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Records |
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Author  |
Massobrio, C.; Djimbi, D.M.; Matsubara, M.; Scipioni, R.; Boero, M. |
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Title |
Stability of Ge12C48 and Ge20C40 heterofullerenes : a first principles molecular dynamics study |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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| |
Volume |
556 |
Issue |
|
Pages |
163-167 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
By using first-principles molecular dynamics, we address the issue of structural stability for the C-60 Ge-m(m) family of doped heterofullerenes through a set of calculations targeting C48Ge12 and C40Ge20. Three kinds of theoretical tools are employed: (a) static structural optimization, (b) a bonding analysis based on localized orbitals (Wannier wavefunctions and centers) and (c) first-principles molecular dynamics at finite temperature. This latter tool allows concluding that the segregated form of C40Ge20 is less stable than its Si-based counterpart. However, the non-segregated forms of C40Ge20 and C40Si20 have comparable stabilities at finite temperatures. (C) 2012 Elsevier B. V. All rights reserved. |
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Corporate Author |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000313644100032 |
Publication Date |
2012-11-28 |
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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 |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.815 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
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Call Number |
UA @ lucian @ c:irua:110085 |
Serial |
3132 |
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| Permanent link to this record |
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Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
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Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule |
Type |
A1 Journal article |
| |
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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| |
Volume |
222 |
Issue |
|
Pages |
517-523 |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
A1994NN02600016 |
Publication Date |
2002-07-25 |
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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 |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.897 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:10255 |
Serial |
36 |
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| Permanent link to this record |
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Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
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Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules |
Type |
A1 Journal article |
| |
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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| |
Volume |
226 |
Issue |
5/6 |
Pages |
475-483 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1994PE00500008 |
Publication Date |
2002-07-25 |
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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 |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.897 |
Times cited |
46 |
Open Access |
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Notes |
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Approved |
no |
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| |
Call Number |
UA @ lucian @ c:irua:10256 |
Serial |
37 |
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| Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R.; Almlöf, J. |
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Title |
Structure and infrared spectroscopy of the C11 molecule |
Type |
A1 Journal article |
| |
Year |
1991 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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| |
Volume |
187 |
Issue |
|
Pages |
367-386 |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
A1991GX46000005 |
Publication Date |
2002-07-25 |
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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 |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.897 |
Times cited |
42 |
Open Access |
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Notes |
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Approved |
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Call Number |
UA @ lucian @ c:irua:718 |
Serial |
3281 |
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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 |
| |
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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| |
Volume |
94 |
Issue |
|
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 |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
Accurate ab initio quartic force fields and thermochemistry of FNO and CINO |
Type |
A1 Journal article |
| |
Year |
1994 |
Publication |
The journal of physical chemistry |
Abbreviated Journal |
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| |
Volume |
98 |
Issue |
44 |
Pages |
11394-11400 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The quartic force fields of FNO and CINO have been computed at the CCSD(T)/cc-pVTZ level. Using an ''augmented'' basis set dramatically improves results for FNO but has no significant effect for CINO. The best computed force field for FNO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and CINO. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
A1994PP89400022 |
Publication Date |
2005-03-15 |
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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 |
0022-3654;1541-5740; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
21 |
Open Access |
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Notes |
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Approved |
