Records |
Author |
Sisakht, E.T.; Fazileh, F.; Zare, M.H.; Zarenia, M.; Peeters, F.M. |
Title |
Strain-induced topological phase transition in phosphorene and in phosphorene nanoribbons |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
94 |
Issue |
94 |
Pages |
085417 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using the tight-binding (TB) approximation with inclusion of the spin-orbit interaction, we predict a topological phase transition in the electronic band structure of phosphorene in the presence of axial strains. We derive a low-energy TB Hamiltonian that includes the spin-orbit interaction for bulk phosphorene. Applying a compressive biaxial in-plane strain and perpendicular tensile strain in ranges where the structure is still stable leads to a topological phase transition. We also examine the influence of strain on zigzag phosphorene nanoribbons (zPNRs) and the formation of the corresponding protected edge states when the system is in the topological phase. For zPNRs up to a width of 100 nm the energy gap is at least three orders of magnitude larger than the thermal energy at room temperature. |
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 |
000381600800004 |
Publication Date |
2016-08-18 |
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 |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
76 |
Open Access |
|
Notes |
; This work was supported by Ministry of Science, Research and Technology, Iran. M.Z. acknowledges support as a postdoctoral fellow of the Flemish Research Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:135643 |
Serial |
4309 |
Permanent link to this record |
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Author |
Mohammed, M.; Verhulst, A.S.; Verreck, D.; Van de Put, M.; Simoen, E.; Sorée, B.; Kaczer, B.; Degraeve, R.; Mocuta, A.; Collaert, N.; Thean, A.; Groeseneken, G. |
Title |
Electric-field induced quantum broadening of the characteristic energy level of traps in semiconductors and oxides |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
120 |
Issue |
120 |
Pages |
245704 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The trap-assisted tunneling (TAT) current in tunnel field-effect transistors (TFETs) is one of the crucial factors degrading the sub-60 mV/dec sub-threshold swing. To correctly predict the TAT currents, an accurate description of the trap is required. Since electric fields in TFETs typically reach beyond 10(6) V/cm, there is a need to quantify the impact of such high field on the traps. We use a quantum mechanical implementation based on the modified transfer matrix method to obtain the trap energy level. We present the qualitative impact of electric field on different trap configurations, locations, and host materials, including both semiconductors and oxides. We determine that there is an electric-field related trap level shift and level broadening. We find that these electric-field induced quantum effects can enhance the trap emission rates. Published by AIP Publishing. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000392174000028 |
Publication Date |
2016-12-26 |
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 |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
6 |
Open Access |
|
Notes |
; This work was supported by imec's Industrial Affiliation Program. D. Verreck acknowledges the support of a PhD stipend from IWT-Vlaanderen. ; |
Approved |
Most recent IF: 2.068 |
Call Number |
UA @ lucian @ c:irua:141481 |
Serial |
4593 |
Permanent link to this record |
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Author |
Van der Donck, M.; Peeters, F.M.; Van Duppen, B. |
Title |
Transport properties of bilayer graphene in a strong in-plane magnetic field |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
115423 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
A strong in-plane magnetic field drastically alters the low-energy spectrum of bilayer graphene by separating the parabolic energy dispersion into two linear Dirac cones. The effect of this dramatic change on the transport properties strongly depends on the orientation of the in-plane magnetic field with respect to the propagation direction of the charge carriers and the angle at which they impinge on the electrostatic potentials. For magnetic fields oriented parallel to the potential boundaries an additional propagating mode that results from the splitting into Dirac cones enhances the transmission probability for charge carriers tunneling through the potentials and increases the corresponding conductance. Our results show that the chiral suppression of transmission at normal incidence, reminiscent of bilayer graphene's 2 pi Berry phase, is turned into a chiral enhancement when the magnetic field increases, thus indicating a transition from a bilayer to a monolayer-like system at normal incidence. Further, we find that the typical transmission resonances stemming from confinement in a potential barrier are shifted to higher energy and are eventually transformed into antiresonances with increasing magnetic field. For magnetic fields oriented perpendicular to the potential boundaries we find a very pronounced transition from a bilayer system to two separated monolayer-like systems with Klein tunneling emerging at certain incident angles symmetric around 0, which also leaves a signature in the conductance. For both orientations of the magnetic field, the transmission probability is still correctly described by pseudospin conservation. Finally, to motivate the large in-plane magnetic field, we show that its energy spectrum can be mimicked by specific lattice deformations such as a relative shift of one of the layers. With this equivalence we introduce the notion of an in-plane pseudomagnetic field. |
