO
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:24 February, 2014
4.
Physico chemical properties of l-asparagine l-tartaric acid single crystals: A new nonlinear optical material
作者:
Mohd Shkir
;
Haider Abbas
关键词:
Crystal growth
;
Optical properties
;
Optical spectroscopy
;
Density functional theory
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:24 January, 2014
5.
Crystal structure, DFT and HF calculations and radical scavenging activities of (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol
作者:
Can Ala艧alvar
a
;
canalasalvar@hotmail.com" class="auth_mail
;
Mustafa Serkan Soylu
a
;
Aytaç
;
Gü
;
der
b
;
Ç
;
i臒dem Albayrak
c
;
Gö
;
khan Apayd谋n
d
;
Nefise Dilek
e
关键词:
Schiff base
;
Crystal structure
;
DFT and HF methods
;
Optimized geometry
;
Radical scavenging activities
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:5 May, 2014
6.
Combined Computational and Experimental Study on the Adsorption and Inhibition Effects of N
2
O
2
Schiff Base on the Corrosion of API 5L Grade B聽Steel in 1聽mol/L HCl
作者:
Hojat Jafari
1
;
Iman Danaee
1
;
danaee@put.ac.ir" class="auth_mail
;
Hadi Eskandari
1
;
Mehdi RashvandAvei
2
关键词:
Corrosion
;
Inhibitor
;
Impedance
;
Density functional theory
;
Atomic force microscopy
刊名:Journal of Materials Science & Technology
出版年:March, 2014
7.
On the ground and excited state of glycine-glutaric acid: A new organic material
作者:
Mohd. Shkir
a
;
c
;
shkirphysics@gmail.com" class="auth_mail
;
Haider Abbas
b
;
haiderabbasphy@yahoo.co.in" class="auth_mail
关键词:
Glycine&ndash
;
glutaric acid molecule
;
Crystal growth
;
Excitation energy
;
Calculated IR spectrum
;
Vibrational analysis
;
Optical properties
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:5 May, 2014
8.
Stereoelectronic structure and
35
Cl NQR parameters of 4-(trichlorgermyl)butan-2-one using ab initio calculations
作者:
V.P. Feshin
;
itch-uro-ran@yandex.ru
;
E.V. Feshina
关键词:
Structure of the 4-(trichlorgermyl)butan-2-one molecule
;
Ab initio calculations at the RHF/6-31G(d) and MP2/6-31G(d) levels
;
Populations of valence p-orbitals and their 3p-components
;
35Cl NQR frequencies
;
Atomic charges
刊名:Journal of Molecular Structure
出版年:2012
9.
Experimental and theoretical investigations of spectroscopic properties of 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
作者:
S. Muthu
a
;
muthu@svce.ac.in
;
mutgee@gmail.com
;
M. Prasath
b
;
c
;
R. Arun Balaji
d
关键词:
Nonlinear optical properties
;
NBO
;
FT-IR
;
FT-Raman
;
PES
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2013
10.
Spectroscopy studies, X-ray diffraction and DFT, HF calculations of 4-allyl-5-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3(4H)-one
作者:
Can Alaş
;
alvar
a
;
canalasalvar@hotmail.com
;
Mustafa Serkan Soylu
a
;
Yasemin Ü
;
nver
b
;
Gö
;
khan Apaydı
;
n
c
;
Dilek Ü
;
nlü
;
er
b
关键词:12 ;
4-Triazole
;
Thiophene
;
DFT
;
HF
;
Crystal structure
;
IR
刊名:Journal of Molecular Structure
出版年:2013
1
2
3
4
5
6
7
8
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