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Records |
Links |
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Author |
Gijbels, R.; Bogaerts, A. |
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Title |
Recent trends in solids mass spectrometry: GDMS and other methods |
Type |
A1 Journal article |
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Year |
1997 |
Publication |
Fresenius' journal of analytical chemistry |
Abbreviated Journal |
Fresen J Anal Chem |
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Volume |
359 |
Issue |
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Pages |
326-330 |
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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 |
Berlin |
Editor |
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Language |
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Wos |
A1997YC02800004 |
Publication Date |
2002-08-25 |
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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 |
0937-0633;1432-1130; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:19607 |
Serial |
2841 |
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Permanent link to this record |
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Author |
Kempenaers, L.; de Koster, C.; van Borm, W.; Janssens, K. |
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Title |
Micro-heterogeneity study of trace elements in BCR CRM 680 by means of synchrotron micro-XRF |
Type |
A1 Journal article |
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Year |
2001 |
Publication |
Fresenius' journal of analytical chemistry |
Abbreviated Journal |
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Volume |
369 |
Issue |
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Pages |
733-737 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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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 |
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Editor |
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Language |
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Wos |
000168522500038 |
Publication Date |
2002-10-06 |
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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 |
0937-0633 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
15 |
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:34150 |
Serial |
5713 |
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Permanent link to this record |
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Author |
Dillen, A.; Vandezande, W.; Daems, D.; Lammertyn, J. |
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Title |
Unraveling the effect of the aptamer complementary element on the performance of duplexed aptamers : a thermodynamic study |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Analytical And Bioanalytical Chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
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Volume |
413 |
Issue |
19 |
Pages |
4739-4750 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Duplexed aptamers (DAs) are widespread aptasensor formats that simultaneously recognize and signal the concentration of target molecules. They are composed of an aptamer and aptamer complementary element (ACE) which consists of a short oligonucleotide that partially inhibits the aptamer sequence. Although the design principles to engineer DAs are straightforward, the tailored development of DAs for a particular target is currently based on trial and error due to limited knowledge of how the ACE sequence affects the final performance of DA biosensors. Therefore, we have established a thermodynamic model describing the influence of the ACE on the performance of DAs applied in equilibrium assays and demonstrated that this relationship can be described by the binding strength between the aptamer and ACE. To validate our theoretical findings, the model was applied to the 29-mer anti-thrombin aptamer as a case study, and an experimental relation between the aptamer-ACE binding strength and performance of DAs was established. The obtained results indicated that our proposed model could accurately describe the effect of the ACE sequence on the performance of the established DAs for thrombin detection, applied for equilibrium assays. Furthermore, to characterize the binding strength between the aptamer and ACEs evaluated in this work, a set of fitting equations was derived which enables thermodynamic characterization of DNA-based interactions through thermal denaturation experiments, thereby overcoming the limitations of current predictive software and chemical denaturation experiments. Altogether, this work encourages the development, characterization, and use of DAs in the field of biosensing. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000659366300001 |
Publication Date |
2021-06-10 |
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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 |
1618-2642; 1618-2650 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.431 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.431 |
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Call Number |
UA @ admin @ c:irua:179163 |
Serial |
8713 |
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Permanent link to this record |
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Author |
Moro, G.; Barich, H.; Driesen, K.; Montiel, N.F.; Neven, L.; Mendonca, C.D.; Thiruvottriyur Shanmugam, S.; Daems, E.; De Wael, K. |
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Title |
Unlocking the full power of electrochemical fingerprinting for on-site sensing applications |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Analytical And Bioanalytical Chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
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Volume |
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Issue |
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Pages |