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 |
000372409900006 |
Publication Date |
2016-03-21 |
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 |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
|
Notes |
; This work was supported by Fonds Wetenschappelijk Onderzoek (FWO-Vl) through an aspirant research grant to M.V.D.D. and B.V.D. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:133197 |
Serial |
4267 |
Permanent link to this record |
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Author |
Trashin, S.; De Jong, M.; Luyckx, E.; Dewilde, S.; De Wael, K. |
Title |
Electrochemical evidence for neuroglobin activity on NO at physiological concentrations |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Journal of biological chemistry |
Abbreviated Journal |
J Biol Chem |
Volume |
291 |
Issue |
36 |
Pages |
18959-18966 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
The true function of neuroglobin (Ngb) and, particularly, human Ngb (NGB) has been under debate since its discovery 15 years ago. It has been expected to play a role in oxygen binding/supply, but a variety of other functions have been put forward, including NO dioxygenase activity. However, in vitro studies that could unravel these potential roles have been hampered by the lack of an Ngb-specific reductase. In this work, we used electrochemical measurements to investigate the role of an intermittent internal disulfide bridge in determining NO oxidation kinetics at physiological NO concentrations. The use of a polarized electrode to efficiently interconvert the ferric (Fe3+) and ferrous (Fe2+) forms of an immobilized NGB showed that the disulfide bridge both defines the kinetics of NO dioxygenase activity and regulates appearance of the free ferrous deoxy-NGB, which is the redox active form of the protein in contrast to oxy-NGB. Our studies further identified a role for the distal histidine, interacting with the hexacoordinated iron atom of the heme, in oxidation kinetics. These findings may be relevant in vivo, for example in blocking apoptosis by reduction of ferric cytochrome c, and gentle tuning of NO concentration in the tissues. |
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 |
000383242300031 |
Publication Date |
2016-07-12 |
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 |
0021-9258; 1083-351x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.125 |
Times cited |
11 |
Open Access |
|
Notes |
; This work was supported by Fonds Wetenschappelijk Onderzoek (FWO) Grant G.0687.13 and Universiteit Antwerpen GOA BOF 28312. The authors declare that they have no conflicts of interest with the contents of this article. ; |
Approved |
Most recent IF: 4.125 |
Call Number |
UA @ admin @ c:irua:134340 |
Serial |
5590 |
Permanent link to this record |
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Author |
Bakalov, P.; Esfahani, D.N.; Covaci, L.; Peeters, F.M.; Tempere, J.; Locquet, J.-P. |
Title |
Electric-field-driven Mott metal-insulator transition in correlated thin films : an inhomogeneous dynamical mean-field theory approach |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
165112 |
Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
Abstract |
Simulations are carried out based on the dynamical mean-field theory (DMFT) in order to investigate the properties of correlated thin films for various values of the chemical potential, temperature, interaction strength, and applied transverse electric field. Application of a sufficiently strong field to a thin film at half filling leads to the appearance of conducting regions near the surfaces of the film, whereas in doped slabs the application of a field leads to a conductivity enhancement on one side of the film and a gradual transition to the insulating state on the opposite side. In addition to the inhomogeneous DMFT, a local density approximation (LDA) is considered in which the particle density n, quasiparticle residue Z, and spectral weight at the Fermi level A(ω=0) of each layer are approximated by a homogeneous bulk environment. A systematic comparison between the two approaches reveals that the less expensive LDA results are in good agreement with the DMFT approach, except close to the metal-to-insulator transition points and in the layers immediately at the film surfaces. LDA values for n are overall more reliable than those for Z and A(ω=0). The hysteretic behavior (memory effect) characteristic of the bulk doping driven Mott transition persists in the slab. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000373572700002 |
Publication Date |
2016-04-09 |
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 |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
|
Notes |