no |
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| |
Call Number |
UA @ lucian @ c:irua:12310 |
Serial |
44 |
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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 |
| |
Year |
1991 |
Publication |
Journal of computational chemistry |
Abbreviated Journal |
J Comput Chem |
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Volume |
12 |
Issue |
|
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 |
|
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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| |
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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 |
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| |
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 |
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Wos |
A1992HU55700047 |
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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.952 |
Times cited |
59 |
Open Access |
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| |
Notes |
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Approved |
no |
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| |
Call Number |
UA @ lucian @ c:irua:4195 |
Serial |
1206 |
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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 |
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 |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.952 |
Times cited |
22 |
Open Access |
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| |
Notes |
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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 |
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 |
| |
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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| |
Volume |
95 |
Issue |
|
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 |
|
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 |
|
| |
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 |
| |
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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| |
Volume |
95 |
Issue |
|
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 |
|
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 |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:719 |
Serial |
2437 |
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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 |
On the structure, stability and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2 |
Type |
A1 Journal article |
| |
Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
193 |
Issue |
4 |
Pages |
243-250 |
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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 |
Amsterdam |
Editor |
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Language |
|
Wos |
A1992HZ32800007 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.897 |
Times cited |
42 |
Open Access |
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|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:4194 |
Serial |
2455 |
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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 |
Potential energy surface of B4 and the total atomization energies of B2, B3 and B4 |
Type |
A1 Journal article |
| |
Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
189 |
Issue |
6 |
Pages |
529-536 |
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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 |
Amsterdam |
Editor |
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| |
Language |
|
Wos |
A1992HF18100008 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.897 |
Times cited |
50 |
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:4193 |
Serial |
2685 |
|
| Permanent link to this record |
| |
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| |
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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| |
Title |
The rotational partition function of the symmetric top and the effect of K doubling thereon |
Type |
A1 Journal article |
| |
Year |
1991 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
187 |
Issue |
|
Pages |
375-386 |
|
| |
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 |
Amsterdam |
Editor |
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| |
Language |
|
Wos |
A1991GX46000006 |
Publication Date |
0000-00-00 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.897 |
Times cited |
6 |
Open Access |
|
|
| |
Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 38/271 Q1 # METALLURGY & METALLURGICAL ENGINEERING 2/73 Q1 # |
|
| |
Call Number |
UA @ lucian @ c:irua:713 |
Serial |
2931 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. |
|
| |
Title |
Structures and thermochemistry of B3N3 and B4N4 |
Type |
A1 Journal article |
| |
Year |
1995 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
232 |
Issue |
|
Pages |
289-294 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
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 |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
A1995QC33700018 |
Publication Date |
2002-07-26 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.897 |
Times cited |
35 |
Open Access |
|
|
| |
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
|
| |
Call Number |
UA @ lucian @ c:irua:12278 |
Serial |
3320 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Martens, T.; Mihailova, D.; van Dijk, J.; Bogaerts, A. |
|
| |
Title |
Theoretical characterization of an atmospheric pressure glow discharge used for analytical spectrometry |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
|
| |
Volume |
81 |
Issue |
21 |
Pages |
9096-9108 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