1-14 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Electrochemical sensing for the semi-quantitative detection of biomarkers, drugs, environmental contaminants, food additives, etc. shows promising results in point-of-care diagnostics and on-site monitoring. More specifically, electrochemical fingerprint (EF)-based sensing strategies are considered an inviting approach for the on-site detection of low molecular weight molecules. The fast growth of electrochemical sensors requires defining the concept of direct electrochemical fingerprinting in sensing. The EF can be defined as the unique electrochemical signal or pattern, mostly recorded by voltammetric techniques, specific for a certain molecule that can be used for its quantitative or semi-quantitative identification in a given analytical context with specified circumstances. The performance of EF-based sensors can be enhanced by considering multiple features of the signal (i.e., oxidation or reduction patterns), in combination with statistical data analysis or sample pretreatments or by including electrode surface modifiers to enrich the EF. In this manuscript, some examples of EF-based sensors, strategies to improve their performances, and open challenges are discussed to unlock the full power of electrochemical fingerprinting for on-site sensing applications. |
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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 |
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Editor |
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Language |
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Wos |
000523396300002 |
Publication Date |
2020-04-04 |
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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 |
1618-2642 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.3 |
Times cited |
3 |
Open Access |
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Notes |
; The presented review is the result of a concerted effort and fruitful discussions among enthusiastic, young, and (for the occasion) female researchers of the AXES research group, each of them with specific expertise and background, under the guidance of the corresponding author. The authors acknowledge FWO-Flanders, BOF-UA, IOF-UA, FAPESP and EU for funding. ; |
Approved |
Most recent IF: 4.3; 2020 IF: 3.431 |
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Call Number |
UA @ admin @ c:irua:168563 |
Serial |
6647 |
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Permanent link to this record |
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Author |
Terzano, R.; Alfeld, M.; Janssens, K.; Vekemans, B.; Schoonjans, T.; Vincze, L.; Tomasi, N.; Pinton, R.; Cesco, S. |
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Title |
Spatially resolved (semi)quantitative determination of iron (Fe) in plants by means of synchrotron micro X-ray fluorescence |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
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Volume |
405 |
Issue |
10 |
Pages |
3341-3350 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Iron (Fe) is an essential element for plant growth and development; hence determining Fe distribution and concentration inside plant organs at the microscopic level is of great relevance to better understand its metabolism and bioavailability through the food chain. Among the available microanalytical techniques, synchrotron mu-XRF methods can provide a powerful and versatile array of analytical tools to study Fe distribution within plant samples. In the last years, the implementation of new algorithms and detection technologies has opened the way to more accurate (semi)quantitative analyses of complex matrices like plant materials. In this paper, for the first time the distribution of Fe within tomato roots has been imaged and quantified by means of confocal mu-XRF and exploiting a recently developed fundamental parameter-based algorithm. With this approach, Fe concentrations ranging from few hundreds of ppb to several hundreds of ppm can be determined at the microscopic level without cutting sections. Furthermore, Fe (semi)quantitative distribution maps were obtained for the first time by using two opposing detectors to collect simultaneously the XRF radiation emerging from both sides of an intact cucumber leaf. |
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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 |
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Editor |
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Language |
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Wos |
000316338700033 |
Publication Date |
2013-02-07 |
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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 |
1618-2642 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.431 |
Times cited |
27 |
Open Access |
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Notes |
; Research was supported by grants from Italian MIUR (FIRB-Programma “Futuro in Ricerca”) and Free University of Bolzano (TN5046 and TN5056). Synchrotron experiments at HASY-LAB were financially supported by the European Community Research Infrastructure Action under the FP6 “Structuring the European Research Area” Program I (Integrating Activity on Synchrotron and Free Electron Laser Science; project: contract RII3-CT-2004-506008). Matthias Alfeld receives a Ph.D. fellowship of the Research Foundation-Flanders (FWO). We thank Karen Rickers-Appel for her scientific and technical support in obtaining the experimental data at Beamline L (HASYLAB, DESY, Hamburg, Germany). ; |
Approved |
Most recent IF: 3.431; 2013 IF: 3.578 |
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Call Number |
UA @ admin @ c:irua:108261 |
Serial |
5838 |
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Permanent link to this record |
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Author |
Cabal Rodríguez, A.E.; Leyva Pernia, D.; Schalm, O.; van Espen, P.J.M. |
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Title |
Possibilities of energy-resolved X-ray radiography for the investigation of paintings |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
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Volume |
402 |
Issue |
4 |
Pages |
1471-1480 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
X-ray radiographic images of paintings often show little or no contrast. In order to increase the contrast in radiographic images we measured the X-ray spectrum of a low power X-ray tube, after passing through the painting, with a high energy-resolution SDD detector. To obtain images, the detector is collimated with a 400 mu m diameter pinhole and the painting was moved through the beam in the x and y-direction using a dwell time of a few seconds per pixel. The data obtained consists of a data cube of, typically, 200 x 200 pixels and a 512-channel X-ray spectrum for each pixel, spanning the energy range from 0 to 40 keV. Having the absorbance spectrum available for each pixel, we are able, a posteriori, to produce images by edge subtraction for any given element. In this way high contrast, element-specific, images can be obtained. Because of the high energy-resolution a much simpler edge subtraction algorithm can be applied. We also used principal-component imaging to obtain, in a more automated way, images with high contrast. Some of these images can easily be attributed to specific elements. It turns out that preprocessing of the spectral data is crucial for the success of the multivariate image processing. |
