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在“
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命中:
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条,耗时:小于0.01 秒
在所有数据库中总计命中:
45,244
条
1.
A conceptual
DFT
study of the molecular properties of glycating carbonyl compounds
作者:
Juan Frau
;
Daniel Glossman-Mitnik
关键词:
Computational chemistry
;
Molecular modeling
;
Glycating carbonyl compounds
;
Maillard reaction
;
Conceptual
DFT
;
Chemical reactivity theory
刊名:Chemistry Central Journal
出版年:2017
2.
Study of behaviour of Ni(III) macrocyclic complexes in acidic aqueous medium through kinetic measurement involving hydrogen peroxide oxidation and
DFT
calculations
作者:
ANURADHA SANKARAN
;
E J PADMA MALAR…
关键词:
Nickel(III) macrocycle
;
hydrogen peroxide oxidation
;
Cu(II)
H ;
bond
;
DFT
calculations.
刊名:Journal of Chemical Sciences
出版年:2017
3.
EPR and
DFT
study of the ethylene reaction with O
−
radicals on the surface of nanocrystalline MgO
作者:
Alexander M. Volodin
;
Vasilii I. Avdeev…
关键词:
O− radicals
;
MgO
;
DFT
;
EPR
;
Ethylene
刊名:Research on Chemical Intermediates
出版年:2017
4.
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
5.
Tuning of energetics and reaction mechanism of water-assisted intramolecular proton transfer of 7-azaindole by external electric field applied in various directions: a TD-
DFT
study
作者:
Yazhen Li
;
Yuanying Li
;
Qingqing Su
;
Bin Wang
;
Ni Guo…
关键词:
Molecular switch
7 ;
Azaindole
;
Water
;
assisted proton transfer
;
Electric fields
;
TD
;
DFT
刊名:Theoretical Chemistry Accounts
出版年:2017
6.
How the extra methylene group affects the ligation properties of Glu vs. Asp and Gln vs. Asn amino acids: a
DFT
/PCM study
作者:
Todor Dudev
;
Lyudmila Doudeva
关键词:
Asparagine
;
Aspartic acid
;
DFT
calculations
;
Glutamic acid
;
Glutamine
;
PCM computations
刊名:Journal of Molecular Modeling
出版年:2017
7.
The role of water in the elastic properties of aluminosilicate zeolites:
DFT
investigation
作者:
Ilya A. Bryukhanov
;
Andrey A. Rybakov
;
Alexander V. Larin…
关键词:
Water
;
Elastic properties
;
Bulk modulus
;
Young modulus
;
Aluminosilicate zeolites
;
DFT
刊名:Journal of Molecular Modeling
出版年:2017
8.
Testing the CP-correction procedure with different
DFT
methods on H-bonding complexes of κ-carrabiose with water molecules
作者:
Rachida Fodil
;
Majda Sekkal-Rahal
;
Adlane Sayede
关键词:κ ;
carrabiose
H ;
bonding complexes
;
DFT
methods
;
Basis set superposition error (BSSE)
;
Counterpoise (CP) correction
刊名:Journal of Molecular Modeling
出版年:2017
9.
[Cu(H
2
O)
n
]
2+
(
n
= 1–6) complexes in solution phase: a
DFT
hierarchical study
作者:
Emir A. Galván-García
;
Esther Agacino-Valdés…
关键词:
Cu2+–water complexes
;
Cu2+ hydration
;
DFT
solvent effects
;
Transition metal in water
刊名:Theoretical Chemistry Accounts
出版年:2017
10.
A
DFT
computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrile
N
-oxides
作者:
Radomir Jasiński
;
Ewa Jasińska
;
Ewa Dresler
关键词:
[3 + 2] cycloaddition
;
Nitroalkenes
;
Nitrile N
;
oxides
;
Mechanism
;
DFT
study
刊名:Journal of Molecular Modeling
出版年:2017
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