; This work was partially funded by the Flemish Fund for Scientific Research (FWO Belgium) under FWO Grant No. G.0520.10 and the joint FWF (Austria)-FWO Grant No. GOG6616N, and by the SITOGA FP7 project. Most of the calculations were performed on KU Leuven's ThinKing HPC cluster provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:132872 |
Serial |
4167 |
Permanent link to this record |
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Author |
da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
Title |
Magnetic field dependence of energy levels in biased bilayer graphene quantum dots |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
085401 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using the tight-binding approach, we study the influence of a perpendicular magnetic field on the energy levels of hexagonal, triangular, and circular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We obtain the energy levels for AB (Bernal)-stacked BLG QDs in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). We find different regions in the spectrum of biased QDs with respect to the crossing point between the lowest-electron and -hole Landau levels of a biased BLG sheet. Those different regions correspond to electron states that are localized at the center, edge, or corner of the BLG QD. Quantum Hall corner states are found to be absent in circular BLG QDs. The spatial symmetry of the carrier density distribution is related to the symmetry of the confinement potential, the position of zigzag edges, and the presence or absence of interlayer inversion symmetry. |
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 |
000369402400008 |
Publication Date |
2016-02-01 |
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 |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
22 |
Open Access |
|
Notes |
; This work was financially supported by CNPq, under Contract No. NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the Process No. BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). ; |
Approved |
Most recent IF: 3.836 |
Call Number |
c:irua:131623 |
Serial |
4038 |
Permanent link to this record |
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Author |
da Costa; Zarenia, M.; Chaves, A.; Pereira, J.M., Jr.; Farias, G.A.; Peeters, F.M. |
Title |
Hexagonal-shaped monolayer-bilayer quantum disks in graphene : a tight-binding approach |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
94 |
Issue |
94 |
Pages |
035415 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using the tight-binding approach, we investigate confined states in two different hybrid monolayer-bilayer systems: (i) a hexagonal monolayer area surrounded by bilayer graphene in the presence of a perpendicularly applied electric field and (ii) a hexagonal bilayer graphene dot surrounded by monolayer graphene. The dependence of the energy levels on dot size and external magnetic field is calculated. We find that the energy spectrum for quantum dots with zigzag edges consists of states inside the gap which range from dot-localized states, edge states, to mixed states coexisting together, whereas for dots with armchair edges, only dot-localized states are observed. |
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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 |
000379502200008 |
Publication Date |
2016-07-11 |
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 |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
|
Notes |
; This work was financially supported by CNPq, under contract NanoBioEstruturas No. 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation, under the process No. BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, the Brazilian Program Science Without Borders (CsF), and the Lemann Foundation. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:134947 |
Serial |
4190 |
Permanent link to this record |
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Author |
Roy, P.; Torun, E.; de Groot, R.A. |
Title |
Effect of doping and elastic properties in (Mn,Fe)2(Si,P) |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
094110 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Mixed magnetism (the coexistence of strong and weak magnetism in one material) is regarded as the origin of the giant magnetocaloric effect (GMCE). A good example is (Mn,Fe)(2)(Si,P), which is established as one of the best magnetocaloric materials available. Tuning the material properties are essential for optimizing its performance, and a straightforward way to do that is by doping. In this article, an ab initio electronic structure method was used to calculate the structure and magnetic properties of 3d-transition-metal-doped (Mn,Fe)(2)(Si,P) materials for magnetocaloric applications (transition metals are Cr, Co, Mn, Ni, Cu). For a steady performance, the material should be mechanically stable. A detailed analysis of the elastic constants shows that the mechanical stability of the (Mn,Fe)(2)(Si,P) system increases significantly by doping with boron without affecting the magnetic properties. Insights of the influence of doping enable future studies to understand and predict bettermagnetocaloric materials. |
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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 |