We have investigated the plasma processes in an atmospheric pressure glow discharge (APGD) in He used for analytical spectrometry by means of fluid and Monte Carlo (MC) simulations. Typical results include the potential and electric field distributions in the plasma, the density profiles of the various plasma species throughout the discharge, the mean electron energy, as well as the rates of the various collision processes in the plasma, and the relative importance of the different production and loss rates for the various species. The similarities and differences with low-pressure glow discharges are discussed. The main differences are a very small cathode dark space region and a large positive column as well as the dominant role of molecular ions. Some characteristic features of the APGD, such as the occurrence of the different spatial zones in the discharge, are illustrated, with links to experimental observations. |
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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 |
Washington, D.C. |
Editor |
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| |
Language |
|
Wos |
000276191900062 |
Publication Date |
2009-10-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-2700;1520-6882; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.32 |
Times cited |
15 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 6.32; 2009 IF: 5.214 |
|
| |
Call Number |
UA @ lucian @ c:irua:79554 |
Serial |
3604 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Martens, T.; Bogaerts, A.; Brok, W.; van Dijk, J. |
|
| |
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) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
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| |
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
| |
Language |
|
Wos |
000248373300005 |
Publication Date |
2007-04-18 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
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 |
| |
|
| |
|
Author |
Martens, J.A.; Bogaerts, A.; De Kimpe, N.; Jacobs, P.A.; Marin, G.B.; Rabaey, K.; Saeys, M.; Verhelst, S. |
|
| |
Title |
The Chemical Route to a Carbon Dioxide Neutral World |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
|
| |
Volume |
10 |
Issue |
10 |
Pages |
1039-1055 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Excessive CO2 emissions in the atmosphere from anthropogenic activity can be divided into point sources and diffuse sources. The capture of CO2 from flue gases of large industrial installations and its conversion into fuels and chemicals with fast catalytic processes seems technically possible. Some emerging technologies are already being demonstrated on an industrial scale. Others are still being tested on a laboratory or pilot scale. These emerging chemical technologies can be implemented in a time window ranging from 5 to 20 years. The massive amounts of energy needed for capturing processes and the conversion of CO2 should come from low-carbon energy sources, such as tidal, geothermal, and nuclear energy, but also, mainly, from the sun. Synthetic methane gas that can be formed from CO2 and hydrogen gas is an attractive renewable energy carrier with an existing distribution system. Methanol offers advantages as a liquid fuel and is also a building block for the chemical industry. CO2 emissions from diffuse sources is a difficult problem to solve, particularly for CO2 emissions from road, water, and air transport, but steady progress in the development of technology for capturing CO2 from air is being made. It is impossible to ban carbon from the entire energy
supply of mankind with the current technological knowledge, but a transition to a mixed carbon–hydrogen economy can reduce net CO2 emissions and ultimately lead to a CO2-neutral world. |
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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 |
000398182800002 |
Publication Date |
2017-02-24 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1864-5631 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
7.226 |
Times cited |
75 |
Open Access |
OpenAccess |
|
| |
Notes |
This paper is written by members of the Royal Flemish Academy of Belgium for Science and the Arts (KVAB) and external experts. KVAB is acknowledged for supporting the writing and publishing of this viewpoint. Valuable suggestions made by colleagues Jan Kretzschmar, Stan Ulens, and Luc Sterckx are highly appreciated. Special thanks go to Mr. Bert Seghers and Mrs. N. Boelens of KVAB for practical assistance. Mr. Tim Lacoere is acknowledged for graphic design and layout of the figures, and Steven Heylen and Elke Verheyen are acknowledged for data collection and editorial assistance. |
Approved |
Most recent IF: 7.226 |
|
| |
Call Number |
PLASMANT @ plasmant @ c:irua:141916 |
Serial |
4532 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Markowicz, A.A.; Van Grieken, R.E. |
|
| |
Title |
Atomic number correction in electron probe X-ray microanalysis of curved samples and particles |
Type |
A1 Journal article |
| |
Year |
1984 |
Publication |
Analytical chemistry |
Abbreviated Journal |
|
|
| |
Volume |
56 |
Issue |
14 |
Pages |
2798-2801 |
|
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
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 |
|
Editor |
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|
| |
Language |
|
Wos |
A1984TU34600040 |
Publication Date |
2005-03-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-2700; 5206-882x |
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:116519 |
Serial |
7535 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Markowicz, A.A.; Van Grieken, R.E. |
|
| |
Title |
Composition dependence of Bremsstrahlung background in electron-probe x-ray microanalysis |
Type |
A1 Journal article |
| |
Year |
1984 |
Publication |
Analytical chemistry |
Abbreviated Journal |
|
|
| |
Volume |
56 |
Issue |
12 |
Pages |
2049-2051 |
|
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
A1984TL48800021 |
Publication Date |
2005-03-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-2700; 5206-882x |
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:116518 |
Serial |
