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Records |
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Author |
Vandenbroucke, A.M.; Aerts, R.; Van Gaens, W.; De Geyter, N.; Leys, C.; Morent, R.; Bogaerts, A. |
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Title |
Modeling and experimental study of trichloroethylene abatement with a negative direct current corona discharge |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Plasma chemistry and plasma processing |
Abbreviated Journal |
Plasma Chem Plasma P |
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Volume |
35 |
Issue |
35 |
Pages |
217-230 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this work, we study the abatement of dilute trichloroethylene (TCE) in air with a negative direct current corona discharge. A numerical model is used to theoretically investigate the underlying plasma chemistry for the removal of TCE, and a reaction pathway for the abatement of TCE is proposed. The Cl atom, mainly produced by dissociation of COCl, is one of the controlling species in the TCE destruction chemistry and contributes to the production of chlorine containing by-products. The effect of humidity on the removal efficiency is studied and a good agreement is found between experiments and the model for both dry (5 % relative humidity (RH)) and humid air (50 % RH). An increase of the relative humidity from 5 % to 50 % has a negative effect on the removal efficiency, decreasing by ±15 % in humid air. The main loss reactions for TCE are with ClO·, O· and CHCl2. Finally, the by-products and energy cost of TCE abatement are discussed. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York |
Editor |
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Language |
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Wos |
000347285800014 |
Publication Date |
2014-09-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0272-4324;1572-8986; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.355 |
Times cited |
9 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.355; 2015 IF: 2.056 |
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Call Number |
c:irua:118882 |
Serial |
2108 |
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Permanent link to this record |
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Author |
Bekeschus, S.; Lin, A.; Fridman, A.; Wende, K.; Weltmann, K.-D.; Miller, V. |
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Title |
A comparison of floating-electrode DBD and kINPen jet : plasma parameters to achieve similar growth reduction in colon cancer cells under standardized conditions |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Plasma chemistry and plasma processing |
Abbreviated Journal |
Plasma Chem Plasma P |
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Volume |
38 |
Issue |
1 |
Pages |
1-12 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A comparative study of two plasma sources (floating-electrode dielectric barrier discharge, DBD, Drexel University; atmospheric pressure argon plasma jet, kINPen, INP Greifswald) on cancer cell toxicity was performed. Cell culture protocols, cytotoxicity assays, and procedures for assessment of hydrogen peroxide (H2O2) were standardized between both labs. The inhibitory concentration 50 (IC50) and its corresponding H2O2 deposition was determined for both devices. For the DBD, IC50 and H2O2 generation were largely dependent on the total energy input but not pulsing frequency, treatment time, or total number of cells. DBD cytotoxicity could not be replicated by addition of H2O2 alone and was inhibited by larger amounts of liquid present during the treatment. Jet plasma toxicity depended on peroxide generation as well as total cell number and amount of liquid. Thus, the amount of liquid present during plasma treatment in vitro is key in attenuating short-lived species or other physical effects from plasmas. These in vitro results suggest a role of liquids in or on tissues during plasma treatment in a clinical setting. Additionally, we provide a platform for correlation between different plasma sources for a predefined cellular response. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York |
Editor |
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Language |
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Wos |
000419479000001 |
Publication Date |
2017-09-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0272-4324 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.355 |
Times cited |
12 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.355 |
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Call Number |
UA @ lucian @ c:irua:155653 |
Serial |
5084 |
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Permanent link to this record |
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Author |
Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C. |
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Title |
Ab initio calculation of the interaction energy in the P2 binding pocket of HIV-1 protease |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
International Journal Of Quantum Chemistry |
Abbreviated Journal |
Int J Quantum Chem |
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Volume |
105 |
Issue |
3 |
Pages |
292-299 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000232232300009 |
Publication Date |
2005-07-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0020-7608;1097-461X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.92 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.92; 2005 IF: 1.192 |
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Call Number |
UA @ lucian @ c:irua:54919 |