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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 |
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Editor |
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Language |
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Wos |
000299842000008 |
Publication Date |
2011-07-14 |
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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 |
1618-2642; 1618-2650 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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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 @ admin @ c:irua:96200 |
Serial |
8394 |
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Permanent link to this record |
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Author |
Swaenen, M.; Stefaniak, E.A.; Frost, R.; Worobiec, A.; Van Grieken, R. |
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Title |
Investigation of inclusions trapped inside Libyan desert glass by Raman microscopy |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
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Volume |
397 |
Issue |
7 |
Pages |
2659-2665 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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Abstract |
Several specimens of Libyan desert glass (LDG), an enigmatic natural glass from Egypt, were subjected to investigation by micro-Raman spectroscopy. The spectra of inclusions inside the LDG samples were successfully measured through the layers of glass and the mineral species were identified on this basis. The presence of cristobalite as typical for high-temperature melt products was confirmed, together with co-existing quartz. TiO2 was determined in two polymorphic species rutile and anatase. Micro-Raman spectroscopy proved also the presence of minerals unusual for high-temperature glasses such as anhydrite and aragonite. |
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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 |
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Editor |
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Language |
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Wos |
000280122100004 |
Publication Date |
2010-01-26 |
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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 |
1618-2642; 1618-2650 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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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 @ admin @ c:irua:83276 |
Serial |
8125 |
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Permanent link to this record |
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Author |
Bugani, S.; Modugno, F.; Lucejko, J.J.; Giachi, G.; Cagno, S.; Cloetens, P.; Janssens, K.; Morselli, L. |
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Title |
Study on the impregnation of archaeological waterlogged wood with consolidation treatments using synchrotron radiation microtomography |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
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Volume |
395 |
Issue |
7 |
Pages |
1977-1985 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
In favourable conditions of low temperature and low oxygen concentration, archaeological waterlogged wooden artefacts, such as shipwrecks, can survive with a good state of preservation. Nevertheless, anaerobic bacteria can considerably degrade waterlogged wooden objects with a significant loss in polysaccharidic components. Due to these decay processes, wood porosity and water content increase under ageing. In such conditions, the conservation treatments of archaeological wooden artefacts often involve the replacement of water with substances which fill the cavities and help to prevent collapse and stress during drying. The treatments are very often expensive and technically difficult, and their effectiveness very much depends on the chemical and physical characteristics of the substances used for impregnation. Also important are the degree of cavity-filling, penetration depth and distribution in the structure of the wood. In this study, the distribution in wood cavities of some mixtures based on polyethylene glycols and colophony, used for the conservation of waterlogged archaeological wood, was investigated using synchrotron radiation X-ray computed microtomography (SR-A mu CT). This non-destructive imaging technique was useful for the study of the degraded waterlogged wood and enabled us to visualise the morphology of the wood and the distribution of the materials used in the wood treatments. The study has shown how deposition is strictly related to the dimension of the wooden cavities. The work is currently proceeding with the comparison of synchrotron observations with the data of the solutions viscosity and with those of the properties imparted to the wood by the treatments. |
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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 |
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Editor |
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Language |
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Wos |
000272017000005 |
Publication Date |
2009-09-16 |
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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 |
1618-2642 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.431 |
Times cited |
30 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.431; 2009 IF: 3.480 |
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Call Number |
UA @ admin @ c:irua:94493 |
Serial |
5853 |
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Permanent link to this record |
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Author |
Janssens, K.; van Espen, P.; Van 't dack, L. |
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Title |
Euroanalysis 14: the European Conference on Analytical Chemistry |
Type |
Editorial |