7704 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Markowicz, A.A.; Van Grieken, R.E. |
|
| |
Title |
X-ray spectrometry |
Type |
A1 Journal article |
| |
Year |
1990 |
Publication |
Analytical chemistry |
Abbreviated Journal |
|
|
| |
Volume |
62 |
Issue |
12 |
Pages |
101r-113r |
|
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
2006-11-06 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-2700; 5206-882x |
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:116527 |
Serial |
8779 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Markowicz, A.A.; Van Grieken, R.E. |
|
| |
Title |
X-ray spectrometry |
Type |
A1 Journal article |
| |
Year |
1988 |
Publication |
Analytical chemistry |
Abbreviated Journal |
|
|
| |
Volume |
60 |
Issue |
12 |
Pages |
28r-42r |
|
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
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Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
2005-03-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-2700; 5206-882x |
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:116525 |
Serial |
8780 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Markowicz, A.A.; Van Grieken, R.E. |
|
| |
Title |
X-ray spectrometry |
Type |
A1 Journal article |
| |
Year |
1986 |
Publication |
Analytical chemistry |
Abbreviated Journal |
|
|
| |
Volume |
58 |
Issue |
5 |
Pages |
279r-294r |
|
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
2005-03-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-2700; 5206-882x |
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:116523 |
Serial |
8781 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Markowicz, A.A.; Van Grieken, R.E. |
|
| |
Title |
X-ray spectrometry |
Type |
A1 Journal article |
| |
Year |
1984 |
Publication |
Reviews in analytical chemistry |
Abbreviated Journal |
|
|
| |
Volume |
56 |
Issue |
|
Pages |
241r-250r |
|
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
|
|
| |
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 |
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|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0048-752x |
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:116709 |
Serial |
8782 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Markowicz, A.A.; Storms, H.M.; Van Grieken, R.E. |
|
| |
Title |
Absorption correction in electron probe x-ray microanalysis of thin samples |
Type |
A1 Journal article |
| |
Year |
1986 |
Publication |
Analytical chemistry |
Abbreviated Journal |
|
|
| |
Volume |
58 |
Issue |
7 |
Pages |
1282-1285 |
|
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
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 |
|
Editor |
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| |
Language |
|
Wos |
A1986C594100007 |
Publication Date |
2005-03-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-2700; 5206-882x |
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:116524 |
Serial |
7409 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Markowicz, A.A.; Storms, H.M.; Van Grieken, R.E. |
|
| |
Title |
Bremsstrahlung background in electron-probe X-ray-microanalysis of thin films |
Type |
A1 Journal article |
| |
Year |
1985 |
Publication |
Analytical chemistry |
Abbreviated Journal |
|
|
| |
Volume |
57 |
Issue |
14 |
Pages |
2885-2889 |
|
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
|
|
| |
Address |
|
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
A1985AVD0100033 |
Publication Date |
2005-03-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-2700; 5206-882x |
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:113616 |
Serial |
7567 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Marikutsa, A.; Yang, L.; Rumyantseva, M.; Batuk, M.; Hadermann, J.; Gaskov, A. |
|
| |
Title |
Sensitivity of nanocrystalline tungsten oxide to CO and ammonia gas determined by surface catalysts |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
|
|
| |
Volume |
277 |
Issue |
|
Pages |
336-346 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Nanocrystalline tungsten oxide with variable particle size and surface area was synthesized by aqueous deposition and heat treatment for use in resistive gas sensors. Surface modification with 1 wt.% Pd and Ru was performed by impregnation to improve the sensitivity to CO and ammonia. Acid and oxidation surface sites were evaluated by temperature-programmed techniques using probe molecules. The surface acidity dropped with increasing particle size, and was weakly affected by additives. Lower crystallinity of WO3 and the presence of Ru species favoured temperature-programmed reduction of the materials. Modifying WO3 increased its sensitivity, to CO at ambient condition for modification by Pd and to NH3 at elevated temperature for Ru modification. An in situ infrared study of the gas – solid interaction showed that the catalytic additives change the interaction route of tungsten oxide with the target gases and make the reception of detected molecules independent of the semiconductor oxide matrix. |
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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 |
000453066700042 |
Publication Date |
2018-09-09 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0925-4005 |
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:156219 |
Serial |
8513 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Marikutsa, A.; Krivetskiy, V.; Yashina, L.; Rumyantseva, M.; Konstantinova, E.; Ponzoni, A.; Comini, E.; Abakumov, A.; Gaskov, A. |
|
| |
Title |
Catalytic impact of RuOx clusters to high ammonia sensitivity of tin dioxide |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Sensors and actuators : B : chemical
T2 – 25th Eurosensors Conference, SEP 04-07, 2011, Athens, GREECE |
Abbreviated Journal |
Sensor Actuat B-Chem |
|
| |
Volume |
175 |
Issue |
|
Pages |
186-193 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
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Abstract |
