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SpringerLink电子期刊(3)
Elsevier电子期刊(31)
ACS电子期刊(12)
在“
Elsevier电子期刊
”中,
命中:
31
条,耗时:小于0.01 秒
在所有数据库中总计命中:
46
条
1.
Quantum chemical studies for oxidation of morpholine by Cytochrome P450
作者:
Abdul Rajjak Shaikh
;
Riadh Sahnoun
;
Ewa
Broclawik
;
Michihisa Koyama
;
Hideyuki Tsuboi
;
Nozomu Hatakeyama
;
Akira Endou
;
Hiromitsu Takaba
;
Momoji Kubo
;
Carlos A.Del Carpio
;
Akira Miyamoto
关键词:
Morpholine biodegradation
;
DFT modeling
;
Cytochrome P450
;
Enzymatic oxidation
刊名:Journal of Inorganic Biochemistry
出版年:2009
2.
Theoretical modeling of electrochemical interactions in bimetallic molybdenum nitrosyl complexes incorporating saturated bridges
作者:
Klemens Noga
;
Piotr P. Romań
;
czyk
;
Andrzej J. Wł
;
odarczyk
;
Ewa
Broclawik
关键词:
Molybdenum nitrosyl binuclear complex
;
Tris(pyrazolyl)borato ligand
;
Electrochemical interactions
;
Mixed-valence systems
;
DFT modeling
刊名:Polyhedron
出版年:2008
3.
Theoretical studies of IM-12 zeolite for acidic catalysts
作者:
Lihua Kang
;
Weiqiao Deng
;
Tao Zhang
;
Zhongmin Liu
;
Ke-Li Han
关键词:
IM-12
;
Zeolite
;
Acidity
;
Density functional theory
;
Molecular dynamics
刊名:Microporous and Mesoporous Materials
出版年:2008
4.
IR studies and DFT quantum chemical calculations concerning interaction of some organic molecules with Cu
+
sites in zeolites
作者:
Broclawik
;
Ewa
;
Kozyra
;
Pawe??
;
Datka
;
Jerzy
关键词:
IR spectroscopy
;
Cu
+
cations
;
DFT calculations
Mots clé
s ;
Spectromé
;
trie IR
;
Cations Cu
+
;
Calculs DFT
刊名:Comptes rendus - Chimie
出版年:2005
5.
H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH
3
protonation–deprotonation
作者:
M. Elanany
;
D.P. Vercauteren
;
M. Koyama
;
M. Kubo
;
P. Selvam
;
E.
Broclawik
and A. Miyamoto
关键词:
Mordenite
;
Brø
;
nsted acid sites
;
Ammonia adsorption
;
DFT
;
Molecular dynamics
刊名:Journal of Molecular Catalysis A: Chemical
出版年:2006
6.
Molecular dynamics study on the ligand recognition by tandem SH3 domains of p47
phox
, regulating NADPH oxidase activity
作者:
Yoko Watanabe
;
Hideyuki Tsuboi
;
Michihisa Koyama
;
Momoji Kubo
;
Carlos A. Del Carpio
;
Ewa
Broclawik
;
Eiichiro Ichiishi
;
Masahiro Kohno and Akira Miyamoto
关键词:
Molecular dynamics
;
NADPH oxidase
;
SH3 domain
;
PPII helix
;
Ligand recognition
刊名:Computational Biology and Chemistry
出版年:2006
7.
Three-dimensional quantitative structure–activity relationship (3 D-QSAR) and docking studies on (benzothiazole-2-yl) acetonitrile derivatives as c-Jun N-terminal kinase-3 (JNK3) inhibitors
作者:
Abdul Rajjak Shaikh
;
Mohamed Ismael
;
Carlos A. Del Carpio
;
Hideyuki Tsuboi
;
Michihisa Koyama
;
Akira Endou
;
Momoji Kubo
;
Ewa
Broclawik
and Akira Miyamoto
关键词:
3D-QSAR
;
MFA
;
RSA
;
c-Jun N-terminal kinase-3
;
JNK3 inhibitors
;
Docking
刊名:Bioorganic and Medicinal Chemistry Letters
出版年:2006
8.
DFT quantum chemical modeling of the interaction of alkenes with Cu
+
sites in zeolites
作者:
E.
Broclawik
;
P. Rejmak
;
P. Kozyra and J. Datka
关键词:
Alkene activation
;
IR spectra
;
Copper active sites
;
CuZSM-5
;
DFT modeling
刊名:Catalysis Today
出版年:2006
9.
Different support effect of M/ZrO
2
and M/CeO
2
(M = Pd and Pt) catalysts on CO adsorption: A periodic density functional study
作者:
Changho Jung
;
Hideyuki Tsuboi
;
Michihisa Koyama
;
Momoji Kubo
;
Ewa
Broclawik
and Akira Miyamoto
关键词:
CO adsorption
;
Precious metal
;
Support effect
;
Density functional theory
刊名:Catalysis Today
出版年:2006
10.
Hyperconjugation with lone pair of morpholine nitrogen stabilizes transition state for phenyl hydroxylation in CYP3A4 metabolism of (S)-N-[1-(3-morpholin-4-yl phenyl) ethyl]-3-phenylacrylamide
作者:
Abdul Rajjak Shaikh
;
Ewa
Broclawik
;
Mohamed Ismael
;
Hideyuki Tsuboi
;
Michihisa Koyama
;
Momoji Kubo
;
Carlos A. Del Carpio and Akira Miyamoto
刊名:Chemical Physics Letters
出版年:2006
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