Serial |
30 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
Ab initio study of the structure, infrared spectra and heat of formation of C4 |
Type |
A1 Journal article |
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Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
94 |
Issue |
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Pages |
3753-3761 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1991FA77800052 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.952 |
Times cited |
62 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:715 |
Serial |
38 |
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Permanent link to this record |
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Author |
Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
An ab initio study of the C3+ cation using multireference methods |
Type |
A1 Journal article |
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Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
95 |
Issue |
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Pages |
6530-6534 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
2.952 |
Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:720 |
Serial |
39 |
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Permanent link to this record |
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Author |
Lamoen, D.; Persson, B.N.J. |
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Title |
Adsorption of potassium and oxygen on graphite: a theoretical study |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
108 |
Issue |
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Pages |
3332-3341 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000074379600032 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
91 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 1998 IF: 3.147 |
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Call Number |
UA @ lucian @ c:irua:19420 |
Serial |
64 |
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Permanent link to this record |
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Author |
de Gryse, O.; Clauws, P.; Vanhellemont, J.; Lebedev, O.I.; van Landuyt, J.; Simoen, E.; Claeys, C. |
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Title |
Characterization of oxide precipitates in heavily B-doped silicon by infrared spectroscopy |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Journal of the electrochemical society |
Abbreviated Journal |
J Electrochem Soc |
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Volume |
151 |
Issue |
9 |
Pages |
G598-G605 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Infrared absorption spectra of oxygen precipitates in boron-doped silicon with a boron concentration between 10(17) and 10(19) cm(-3) are analyzed, applying the spectral function representation of composite materials. The aspect ratio of the platelet precipitates is determined by transmission electron microscopy measurements. The analysis shows that in samples with moderate doping levels (<10(18) B cm(-3)) SiOγ precipitates are formed with the same composition as in the lightly doped case. In the heavily boron-doped (>10(18) cm(-3)) samples, however, the measured spectra of the precipitates are consistent with a mixture of SiO2 and B2O3, with a volume fraction of B2O3 as high as 0.41 in the most heavily doped case. (C) 2004 The Electrochemical Society. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000223622000072 |
Publication Date |
2004-08-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0013-4651; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.259 |
Times cited |
13 |
Open Access |
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Notes |
Fwo; Iuap P5/01 |
Approved |
Most recent IF: 3.259; 2004 IF: 2.356 |
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Call Number |
UA @ lucian @ c:irua:103760 |
Serial |
330 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Prassides, K.; Michel, K.H. |
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Title |
Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
108 |
Issue |
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Pages |
4912-4923 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000072588400025 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 1998 IF: 3.147 |
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Call Number |
UA @ lucian @ c:irua:23985 |
Serial |
338 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
A critical comparison of MINDO/3, MNDO, AM1 and PM3 for a model problem: carbon clusters C2-C10. An ad hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constants |
Type |
A1 Journal article |
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Year |
1991 |
Publication |
Journal of computational chemistry |
Abbreviated Journal |
J Comput Chem |
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Volume |
12 |
Issue |
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Pages |
52-70 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Wiley |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1991EQ52200006 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0192-8651; 1096-987x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.589 |
Times cited |
76 |
Open Access |
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Notes |
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Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 135/271 Q2 # PHYSICS, APPLIED 70/145 Q2 # PHYSICS, CONDENSED MATTER 40/67 Q3 # |
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Call Number |
UA @ lucian @ c:irua:712 |
Serial |
541 |
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Permanent link to this record |