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Year |
2008 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
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Volume |
391 |
Issue |
4 |
Pages |
1107-1108 |
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Keywords |
Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3) |
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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 |
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Editor |
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Language |
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Wos |
000256088700001 |
Publication Date |
2008-05-05 |
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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 |
1618-2642 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.431 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.431; 2008 IF: 3.328 |
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Call Number |
UA @ admin @ c:irua:69316 |
Serial |
5608 |
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Permanent link to this record |
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Author |
Jaroszewicz, J.; de Nolf, W.; Janssens, K.; Michalski, A.; Falkenberg, G. |
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Title |
Advantages of combined mu-XRF and mu-XRD for phase characterization of Ti-B-C ceramics compared with conventional X-ray diffraction |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
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Volume |
391 |
Issue |
4 |
Pages |
1129-1133 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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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 |
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Editor |
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Language |
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Wos |
000256088700005 |
Publication Date |
2008-05-05 |
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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 |
1618-2642 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.431 |
Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.431; 2008 IF: 3.328 |
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Call Number |
UA @ admin @ c:irua:69317 |
Serial |
5459 |
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Permanent link to this record |
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Author |
Avigo, D.; Godoi, A.F.L.; Janissek, P.R.; Makarovska, Y.; Krata, A.; Potgieter-Vermaak, S.; Alfoldy, B.; Van Grieken, R.; Godoi, R.H.M. |
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Title |
Particulate matter analysis at elementary schools in Curitiba, Brazil |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
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Volume |
391 |
Issue |
4 |
Pages |
1459-1468 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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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 |
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Editor |
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Language |
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Wos |
000256088700043 |
Publication Date |
2008-03-24 |
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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 |
1618-2642; 1618-2650 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:68797 |
Serial |
8360 |
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Permanent link to this record |
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Author |
Bugani, S.; Camaiti, M.; Morselli, L.; Van de Casteele, E.; Janssens, K. |
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Title |
Investigating morphological changes in treated vs. untreated stone building materials by x-ray micro-CT |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
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Volume |
391 |
Issue |
4 |
Pages |
1343-1350 |
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Keywords |
A1 Journal article; Vision lab; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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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 |
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Editor |
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Language |
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Wos |
000256088700030 |
Publication Date |
2008-03-14 |
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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 |
1618-2642 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.431 |
Times cited |
25 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.431; 2008 IF: 3.328 |
|
|
Call Number |
UA @ admin @ c:irua:69319 |
Serial |
5673 |
|
Permanent link to this record |
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|
|
|
Author |
Cagno, S.; Janssens, K.; Mendera, M. |
|
|
Title |
Compositional analysis of Tuscan glass samples: in search of raw materials fingerprints |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
|
|
Volume |
391 |
Issue |
4 |
Pages |
1389-1395 |
|
|
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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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 |
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Editor |
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Language |
|
Wos |
000256088700035 |
Publication Date |
2008-02-25 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1618-2642 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.431 |
Times cited |
26 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.431; 2008 IF: 3.328 |
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|
Call Number |
UA @ admin @ c:irua:69320 |
Serial |
5545 |
|
Permanent link to this record |
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Author |
Martens, T.; Bogaerts, A.; Brok, W.; van Dijk, J. |
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|
Title |
Computer simulations of a dielectric barrier discharge used for analytical spectrometry |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
|
|
Volume |
388 |
Issue |
8 |
Pages |
1583-1594 |
|
|
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 |
Berlin |
Editor |
|
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|
Language |
|
Wos |
000248373300005 |
Publication Date |
2007-04-18 |
|
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1618-2642;1618-2650; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.431 |
