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在“
SpringerLink电子期刊
”中,
命中:
230
条,耗时:0.0169938 秒
在所有数据库中总计命中:
1,872
条
1.
The
Effect of Substituent Position on Excited State Intramolecular
Proton
Transfer
in Benzoxazinone Derivatives: Experiment and DFT Calculation
作者:
Gao-Feng Bian
;
Yun Guo
;
Xiao-Jing Lv
;
Cheng Zhang
关键词:
Benzoxazinone
;
ESIPT
;
DFT calculation
;
Time
;
resolved fluorescence spectra
;
Solvent
effect
刊名:Journal of Fluorescence
出版年:2017
2.
A comparative MP2 study between water- and acid-assisted
proton
transfer
: allophanic acid as a case of study
作者:
Abdol Reza Hajipour
;
Morteza Karimzadeh
;
Sirous Ghorbani…
关键词:
Allophanic acid
;
Solvent
effect
;
MP2
;
Internal rotation
;
Proton
transfer
刊名:Structural Chemistry
出版年:2016
3.
Proton
transfer
in
the
molecular complexes of phosphorus acids with DMSO
作者:
Irina V. Fedorova
;
Lyubov P. Safonova
关键词:
Proton
transfer
;
Phosphorus acid
;
Dimethyl sulfoxide
;
DFT calculations
刊名:Structural Chemistry
出版年:2016
4.
Influence of microhydration on
the
structures and
proton
-induced charge
transfer
in RNA intermediates
作者:
M. C. Bacchus-Montabonel
;
F. Calvo
关键词:
Water clusters
;
Microhydration
;
Charge
transfer
;
Proton
collisions
;
Molecular calculations
;
RNA chemistry
;
IR spectra
;
Structure
刊名:Journal of Molecular Modeling
出版年:2016
5.
The
oretical study on ground-state
proton
/H-atom exchange in formic acid clusters through different H-bonded bridges
作者:
HUA FANG
关键词:
Ground
;
state
proton
/H
;
atom
transfer
;
formic acid
;
quantum mechanical
;
mixed
solvent
;
protolysis mechanism
刊名:Journal of Chemical Sciences
出版年:2016
6.
Application of DFT and MP2 calculations on structural and water-assisted
proton
transfer
in 3-amino-4-nitrofurazan
作者:
Alireza Salimi Beni
;
Maryam Zarandi
关键词:3 ;
amino
4 ;
nitrofurazan
;
tautomerism
;
solvent
effect
;
transition state
;
DFT
;
MP2
刊名:Russian Journal of Physical Chemistry A, Focus on Chemistry
出版年:2016
7.
Proton
ation and electronic structure of 2,6-dichlorophenolindophenolate during reduction. A
the
oretical study including explicit
solvent
作者:
Michal Malček
;
Lukáš Bučinský
;
Zuzana Barbieriková…
关键词:26 ;
Dichlorophenolindophenolate
;
Electronic structure
;
Molecular dynamics
;
Proton
transfer
;
QTAIM
;
Solvent
effects
刊名:Journal of Molecular Modeling
出版年:2016
8.
Tautomerism and mechanism of intramolecular
proton
transfer
under
the
gas phase and micro-hydrated
solvent
conditions: biuret as a case study
作者:
Abdol Reza Hajipour
;
Alireza Najafi Chermahini
;
Morteza Karimzadeh…
关键词:
Biuret
;
Proton
transfer
;
DFT
;
Solvent
effect
;
Microhydration
刊名:Structural Chemistry
出版年:2015
9.
On
the
different strength of photoacids
作者:
Paola Cimino
;
Umberto Raucci
;
Greta Donati…
关键词:
Intermolecular excited
;
state
proton
transfer
;
TD
;
DFT
;
Hybrid implicit/explicit solvation model
刊名:
The
oretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2016
10.
A DFT study of inter- and intramolecular
proton
transfer
in 2-selenobarbituric acid tautomers
作者:
Hossein Tavakol
;
Fariba Keshavarzipour
关键词:
Selenobarbituric acid
;
Tautomer
;
Proton
transfer
;
Solvent
;
assisted
刊名:Structural Chemistry
出版年:2015
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