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Author |
Lamoen, D.; Michel, K.H. |
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Title |
Crystal field, orientational order, and lattice contraction in solid C60 |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
101 |
Issue |
|
Pages |
1435-1443 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1994NW97900058 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.952 |
Times cited |
39 |
Open Access |
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Notes |
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Approved |
CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # |
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Call Number |
UA @ lucian @ c:irua:9361 |
Serial |
554 |
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Permanent link to this record |
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Author |
Radaelli, P.G.; Marezio, M.; Tholence, J.L.; de Brion, S.; Santoro, A.; Huang, Q.; Capponi, J.J.; Chaillout, C.; Krekels, T.; Van Tendeloo, G. |
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Title |
Crystal structure of the double Hg-layer copper oxide superconductor (Hg, Pr)2Ba2(Y, Ca)Cu2O8-\delta as a function of doping |
Type |
A1 Journal article |
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Year |
1995 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
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Volume |
56 |
Issue |
10 |
Pages |
1471-1478 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1995RR95600025 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3697 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.853 |
Times cited |
16 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:13323 |
Serial |
573 |
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Permanent link to this record |
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Author |
Radaelli, P.G.; Marezio, M.; Tholence, J.L.; Debrion, S.; Santoro, A.; Huang, Q.; Capponi, J.J.; Chaillout, C.; Krekels, T.; Van Tendeloo, G. |
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Title |
Crystal-structure of the double-hg-layer copper-oxide superconductor (Hg,Pr)2Ba2(Y,Ca)Cu2O8-\deltaas a function of doping |
Type |
A1 Journal article |
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Year |
1995 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
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Volume |
56 |
Issue |
10 |
Pages |
1471-1478 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The crystal structure of the newly discovered double-Hg-layer copper oxide superconductor (Hg, Pr)(2)Ba-2(Y, Ca)Cu2O8-delta was studied as a function of chemical doping using neutron and electron diffraction and high-resolution transmission electron microscopy (HREM). Rietveld refinements of the structural parameters from neutron powder diffraction data indicate that the oxygen site O3 on the mercury plane is highly defective, being both partially occupied and displaced from the high-symmetry position. The variable concentration of oxygen vacancies partially compensates for the cation doping and, together with the O3 displacement field, makes some of the Hg atoms acquire an unusual pyramidal coordination. HREM images confirm that the structure is of the '2212' type, with very few defects. In some grains, faint superstructure reflections were evidenced by electron diffraction, suggesting that both the oxygen vacancies and the O3 displacement field may order at least on a local scale. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1995RR95600025 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3697; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.853 |
Times cited |
16 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:104423 |
Serial |
574 |
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Permanent link to this record |
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Author |
Verberck, B.; Michel, K.H.; Nikolaev, A.V. |
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Title |
Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
116 |
Issue |
23 |
Pages |
10462-10474 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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|
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Language |
|
Wos |
000175905800044 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.965 |
Times cited |
12 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
|
|
Call Number |
UA @ lucian @ c:irua:103350 |
Serial |
578 |
|
Permanent link to this record |
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Author |
Gillie, L.J.; Palmer, H.M.; Wright, A.J.; Hadermann, J.; Van Tendeloo, G.; Greaves, C. |
|
|
Title |
Crystallographic and magnetic structures of Y0.8Sr2.2Mn2GaO8-\delta: a new vacancy-ordered perovskite structure |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
|
|
Volume |
65 |
Issue |
|
Pages |
87-93 |
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|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000188127400014 |
Publication Date |
2003-10-16 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3697; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.059 |
Times cited |
15 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.059; 2004 IF: 0.988 |
|
|
Call Number |
UA @ lucian @ c:irua:43875 |
Serial |
585 |
|
Permanent link to this record |
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Author |
Bernaerts, D.; Amelinckx, S.; Van Tendeloo, G.; van Landuyt, J. |
|
|
Title |
Electron microscopy of carbon nanotubes and related structures |
Type |
A1 Journal article |
|
Year |
1997 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