Times cited |
28 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.431; 2007 IF: 2.867 |
|
|
Call Number |
UA @ lucian @ c:irua:65036 |
Serial |
466 |
|
Permanent link to this record |
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Author |
Neyts, E.C.; Bogaerts, A. |
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Title |
Combining molecular dynamics with Monte Carlo simulations : implementations and applications |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Theoretical chemistry accounts : theory, computation, and modeling |
Abbreviated Journal |
Theor Chem Acc |
|
|
Volume |
132 |
Issue |
2 |
Pages |
1320-12 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo. |
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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 |
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Editor |
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Language |
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Wos |
000318294700010 |
Publication Date |
2012-12-19 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1432-881X;1432-2234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.89 |
Times cited |
27 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.89; 2013 IF: 2.143 |
|
|
Call Number |
UA @ lucian @ c:irua:104725 |
Serial |
404 |
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Permanent link to this record |
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|
|
Author |
Phung, Q.M.; Vancoillie, S.; Delabie, A.; Pourtois, G.; Pierloot, K. |
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|
Title |
Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition : a comparative study of dissociation enthalpies |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Theoretical chemistry accounts : theory, computation, and modeling |
Abbreviated Journal |
Theor Chem Acc |
|
|
Volume |
131 |
Issue |
7 |
Pages |
1238 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
RuCp2 (ruthenocene) and RuCpPy (cyclopentadienyl pyrrolyl ruthenium) complexes are used in ruthenium (Ru) atomic layer deposition (ALD) but exhibit a markedly different reactivity with respect to the substrate and co-reactant. In search of an explanation, we report here the results of a comparative study of the heterolytic and homolytic dissociation enthalpy of these two ruthenium complexes, making use of either density functional theory (DFT) or multiconfigurational perturbation theory (CASPT2). While both methods predict distinctly different absolute dissociation enthalpies, they agree on the relative values between both molecules. A reduced heterolytic dissociation enthalpy is obtained for RuCpPy compared to RuCp2, although the difference obtained from CASPT2 (19.9 kcal/mol) is slightly larger than the one obtained with any of the DFT functionals (around 17 kcal/mol). Both methods also agree on the more pronounced stability of the Cp- ligand in RuCpPy than in RuCp2 (by around 9 kcal/mol with DFT and by 6 kcal/mol with CASPT2). |
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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 |
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Editor |
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Language |
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Wos |
000307274300003 |
Publication Date |
2012-07-07 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1432-881X;1432-2234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.89 |
Times cited |
5 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.89; 2012 IF: 2.233 |
|
|
Call Number |
UA @ lucian @ c:irua:101139 |
Serial |
2935 |
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Permanent link to this record |
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|
|
Author |
Robberecht, H.; Deelstra, H.; Van Grieken, R. |
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|
Title |
Determination of selenium in blood components by X-ray emission spectrometry |
Type |
A1 Journal article |
|
Year |
1990 |
Publication |
Biological trace element research |
Abbreviated Journal |
|
|
|
Volume |
25 |
Issue |
3 |
Pages |
149-185 |
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Keywords |
A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
|
Abstract |
Sampling, storing, sample pretreatment, and experimental conditions for selenium (Se) determination in human serum, plasma, and whole blood by X-ray emission spectrometric (XRS) methods are described. Concentration levels in these biological fluids, found by this technique, are discussed and compared to values found by other techniques for the same healthy population group in the same area. XRS analysis of blood from patients with various pathological conditions is reviewed, with special attention to the relation of Se with the concentration level of other essential or nonessential trace elements. |
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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 |
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Editor |
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Language |
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Wos |
A1990DT88700001 |
Publication Date |
2008-11-18 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0163-4984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:116798 |
Serial |
7788 |
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Permanent link to this record |
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Author |
Vandeputte, D.F.; Ameloot, P.C.; Cleymaet, R.; Coomans, D.; Van Grieken, R.E. |
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|
Title |
Localization of lead and fluoride in cultured tooth germs by laser microprobe mass analysis |
Type |
A1 Journal article |
|
Year |
1990 |
Publication |
Biological trace element research |
Abbreviated Journal |
|
|
|
Volume |
23 |
Issue |
|
Pages |
133-144 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
|
Abstract |
Trace elements can influence dental health, possibly by altering tooth resistance during preeruptive development. Therefore, it was investigated whether lead and fluoride would be incorporated into the calcifying matrices or the cellular parts of tooth germs in vitro. Using laser microprobe mass analysis, the localization of lead and fluoride was studied in the different layers or tooth germs that had been cultured in a medium to which PbCl2 of NaF had been added in different concentrations. Both elements could only be detected in the dentine layer. Hence, the enamel organ in the secretory stage of tooth development excludes lead and fluoride from the enamel, even when enamel formation by the ameloblasts is visibly disturbed. Furthermore, there seemed to be a process of saturation in the accumulation of lead and fluoride in the dentine. |