000372712100001 |
Publication Date |
2016-03-25 |
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 |
2469-9950;2469-9969; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
9 |
Open Access |
|
Notes |
; This work is part of an Industrial Partnership Programme (IPP I28) of Fundamenteel Onderzoek der Materie (FOM) (The Netherlands) and co-financed by BASF New Business. The authors would like to thank Phuong Thao Nguyen and Dr. Gilles A. de Wijs for very useful discussions. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:133192 |
Serial |
4164 |
Permanent link to this record |
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Author |
Chaves, A.; Mayers, M.Z.; Peeters, F.M.; Reichman, D.R. |
Title |
Theoretical investigation of electron-hole complexes in anisotropic two-dimensional materials |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
115314 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Trions and biexcitons in anisotropic two-dimensional materials are investigated within an effective mass theory. Explicit results are obtained for phosphorene and arsenene, materials that share features such as a direct quasiparticle gap and anisotropic conduction and valence bands. Trions are predicted to have remarkably high binding energies and an elongated electron-hole structure with a preference for alignment along the armchair direction, where the effective masses are lower. We find that biexciton binding energies are also notably large, especially for monolayer phosphorene, where they are found to be twice as large as those for typical monolayer transition metal dichalcogenides. |
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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 |
000372715700001 |
Publication Date |
2016-03-25 |
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 |
2469-9950;2469-9969; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
33 |
Open Access |
|
Notes |
; This work has been financially supported by CNPq, through the PRONEX/FUNCAP and Science Without Borders programs, the FWO-CNPq bilateral program between Brazil and Flanders, and the Lemann Foundation. M.Z.M. is supported by a fellowship from the National Science Foundation, under Grant No. DGE-11-44155. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:133191 |
Serial |
4262 |
Permanent link to this record |
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Author |
Castanheiro, A.; Samson, R.; De Wael, K. |
Title |
Magnetic- and particle-based techniques to investigate metal deposition on urban green |
Type |
A1 Journal article |
Year |
2016 |
Publication |
The science of the total environment |
Abbreviated Journal |
Sci Total Environ |
Volume |
571 |
Issue |
|
Pages |
594-602 |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Urban green works as a recorder of atmospheric PM. This paper reports on the utility of combining magnetic- and particle-based techniques to investigate PM leaf deposition as a bio-indicator of metal pollution. Ivy (Hedera helix) leaves were collected from five different land use classes, i.e. forest, rural, roadside, industrial, train. Leaf magnetic measurements were done in terms of saturation isothermal remanent magnetization (leaf SIRM), while ca. 40,000 leaf-deposited particles were analyzed through SEM/EDX to estimate the elemental composition. The influence of the different land use classes was registered both magnetically and in terms of metal content. Leaf area-normalized SIRM values ranged from 19.9 to 444.0 μA, in the following order forest < rural < roadside < industrial < train. Leaf SIRM showed to be significantly correlated (p < 0.01) with the content in Fe, Zn, and Pb, followed by Mn and Cd (p < 0.05), while no significant correlation was found with the metals Cr and Cu. Although presenting a similar metal content, roadside and train were magnetically very distinct. By exhibiting a very high content in Pb, and with an Fe content being comparable to the one observed at the forest and rural land uses, the industrial leaf-deposited particles showed to be mainly due to industrial activity. While SEM/EDX is a suitable approach for detailed particle analysis, leaf SIRM of ivy can be used as a rapid discriminatory tool for metal pollution. Their complementary use delivers further knowledge on land use classes reflecting different PM conditions and/or sources. |
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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 |
000383930400059 |
Publication Date |
2016-07-16 |
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 |
0048-9697 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.9 |
Times cited |
17 |
Open Access |
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Notes |
; This research was supported by a PhD grant of the Research Foundation Flanders (FWO). The authors thank W. Dorrine for his help and supervision on operating the SEM, and G. Nuyts and K Wuyts for their valuable comments on data treatment The authors also acknowledge the three anonymous reviewers for their constructive comments, which helped to improve the manuscript. ; |
Approved |
Most recent IF: 4.9 |
Call Number |
UA @ admin @ c:irua:134845 |
Serial |
5703 |
Permanent link to this record |