|
|
Volume |
58 |
Issue |
11 |
Pages |
1807-1813 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
|
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|
Address |
|
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
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|
Language |
|
Wos |
000071510100029 |
Publication Date |
2003-04-05 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3697; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.059 |
Times cited |
12 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.059; 1997 IF: 1.083 |
|
|
Call Number |
UA @ lucian @ c:irua:21425 |
Serial |
959 |
|
Permanent link to this record |
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Author |
Singh, S.K.; Neek-Amal, M.; Peeters, F.M. |
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|
Title |
Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
140 |
Issue |
7 |
Pages |
074304-74309 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000332039900020 |
Publication Date |
2014-02-20 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606;1089-7690; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.965 |
Times cited |
30 |
Open Access |
|
|
|
Notes |
; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
|
|
Call Number |
UA @ lucian @ c:irua:115857 |
Serial |
1002 |
|
Permanent link to this record |
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Author |
de Witte, H.; de Gendt, S.; Douglas, M.; Conard, T.; Kenis, K.; Mertens, P.W.; Vandervorst, W.; Gijbels, R. |
|
|
Title |
Evaluation of time-of-flight secondary ion mass spectrometry for metal contamination monitoring on wafer surfaces |
Type |
A1 Journal article |
|
Year |
2000 |
Publication |
Journal of the electrochemical society |
Abbreviated Journal |
J Electrochem Soc |
|
|
Volume |
147 |
Issue |
5 |
Pages |
13-17 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000087075200052 |
Publication Date |
2002-07-28 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0013-4651; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.259 |
Times cited |
14 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.259; 2000 IF: 2.293 |
|
|
Call Number |
UA @ lucian @ c:irua:34073 |
Serial |
1089 |
|
Permanent link to this record |
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Author |
Verbeeck, J.; Lebedev, O.I.; Van Tendeloo, G.; Cagnon, L.; Bougerol, C.; Tourillon, T. |
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|
Title |
Fe and Co nanowires and nanotubes synthesized by template electrodeposition: a HRTEM and EELS study |
Type |
A1 Journal article |
|
Year |
2003 |
Publication |
Journal of the electrochemical society |
Abbreviated Journal |
J Electrochem Soc |
|
|
Volume |
150 |
Issue |
10 |
Pages |
E468-E471 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Co and Fe nanowires and/or nanotubes are electrochemically synthesized through nanoporous membranes. By combining high-resolution transmission electron microscopy (HRTEM), electron energy loss spectroscopy (EELS), and energy filtered TEM techniques, their structural and crystallographic characteristics are precisely determined. The synthesis was shown to produce cigar-shaped single monocrystalline Co and Fe nanowires with a diameter of about 60 nm. All wires were surrounded by an epitaxial oxide layer (Co3O4 or Fe3O4) of roughly 10 nm. The Fe nanotubes were built up of Fe3O4 nanocrystals. Electron diffraction showed that all nanocrystals had a common crystallographic axis, creating a pseudomonocrystalline wall in the nanotubes. (C) 2003 The Electrochemical Society. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000185639800039 |
Publication Date |
2003-09-12 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0013-4651; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.259 |
Times cited |
41 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.259; 2003 IF: 2.361 |
|
|
Call Number |
UA @ lucian @ c:irua:54858UA @ admin @ c:irua:54858 |
Serial |
1176 |
|
Permanent link to this record |
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|
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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|
Title |
First principles computation of thermo-chemical properties beyond the harmonic approximation: 1: method and application to the water molecule and its isotopomers |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
96 |
Issue |
10 |
Pages |
7633-7645 |
|
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
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Abstract |
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|
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
A1992HU55700047 |
Publication Date |
0000-00-00 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.952 |
Times cited |
59 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:4195 |
Serial |
1206 |
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Permanent link to this record |
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|
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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|
Title |
First principles computation of thermo-chemical properties beyond the harmonic approximation: 2: application to the amino radical and its isotopomers |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
97 |
Issue |
5 |
Pages |
3530-3536 |
|
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1992JL37200072 |
Publication Date |
0000-00-00 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.952 |
Times cited |
22 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:4197 |
Serial |
1207 |
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Permanent link to this record |