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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 |
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Editor |
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Language |
|
Wos |
|
Publication Date |
2008-06-13 |
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|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0163-4984 |
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:116797 |
Serial |
8182 |
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Permanent link to this record |
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Author |
Verbueken, A.H.; van de Vijver, F.L.; Visser, W.J.; Roels, F.; Van Grieken, R.; de Broe, M.E. |
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|
Title |
Use of laser microprobe mass analysis (LAMMA) for localizing multiple elements in soft and hard tissues |
Type |
A1 Journal article |
|
Year |
1987 |
Publication |
Biological trace element research |
Abbreviated Journal |
|
|
|
Volume |
13 |
Issue |
|
Pages |
397-416 |
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|
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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|
Abstract |
The potential of laser microprobe mass analysis (LAMMA) as a sensitive microanalytical technique was explored in applications relevant to nephrology. Aluminum and associated elements, such as iron, were localized in fresh tissue biopsies obtained from uremic patients treatment by chronic hemodialysis. The LAMMA was applied to serum, liver, bone, and parathyroid glands of such patients. In addition, we used LAMMA to evaluate the specificity and sensitivity of routine histochemistry, in particular on human bone sections stained by the aluminon method. The high, multielemental sensitivity and molecular microprobe potential of LAMMA established important advantages over other microchemical methods forin situ analysis at the micron level in histological sections. |
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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 |
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Editor |
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Language |
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Wos |
A1987L016000036 |
Publication Date |
2007-12-31 |
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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 |
0163-4984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:116796 |
Serial |
8721 |
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Permanent link to this record |
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|
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Author |
Van Grieken, R.; Speecke, A.; Hoste, J. |
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|
Title |
Spatial neutron flux distributions around A 14 MeV neutron generator |
Type |
A3 Journal article |
|
Year |
1972 |
Publication |
Journal of radioanalytical chemistry |
Abbreviated Journal |
|
|
|
Volume |
10 |
Issue |
1 |
Pages |
95-104 |
|
|
Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
|
Abstract |
The neutron flux distribution in the vicinity of 30, 20 and 10 mm diameter targets is measured by irradiating concentric ring-type iron monitors at different distances from the target and counting the induced56Mn activity. Considering the many uncertainties, satisfactory agreement was found between theory and experiment. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
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Language |
|
Wos |
|
Publication Date |
2006-11-07 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0134-0719; 2064-2857 |
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:116452 |
Serial |
8567 |
|
Permanent link to this record |
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|
|
|
Author |
Van Grieken, R.; Speecke, A.; Hoste, J. |
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Title |
Geometry errors in 14 MeV neutron activation analysis |
Type |
A3 Journal article |
|
Year |
1973 |
Publication |
Journal of radioanalytical chemistry |
Abbreviated Journal |
|
|
|
Volume |
13 |
Issue |
1 |
Pages |
225-233 |
|
|
Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
|
Abstract |
The effects of inaccurate sample sizes and sample positioning on 14 MeV neutron activation analysis results are estimated for 30, 20 and 10 mm diameter targets. It appears that axial positioning is the most critical parameter and that using a larger tritium target will yield an overall improvement of the reproducibility. |
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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 |
|
Editor |
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Language |
|
Wos |
|
Publication Date |
2006-10-11 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0134-0719; 2064-2857 |
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:116453 |
Serial |
7999 |
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Permanent link to this record |
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Author |
Van Schandevijl, R.; Van Grieken, R.; Hoste, J. |
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Title |
The half-life of 28Al |
Type |
A3 Journal article |
|
Year |
1971 |
Publication |
Journal of radioanalytical chemistry |
Abbreviated Journal |
|
|
|
Volume |
9 |
Issue |
1 |
Pages |
55-60 |
|
|
Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
|
Abstract |
The half-life of28Al was redetermined on aluminium samples of different origin. Three different counting techniques were applied. The availability of highly purified samples (up to 99.9999%), the use of very fast electronic counting equipment and a complete automatisation allowed a good precision to be obtained in the final result of 2.2405 min. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
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Editor |
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Language |
|
Wos |
|
Publication Date |
2006-10-11 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0134-0719; 2064-2857 |
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:116451 |
Serial |
8016 |
|
Permanent link to this record |
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|