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Author |
de Mey, Y.; Wauters, E.; Schmid, D.; Lips, M.; Vancauteren, M.; Van Passel, S. |
Title |
Farm household risk balancing : empirical evidence from Switzerland |
Type |
A1 Journal article |
Year |
2016 |
Publication |
European Review Of Agricultural Economics |
Abbreviated Journal |
Eur Rev Agric Econ |
Volume |
43 |
Issue |
4 |
Pages |
|
Keywords |
A1 Journal article; Economics |
Abstract |
Empirical evidence on household risk balancing behaviour is presented by estimating a fixed effects seemingly unrelated regression model using Swiss Farm Accountancy Data Network data. We find that in response to changes in expected business risks, Swiss farm households not only make strategic farm financial risk decisions (original risk balancing), but also make strategic off-farm decisions (household risk balancing) by altering their share of off-farm income and relative consumption. Small farms appear to make more use of household risk balancing strategies whereas large farms conversely make more use of the original risk balancing strategy. |
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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 |
000386026600005 |
Publication Date |
2015-11-05 |
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 |
0165-1587; 1464-3618 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles |
Impact Factor |
1.6 |
Times cited |
15 |
Open Access |
|
Notes |
; This research was funded by a scholarship from the Agency for Innovation by Science and Technology (IWT) in Flanders. The authors are very grateful to Ludwig Lauwers and Frankwin van Winsen for many helpful discussions. They also thank the editor and two anonymous reviewers for their constructive comments and conference/workshop participants from ART, BAAE, EAAE, KU Leuven and WUR for excellent comments on earlier versions of the article. The views expressed in this article are those of the authors and do not necessarily reflect those of the Agroscope Institute for Sustainability Sciences ISS. ; |
Approved |
Most recent IF: 1.6 |
Call Number |
UA @ admin @ c:irua:138183 |
Serial |
6202 |
Permanent link to this record |
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Author |
Janssens, K.; van der Snickt, G.; Alfeld, M.; Noble, P.; van Loon, A.; Delaney, J.; Conover, D.; Zeibel, J.; Dik, J. |
Title |
Rembrandt's 'Saul and David' (c. 1652) : use of multiple types of smalt evidenced by means of non-destructive imaging |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Microchemical journal |
Abbreviated Journal |
Microchem J |
Volume |
126 |
Issue |
|
Pages |
515-523 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
The painting Saul and David, considered to date from c. 1652 and previously attributed to Rembrandt van Rijn and/or his studio, is a complex work of art that has been recently subjected to intensive investigation and conservation treatment. The goal of the research was to give insight into the painting's physical construction and condition in preparation for conservation treatment. It was also anticipated that analysis would shed light on authenticity questions and Rembrandt's role in the creation of the painting. The painting depicts the Old Testament figures of King Saul and David. At left is Saul, seated, holding a spear and wiping a tear from his eye with a curtain. David kneels before him at the right playing his harp. In the past, the large sections with the life-size figures were cut apart and later reassembled. A third piece of canvas was added to replace a missing piece of canvas above the head of David. As part of the investigation into the authenticity of the curtain area, a number of paint micro samples were examined with LM and SEM-EDX. Given that the earth, smalt and lake pigments used in the painting could not be imaged with traditional imaging techniques, the entire painting was also examined with state of the art non-destructive imaging techniques. Special attention was devoted to the presence of cobalt-containing materials, specifically the blue glass pigment smalt considered characteristic for the late Rembrandt. A combination of quantitative electron microprobe analysis and macroscopic X-ray fluorescence scanning revealed that three types of cobalt-containing materials are present in the painting. The first type is a cobalt drier that was found in the overpaint used to cover up the canvas inset and the joins that were added in the 19th century. The other two Co-containing materials are part of the original paint used by Rembrandt and comprise two varieties of smalt, a K-rich glass pigment that derives its gray-blue color by doping with Co-ions. Smalt paint with a higher Ni content (NiO:CoO ratio of around 1:4) was used to depict the blue stripes in Saul's colorful turban, while smalt with a lower Ni content was employed (NiO:CoO ratio of around 1:5) for the broad expanses of Saul's garments. The presence of two types of smalt not only supports the recent re-attribution of the painting to Rembrandt, but also that the picture was painted in two phases. Saul's dark red garment is painted in a rough, “loose” manner and the now discolored smalt-rich layer was found to have been partially removed during a past restoration treatment/s. In contrast, the blue-green smalt in the turban is much better preserved and provides a colorful accent. While the use of different types of smalt in a Rembrandt painting has been previously identified using quantitative EDX analysis of paint cross-sections, to the best of our knowledge this is the first time such a distinction has been observed in a 17th-century painting using non-destructive imaging techniques. In addition to the XRF-based non-invasive elemental mapping, hyperspectral imaging in the visual to near-infrared (VNIR) region was also carried out. (C) 2016 Elsevier B.V. All rights reserved. |