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Author |
Vande Velde, C.; Bultinck, E.; Tersago, K.; van Alsenoy, C.; Blockhuys, F. |
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|
Title |
From anisole to 1,2,4,5-tetramethoxybenzene: theoretical study of the factors that determine the conformation of methoxy groups on a benzene ring |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
International journal of quantum chemistry |
Abbreviated Journal |
Int J Quantum Chem |
|
|
Volume |
107 |
Issue |
3 |
Pages |
670-679 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000242706900016 |
Publication Date |
2006-10-03 |
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|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0020-7608;1097-461X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.92 |
Times cited |
14 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.92; 2007 IF: 1.368 |
|
|
Call Number |
UA @ lucian @ c:irua:60633 |
Serial |
1279 |
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Permanent link to this record |
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|
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Author |
Stuer, C.; van Landuyt, J.; Bender, H.; de Wolf, I.; Rooyackers, R.; Badenes, G. |
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|
Title |
Investigation by convergent beam electron diffraction of the stress around shallow trench isolation structures |
Type |
A1 Journal article |
|
Year |
2001 |
Publication |
Journal of the electrochemical society |
Abbreviated Journal |
J Electrochem Soc |
|
|
Volume |
148 |
Issue |
11 |
Pages |
G597-G601 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Convergent beam electron diffraction (CBED) is used in this study to investigate the stress distribution around shallow trench isolation (STI) structures. Attention is given to the influence of the different processing parameters and the width and spacing of the structures. The use of a wet or a dry pregate oxidation is found to have a strong influence on the stress behavior. Isolated lines show more stress, leading to the formation of defects in the silicon substrate if a wet pregate oxidation is used. The CBED analyses are compared with micro-Raman and bright-field transmission electron microscopy measurements. (C) 2001 The Electrochemical Society. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000171653100038 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0013-4651; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.259 |
Times cited |
13 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.259; 2001 IF: 2.033 |
|
|
Call Number |
UA @ lucian @ c:irua:103394 |
Serial |
1725 |
|
Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
|
|
Title |
Many electron- and hole terms of molecular ions C60n\pm |
Type |
A1 Journal article |
|
Year |
2003 |
Publication |
Coupling In Chemistry And Physics |
Abbreviated Journal |
Adv Quantum Chem |
|
|
Volume |
44 |
Issue |
|
Pages |
305-312 |
|
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000188940800019 |
Publication Date |
2004-05-19 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0065-3276; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.196 |
Times cited |
1 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.196; 2003 IF: 0.375 |
|
|
Call Number |
UA @ lucian @ c:irua:104131 |
Serial |
1942 |
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Permanent link to this record |
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Author |
Vassiliev, S.Y.; Laurinavichute, V.K.; Abakumov, A.M.; Govorov, V.A.; Bendovskii, E.B.; Turner, S.; Filatov, A.Y.; Tarasovskii, V.P.; Borzenko, A.G.; Alekseeva, A.M.; Antipov, E.V. |
|
|
Title |
Microstructural aspects of the degradation behavior of SnO2-based anodes for aluminum electrolysis |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Journal of the electrochemical society |
Abbreviated Journal |
J Electrochem Soc |
|
|
Volume |
157 |
Issue |
5 |
Pages |
C178-C186 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The performance of SnO2 ceramic anodes doped with copper and antimony oxides was examined in cryolite alumina melts under anodic polarization at different cryolite ratios, temperatures, times, and current densities. The corroded part consists of a narrow strong corrosion zone at the anode surface with damage of the intergrain contacts and a large increase in porosity, a wider moderate corrosion zone with a smaller porosity increase, and a Cu depletion zone, where the ceramic retains its initial microstructure and a slight porosity increase occurs due to the removal of the Cu-rich inclusions. Mechanical destruction of the anode was never observed in the 10100 h tests. A microstructural model of the ceramic was suggested, consisting of grains with an Sb-doped SnO2 grain core surrounded by an ~200 to 500 nm grain shell where SnO2 was simultaneously doped with Sb and Mn+ (M=Cu2+,Fe3+,Al3+). The grains were separated by a few nanometers thick Cu-enriched grain boundaries. Different secondary charge carrier (holes) concentrations and electric conductivities in the grain core and grain shell result in a higher current density at the intergrain regions that leads to their profound degradation, especially in the low temperature acidic melt. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000276555300037 |
Publication Date |
2010-04-12 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0013-4651; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.259 |
Times cited |
3 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.259; 2010 IF: 2.427 |
|
|
Call Number |
UA @ lucian @ c:irua:82260 |
Serial |
2040 |
|
Permanent link to this record |
