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SpringerLink电子期刊(4)
GSW全文库(4)
Elsevier电子期刊(11)
ACS电子期刊(10)
在“
Elsevier电子期刊
”中,
命中:
11
条,耗时:0.0139924 秒
在所有数据库中总计命中:
29
条
1.
Proton transfer processes in polar regions of humic substances initiated by aqueous aluminum cation bridges: A computational study
作者:
Adelia J.A. Aquino
;
Daniel
Tunega
;
Gabriele E. Schaumann
;
Georg Haberhauer
;
Martin H. Gerzabek
;
Hans Lischka
关键词:
Humic substances
;
Cation bridges
;
Water bridges
;
Molecular simulation
;
Density functional theory
;
Proton transfer
刊名:Geoderma
出版年:January, 2014
2.
Free radicals generated during oxidation of green tea polyphenols: Electron paramagnetic resonance spectroscopy combined with density functional theory calculations
作者:
Joyce Ferreira Severino
;
Bernard A. Goodman
;
Christopher W.M. Kay
;
Klaus Stolze
;
Daniel
Tunega
;
Thomas G. Reichenauer
;
Katharina F. Pirker
关键词:
Green tea
;
Oxidation
;
Superoxide anion radicals
;
Epicatechin gallate
;
Epigallocatechin
;
Epigallocatechin gallate
;
EPR spectroscopy
;
Density functional theory
;
Free radicals
刊名:Free Radical Biology and Medicine
出版年:2009
3.
Model study on sorption of polycyclic aromatic hydrocarbons to goethite
作者:
Daniel
Tunega
;
Martin H. Gerzabek
;
Georg Haberhauer
;
Kai U. Totsche
;
Hans Lischka
关键词:
Goethite
;
PAHs
;
Sorption
;
DFT
;
Modeling
刊名:Journal of Colloid and Interface Science
出版年:2009
4.
Inelastic neutron scattering and DFT study of 1,6-anhydro-β-
d-glucopyranose (levoglucosan)
作者:
Mariana Slá
;
dkovič
;
ová
;
Ľ
;
ubomí
;
r Smrč
;
ok
;
Pavel Mach
;
Daniel
Tunega
;
Anibal Javier Ramirez-Cuesta
关键词:1 ;
6-Anhydro-β
;
-
d
-glucopyranose
;
INS
;
DFT
;
Molecular dynamics
;
Wavelet transform
刊名:Journal of Molecular Structure
出版年:2008
5.
The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models—A theoretical study
作者:
Adelia J.A. Aquino
;
Daniel
Tunega
;
Hasan Paš
;
alić
;
Georg Haberhauer
;
Martin H. Gerzabek
;
Hans Lischka
关键词:
Humic substances
;
Acrylic acid
;
Adsorption
;
Calcium bridge
;
Herbicides
;
(4-Chloro-2-methylphenoxy) acetic acid
;
MCPA
;
Density functional theory
刊名:Chemical Physics
出版年:2008
6.
The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline
作者:
Christian Schriever
;
Mario Barbatti
;
Kai Stock
;
Adé
;
lia J.A. Aquino
;
Daniel
Tunega
;
Stefan Lochbrunner
;
Eberhard Riedle
;
Regina de Vivie-Riedle
;
Hans Lischka
关键词:
Photodynamics
;
Ultrafast proton transfer
;
Transient spectroscopy
;
Wavepacket dynamics
;
On-the-fly classical dynamics
;
TD-DFT
刊名:Chemical Physics
出版年:2008
7.
Acid–base properties of a goethite surface model: A theoretical view
作者:
Adelia J.A. Aquino
;
Daniel
Tunega
;
Georg Haberhauer
;
Martin H. Gerzabek
;
Hans Lischka
刊名:Geochimica et Cosmochimica Acta
出版年:2008
8.
Inelastic neutron scattering and DFT study of 2-amino-3-hydroxymethyl-1,3-propane diol (TRIS)
作者:
Mariana Slá
;
dkovič
;
ová
;
Ľ
;
ubomí
;
r Smrč
;
ok
;
Pavel Mach
;
Daniel
Tunega
;
Alex
;
er I. Kolesnikov
关键词:
2-Amino-3-hydroxymethyl-1
;
3-propane diol
;
INS
;
DFT
;
Molecular dynamics
刊名:Chemical Physics
出版年:2007
9.
Theoretical study of cation substitution in trioctahedral sheet of phyllosilicates. An effect on inner OH group
作者:
Scholtzová
;
Eva
;
Tunega
;
Daniel
;
Turi Nagy
;
Ladislav
关键词:
Infrared
;
B3LYP/DZP
;
Cluster model
;
Phyllosilicates
刊名:Journal of Molecular Structure: THEOCHEM
出版年:2003
10.
Theoretical study of interactions of dickite and kaolinite with small organic molecules
作者:
Michalková
;
Andrea
;
Tunega
;
Daniel
;
Nagy
;
Ladislav Turi
关键词:
Intercalates
;
Cluster models
;
Calculations
刊名:Journal of Molecular Structure: THEOCHEM
出版年:2002
1
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