|
Author |
Van Grieken, R.; Speecke, A.; Hoste, J. |
|
|
Title |
Simultaneous determination of silicon and phosphorus in cast iron by 14 MeV neutron activation analysis |
Type |
A3 Journal article |
|
Year |
1970 |
Publication |
Journal of radioanalytical chemistry |
Abbreviated Journal |
|
|
|
Volume |
6 |
Issue |
2 |
Pages |
385-398 |
|
|
Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
|
Abstract |
A fast (10 min), non-destructive simultaneous determination of silicon and phosphorus in cast iron and steel by 14 MeV neutron activation was developed. The 1.78 MeV28Al activity (T=2.24 min) induced by the reaction28Si(n, p)28Al is counted on a NaI(Tl) detector. Two measurements are made to correct for the 1.81 MeV56Mn activity (T=2.58 hr) from the iron matrix. However,28Al is also produced via31P(n, α)28Al. By (n, 2n) reaction, phosphorus yields also30P (T=2.6 min), the 0.511 MeV annihilation radiation of which is counted by two opposite NaI(Tl) detectors in coincidence. Again, two successive coincidence measurements are carried out in order to take into account the53Fe activity (β+; T=8.9 min) from54Fe(n, 2n)53Fe. The28Al measurement is appropriately corrected via the computed phosphorus content. An oxygen flux monitor was used to normalize to the same flux. Nuclear interferences have been examined. Special attention has been paid to the presence of copper. The standard deviation for phosphorus being as high as ca. 0.09% P for a single determination, this technique can only be practical as an independent phosphorus analysis for high phosphorus cast irons. The precision on the28Al measurement is 5% relative for 0.2% Si and 2.5% above 1% Si. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
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|
|
Language |
|
Wos |
|
Publication Date |
2006-10-11 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0134-0719; 2064-2857 |
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:116450 |
Serial |
8528 |
|
Permanent link to this record |
|
|
|
|
Author |
Subramanian, V.; Van Grieken, R.; Van 't dack, L. |
|
|
Title |
Heavy metals distribution in the sediments of Ganges and Brahmaputra rivers |
Type |
A1 Journal article |
|
Year |
1987 |
Publication |
Environmental geology |
Abbreviated Journal |
|
|
|
Volume |
9 |
Issue |
2 |
Pages |
93-103 |
|
|
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
|
Abstract |
Bed sediments were collected from the entire region of the Ganges basin and some parts of the Brahmaputra. In addition, selected stations were sampled for suspended sediments as well. The samples were analysed for a number of heavy metals (Fe, Mn, Ni, Cr, Cu, and Zn) by the thin-film energy dispersive X-ray fluorescence technique. There are pronounced temporal and spatial variations in the heavy metals distributions. Suspended sediments are 510 times richer than the bed sediments. None of the tributaries contribute significant heavy metal load, but around urban areas in Yamuna (tributary of Ganges), very high levels due to the distribution from the drainage network are observed. Compared to the Brahmaputra, the distribution and fractionation of heavy metals in the Ganges sediments are more erratic and highly variable. All the metals considered show high correlation among themselves. Given the high flux of suspended sediments from the Himalayan rivers (nearly 20% of the global flux), the worldwide budget for heavy metal transport may need to be suitably revised. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
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|
|
Language |
|
Wos |
A1987F245600004 |
Publication Date |
2006-07-30 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0943-0105 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:111507 |
Serial |
8024 |
|
Permanent link to this record |
|
|
|
|
Author |
Eltayeb, M.A.H.; Van Grieken, R.E. |
|
|
Title |
Preconcentration and XRF-determination of heavy metals in hair from Sudanese populations |
Type |
A1 Journal article |
|
Year |
1989 |
Publication |
Journal of radioanalytical and nuclear chemistry |
Abbreviated Journal |
|
|
|
Volume |
131 |
Issue |
2 |
Pages |
331-342 |
|
|
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
|
Abstract |
Energy-dispersive X-ray fluorescence analysis was applied for the analysis of hair. The hair samples were digested in a mixture of nitric and perchloric acid and the heavy metals were precipitated with ammonium pyrrolidine dithiocarbamate. The accuracy, precision and recovery of the method for the elements Fe, Ni, Cu, Zn and Pb were evaluated through the analysis of a standard hair sample. The procedure was applied to the analysis of hair from an occupationally exposed group of Sudanese workers and a control group. The hair of the exposed group showed a range of 80550 ppm Fe, 612 ppm Cu, 57190 ppm Zn and 703700 ppm Pb, while that of the control group had a range of 60310 ppm Fe, 722 ppm Cu, 89170 ppm Zn and 317 ppm Pb. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
A1989AL77700009 |
Publication Date |
2005-08-12 |
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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 |
0236-5731; 1588-2780 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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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 @ admin @ c:irua:116816 |
Serial |
8399 |
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Permanent link to this record |
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Author |
Michel, K.H. |
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Title |
Free energy and orientational phase transition in solid C60 |
Type |
A1 Journal article |
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Year |
1992 |
Publication |
Zeitschrift für Physik: B |
Abbreviated Journal |
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Volume |
88 |
Issue |
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Pages |
71-78 |
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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 |
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Editor |
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Language |
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Wos |
A1992JB10700009 |
Publication Date |
2005-04-28 |
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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 |
0722-3277;1434-6036; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
33 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:2967 |