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|
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Author |
Nikolaev, A.V.; Verberck, B.; Ionova, G.V. |
|
|
Title |
Molecular interaction energies and optimal configuration of a cubane dimer |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
International journal of quantum chemistry |
Abbreviated Journal |
Int J Quantum Chem |
|
|
Volume |
110 |
Issue |
5 |
Pages |
1063-1069 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
We have studied the dependence of the binding energy of a cubane dimer on the mutual orientation of and the distance between the composing monomers employing the second-order Møller-Plesset perturbation scheme (MP2) with the cc-pVDZ molecular basis set. We have found that the MP2 contribution from the molecular correlations is responsible for the bound state of the cubane dimer, whereas the Hartree-Fock contribution remains anti-bonding at all intermolecular distances. Starting with two molecules in the standard orientation and centers of mass at (0,0,0) and (0,0,d), respectively, the maximal binding energy is found at d = 5.125 Å and one of the monomers rotated by 45° about the z-axis. This configuration implies that the hydrogen atoms belonging to different monomers tend to repel each other. The results are in agreement with experimental data on the optimal packing of cubane molecules in the solid state. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
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|
Language |
|
Wos |
000274720000011 |
Publication Date |
2009-04-10 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0020-7608;1097-461X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.92 |
Times cited |
1 |
Open Access |
|
|
|
Notes |
; ; |
Approved |
Most recent IF: 2.92; 2010 IF: 1.302 |
|
|
Call Number |
UA @ lucian @ c:irua:81944 |
Serial |
2179 |
|
Permanent link to this record |
|
|
|
|
Author |
Michel, K.H. |
|
|
Title |
Molecular structure and orientational ordering in solid C60 |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
97 |
Issue |
7 |
Pages |
5155-5162 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure. |
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Corporate Author |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1992JR33800062 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.952 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:2973 |
Serial |
2185 |
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Permanent link to this record |
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Author |
Verberck, B.; Michel, K.H. |
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Title |
Nanotube field of C60 and C70 molecules in carbon nanotubes |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
International journal of quantum chemistry |
Abbreviated Journal |
Int J Quantum Chem |
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Volume |
107 |
Issue |
13 |
Pages |
2294-2319 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000249459800002 |
Publication Date |
2007-02-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0020-7608;1097-461X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.92 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.92; 2007 IF: 1.368 |
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Call Number |
UA @ lucian @ c:irua:65785 |
Serial |
2282 |
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Author |
Kolev, I.; Bogaerts, A. |
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Title |
Numerical study of the sputtering in a dc magnetron |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Journal of vacuum science and technology: A: vacuum surfaces and films |
Abbreviated Journal |
J Phys Chem C |
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Volume |
27 |
Issue |
1 |
Pages |
20-28 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism. |
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Publisher |
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Place of Publication |
New York, N.Y. |
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Language |
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Wos |
000263299600018 |
Publication Date |
2009-02-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
66 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.536; 2009 IF: 4.224 |
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Call Number |
UA @ lucian @ c:irua:71634 |
Serial |
2411 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
On the effect of centrifugal stretching on the rotational partition function of an asymmetric top |
Type |
A1 Journal article |
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Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
95 |
Issue |
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Pages |
8374-8389 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1991GR66500062 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.952 |
Times cited |
12 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:716 |
Serial |
2434 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
On the heat formation of C8 and higher carbon clusters (letter to the editor) |
Type |
A1 Journal article |
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Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
95 |
Issue |
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Pages |
9420-9421 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1991GV82500076 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.952 |
Times cited |
27 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:719 |
Serial |
2437 |
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Permanent link to this record |