A comparative study of NH3-sensing performance of blank and modified nanocrystal line SnO2 was performed. Tin dioxide modified by ruthenium displayed the highest ammonia sensitivity with a maximum signal at 200 degrees C. The modifier was shown by XPS and EPR to occur in a mixed valence state of oxidized ruthenium distributed between the surface and bulk of tin dioxide nanocrystals. RuOx clustering on SnO2 surface was detected by means of electron microscopy assisted EDX-mapping. The effect of RuOx on tin dioxide interaction with ammonia was studied by temperature-programmed NH3 desorption, simultaneous Kelvin probe and DC-resistance measurements, EPR spectroscopy and analyses of the gas-solid interaction products. The modifier was shown to promote the materials reactivity to NH3 due to the catalytic activity of RuOx. The interaction with ammonia resulted in dipoles formation on the oxide surface along with reducing the grains net surface charge, established from the electron affinity increase and resistance decrease during NH3 exposure. The RuOx-catalyzed gas-solid interaction was deduced to proceed deeper than in the case of non-modified SnO2 and to yield nitrogen oxides (e.g. NO2), as was suggested by the oxidative character of gaseous products of NH3 interaction with RuOx-modified tin dioxide at 200 degrees C. (C) 2012 Elsevier B.V. All rights reserved. |
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Place of Publication |
Lausanne |
Editor |
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Wos |
000312358700033 |
Publication Date |
2012-06-19 |
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Series Issue |
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Edition |
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ISSN |
0925-4005; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.401 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 5.401; 2012 IF: 3.535 |
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Call Number |
UA @ lucian @ c:irua:105985 |
Serial |
293 |
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Author |
Marguí, E.; van Meel, K.; Van Grieken, R.; Buendía, A.; Fontás, C.; Hidalgo, M.; Queralt, I. |
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Title |
Method for the determination of Pd-catalyst residues in active pharmaceutical ingredients by means of high-energy polarized-beam energy dispersive X-ray fluorescence |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Analytical chemistry |
Abbreviated Journal |
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Volume |
81 |
Issue |
4 |
Pages |
1404-1410 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
In medicinal chemistry, Pd is perhaps the most-widely utilized precious metal, as catalyst in reactions which represent key transformations toward the synthesis of new active pharmaceutical ingredients (APIs). The disadvantage of this metal-catalyzed chemistry is that expensive and toxic metal residues are invariably left bound to the desired product. Thus, stringent regulatory guidelines exist for the amount of residual Pd that a drug candidate is allowed to contain. In this work, a rapid and simple method for the determination of Pd in API samples by high-energy polarized-beam energy dispersive X-ray fluorescence spectrometry has been developed and validated according to the specification limits of current legislation (10 mg kg−1 Pd) and the International Conference on Harmonisation of Technical Requirements for Registration of Pharmaceuticals for Human Use (ICH guidelines). Sample and calibration standards preparation includes a first step of homogenization and then, in a second step, the pressing of the powdered material into pellets without any chemical treatment. The use of several synthetic calibration standards made of cellulose to simulate the API matrix appears to be an effective means to obtain reliable calibration curves with a good spread of data points over the working range. With the use of the best measuring conditions, the limit of detection (0.11 mg kg−1 Pd) as well as the limit of quantitation (0.37 mg kg−1 Pd) achieved meet rigorous requirements. The repeatability of the XRF measurement appeared to be less than 2%, while the precision of the whole method was around 7%. Trueness was evaluated by analyzing spiked API samples at the level of the specification limit and calculating the recovery factor, which was better than 95%. To study the applicability of the developed methodology for the intended purpose, three batches of the studied API were analyzed for their Pd content, and the attained results were comparable to those obtained by the daily routine method (acid digestion plus atomic spectroscopy) used in most pharmaceutical laboratories. |
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Wos |
000263319000015 |
Publication Date |
2009-01-22 |
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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 |
0003-2700; 5206-882x |
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:74340 |
Serial |
8220 |
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Author |
Marguí, E.; Fontàs, C.; van Meel, K.; Van Grieken, R.; Queralt, I.; Hidalgo, M. |
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Title |
High-energy polarized-beam energy-dispersive X-ray fluorescence analysis combined with activated thin layers for cadmium determination at trace levels in complex environmental liquid samples |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Analytical chemistry |
Abbreviated Journal |
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Volume |
80 |
Issue |
7 |
Pages |
2357-2364 |
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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 |
000254593500015 |
Publication Date |
2008-03-08 |
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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 |
0003-2700; 5206-882x |
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:68425 |
Serial |
8032 |
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