Serial |
1275 |
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Permanent link to this record |
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Author |
Schryvers, D.; Van Tendeloo, G.; van Landuyt, J.; Amelinckx, S. |
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Title |
Some examples of electron microscopy studies of microstructures and phase transitions in solids |
Type |
A1 Journal article |
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Year |
1995 |
Publication |
Meccanica |
Abbreviated Journal |
Meccanica |
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Volume |
30 |
Issue |
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Pages |
433-438 |
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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 |
Milano |
Editor |
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Language |
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Wos |
A1995TD08800003 |
Publication Date |
2005-04-21 |
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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 |
0025-6455;1572-9648; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
1.949 |
Times cited |
1 |
Open Access |
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Notes |
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Approved |
CHEMISTRY, PHYSICAL 77/144 Q3 # MATHEMATICS, INTERDISCIPLINARY 19/101 Q1 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 17/35 Q2 # |
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Call Number |
UA @ lucian @ c:irua:13170 |
Serial |
3054 |
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Permanent link to this record |
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Author |
Oleshko, V.; Volkov, V.; Gijbels, R.; Jacob, W.; Vargaftik, M.; Moiseev, I.; Van Tendeloo, G. |
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Title |
High-resolution electron microscopy and electron energy-loss spectroscopy of giant palladium clusters |
Type |
A1 Journal article |
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Year |
1995 |
Publication |
Zeitschrift für Physik : D : atoms, molecules and clusters |
Abbreviated Journal |
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Volume |
34 |
Issue |
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Pages |
283-291 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); 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 |
Berlin |
Editor |
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Language |
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Wos |
A1995RY37000010 |
Publication Date |
2005-04-12 |
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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 |
0178-7683;1434-6079; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
22 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:12276 |
Serial |
1444 |
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Permanent link to this record |
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Author |
Theuns, T.; Michel, K.H. |
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Title |
Free energy and structural phase transitions in mixed crystals: a microscopic derivation |
Type |
A1 Journal article |
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Year |
1992 |
Publication |
Zeitschrift für Physik: B |
Abbreviated Journal |
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Volume |
86 |
Issue |
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Pages |
125-131 |
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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 |
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Editor |
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Language |
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Wos |
A1992GV45100019 |
Publication Date |
2005-03-26 |
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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 |
0722-3277;1434-6036; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
1 |
Open Access |
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|
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Notes |
|
Approved |
no |
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Call Number |
UA @ lucian @ c:irua:44748 |
Serial |
1276 |
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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 and molecular structure of solid C60 |
Type |
A1 Journal article |
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Year |
1993 |
Publication |
Zeitschrift für Physik : B : condensed matter |
Abbreviated Journal |
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Volume |
92 |
Issue |
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Pages |
323-330 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The crystal field in the orientationally disordered phase of C90-fullerite is derived from an intermolecular potential model, which takes into account the geometric difference between double bonds and single bonds. The molecules are modelled as rigid bodies, atoms and single bonds are treated as single interaction centers, while double bonds are described by a distribution of interaction centers along the bond. The crystal field is expanded in terms of cubic rotator functions. The calculated expansion coefficients are compared with empirical values derived from diffraction data. The angular dependence of the crystal field, resulting from an anticlockwise rotation of the molecule around the [111] axis, exhibits an absolute and a secondary minimum at angles of 98-degrees and 38-degrees respectively. The self interaction of the molecule in a deformable lattice is investigated. |
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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 |
Berlin |
Editor |
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Language |
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Wos |
A1993MC88000005 |
Publication Date |
2005-03-25 |
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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 |
0722-3277;1434-6036; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
25 |
Open Access |
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Notes |
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Approved |
PHYSICS, CONDENSED MATTER 11/54 Q1 # |
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Call Number |
UA @ lucian @ c:irua:5777 |
Serial |
553 |
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Permanent link to this record |