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SpringerLink电子期刊(24)
Elsevier电子期刊(54)
ACS电子期刊(15)
在“
Elsevier电子期刊
”中,
命中:
54
条,耗时:小于0.01 秒
在所有数据库中总计命中:
93
条
1.
New potential energy surface and rovibrational spectra of Ar⋯HCl complex: An ab initio study
作者:
Hamidreza Jouypazadeh
a
;
Mohammad
Solimannejad
a
;
m-
solimannejad
@araku.ac.ir" class="auth_mail" title="E-mail the corresponding author
;
Hossein Farrokhpour
b
关键词:
Ab intio
;
Ar⋯HCl
;
Rovibrational spectra
刊名:Computational and Theoretical Chemistry
出版年:2016
2.
The effect of a strong cation⋯π interaction on a weak selenium⋯π interaction: A theoretical study
作者:
Mahshid Saberinasab
a
;
Sadegh Salehzadeh
a
;
Mohammad
Solimannejad
b
;
m-
solimannejad
@araku.ac.ir" class="auth_mail" title="E-mail the corresponding author
关键词:
Se⋯π interaction
;
Cation⋯π interaction
;
EDD analysis
;
NBO analysis
;
DFT-D3 calculation
刊名:Computational and Theoretical Chemistry
出版年:2016
3.
Sensing of ozone (O
3
) molecule via pristine singe-walled aluminum nitride nanotube: A DFT study
作者:
Saeedeh Kamalinahad
a
;
Mohammad
Solimannejad
a
;
m-
solimannejad
@araku.ac.ir" class="auth_mail" title="E-mail the corresponding author
;
Ehsan Shakerzadeh
b
关键词:
Ozone sensing
;
AlNNT
;
Density of state
;
DFT
刊名:Superlattices and Microstructures
出版年:2016
4.
Selective detection of toxic cyanogen gas in the presence of O
2
, and H
2
O molecules using a AlN nanocluster
作者:
Mohammad
Solimannejad
a
;
m-
solimannejad
@araku.ac.ir" class="auth_mail" title="E-mail the corresponding author
;
Saeedeh Kamalinahad
a
;
Ehsan Shakerzadeh
b
关键词:
Sensing of cyanogen
;
Pristine Al12N12
;
UV&ndash
;
vis spectrum
;
Density of state
;
DFT
刊名:Physics Letters A
出版年:2016
5.
Cooperativity in bifurcated lithium-bonded complexes: A DFT study
作者:
Mohammad
Solimannejad
a
;
m-
solimannejad
@araku.ac.ir" class="auth_mail" title="E-mail the corresponding author
;
Forough Rezaie
a
;
Mehdi D. Esrafili
b
关键词:
Bifurcated lithium bond
;
Cooperativity
;
DFT
;
QTAIM
;
MBIE
刊名:Chemical Physics Letters
出版年:2016
6.
Single-electron aerogen bonds: Do they exist?
作者:
Mehdi D. Esrafili
a
;
esrafili@maragheh.ac.ir" class="auth_mail" title="E-mail the corresponding author
;
Fariba
Mohammad
ian-Sabet
a
;
Mohammad
Solimannejad
b
关键词:
Molecular electrostatic potential
;
Ab initio
;
QTAIM
;
NBO
;
Cooperativity
刊名:Chemical Physics Letters
出版年:2016
7.
Interplay between hydrogen bond and single-electron tetrel bond: H
3
C⋯COX
2
⋯HY and H
3
C⋯CSX
2
⋯HY (X = F, Cl; Y = CN, NC) complexes as a working model
作者:
Zahra Rezaei
a
;
Mohammad
Solimannejad
a
;
m-
solimannejad
@araku.ac.ir" class="auth_mail" title="E-mail the corresponding author
;
Mehdi D. Esrafili
b
关键词:
Cooperativity
;
Hydrogen bonding
;
Tetrel bond
;
MP2
刊名:Computational and Theoretical Chemistry
出版年:2015
8.
Hydrogen bond strengthening of cis-trans glyoxal dimers in electronic excited states: A theoretical study
作者:
Hamidreza Poorabdollah
;
Reza Omidyan
;
Mohammad
Solimannejad
;
Gholamhasan Azimi
关键词:
Excited state
;
MP2 and CC2 methods
;
Glyoxal
;
Red shift
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:25 March, 2014
9.
Exploring lithium bonding interactions between noble-gas hydrides HXeY and LiX molecules (Y = H, CN, NC and X = H, CN, NC, OH, NH
2
, CH
3
): A theoretical study
作者:
Mehdi D. Esrafili
;
Parisa Juyban
;
Mohammad
Solimannejad
关键词:
Lithium bond
;
Noble-gas hydride
;
Ab initio
;
QTAIM
;
Electrostatic
刊名:Computational and Theoretical Chemistry
出版年:1 January, 2014
10.
Mutual interplay between pnicogen bond and dihydrogen bond in HMH鈰疕CN鈰疨H
2
X complexes (M = Be, Mg, Zn; X = H, F, Cl)
作者:
Mehdi D. Esrafili
a
;
esrafili@maragheh.ac.ir" class="auth_mail
;
Parvin Fatehi
a
;
Mohammad
Solimannejad
b
关键词:
Pnicogen bond
;
Dihydrogen bond
;
Cooperativity
;
Electrostatic potential
;
Ab initio
刊名:Computational and Theoretical Chemistry
出版年:15 April, 2014
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