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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 |
000373647500063 |
Publication Date |
2016-01-29 |
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 |
|
Edition |
|
ISSN |
0026-265x; 0026-265x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.034 |
Times cited |
18 |
Open Access |
|
Notes |
; This research is part of the ReVisualising late Rembrandt: Developing and Applying New Imaging Techniques research project, supported by the Science4Arts research program of the Netherlands Organisation for Scientific Research (NWO, The Hague, NL, ReVisRembrandt project) and the National Science Foundation (NSF, Washington DC, USA, award 1041827). We would like to thank colleagues of the Mauritshuis (The Hague, NL) and the Dutch Cultural Heritage Agency (RCE) in Rijswijk, NL for their support and assistance during the scanning of the Saul and David painting. The GOA project “SOLARPAINT” (University of Antwerp) and the Fund Baillet Latour (Brussels, B) are acknowledged for financial support to GvdS and KJ. We also like to acknowledge the help of Eliza Longhini and Stijn Legrand during some of the XRF scanning stages. ; |
Approved |
Most recent IF: 3.034 |
Call Number |
UA @ admin @ c:irua:133258 |
Serial |
5813 |
Permanent link to this record |
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Author |
Vermeulen, M.; Nuyts, G.; Sanyova, J.; Vila, A.; Buti, D.; Suuronen, J.-P.; Janssens, K. |
Title |
Visualization of As(III) and As(V) distributions in degraded paint micro-samples from Baroque- and Rococo-era paintings |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
Volume |
31 |
Issue |
9 |
Pages |
1913-1921 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Orpiment and realgar, both arsenic sulfide pigments respectively used for their vivid yellow and red-orange hues, are two of many artists' pigments that appear not to be stable upon light exposure, quickly degrading to arsenic trioxide and arsenate. This often results in whitening or transparency in the painted surfaces. While conventional techniques such as microscopic Raman (mu-RS) and microscopic Fourier transform infrared (mu-FTIR) spectroscopies can allow a quick and relatively easy identification of the orpiment, realgar, artificial arsenic sulfide glass and, to some extent, arsenic oxide, the identification and visualization of distributions of the degradation products – and especially arsenate compounds – in the paint micro-samples is generally more challenging. This challenge is due to the rather unfavorable limit of detection and low spectral resolution of such conventional spectroscopic techniques. This restricts the conclusions that can be drawn regarding the conservation state of valuable works of art. In this paper, we present how synchrotron radiation (SR) based techniques can overcome this challenge while working on painting cross-sections taken from a 17th-century painting by the Flemish artist Daniel Seghers (oil on canvas, Statens Museum for Kunst, Denmark) and an 18th-century French Chinoiserie (private collection, France). SR micro-X-ray fluorescence (m-XRF) mapping analysis performed on a visually degraded orpiment-containing paint stratigraphy reveals that arsenic is distributed throughout the entire cross-section, while X-ray absorption near edge structure (mu-XANES) demonstrated that the arsenic is present in both arsenite (As-III) and arsenate (As-V) forms. The latter compound(s), despite being barely identifiable by means of FTIR, were not only located at the surface of large and partially altered grains of arsenic sulfide but also spread throughout the entire paint stratigraphy. Their presence and distribution are attributed either to the complete degradation of smaller arsenic sulfide grains or to migration of the arsenates within the paint layer away from their original location of formation. The combination of mu-XRF and mu-XANES was very useful for the characterization of the advanced degradation state of the arsenic-containing pigments in paint systems; this type of information could not be obtained by means of conventional spectroscopic methods of microanalysis. |
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 |
000382071200017 |
Publication Date |
2016-08-01 |
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 |
|
ISSN |
0267-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.379 |
Times cited |
20 |
Open Access |
|
Notes |
; This research is made possible with the support of the Belgian Science Policy Office (BELSPO) through the research program Science for a Sustainable Development – SDD, “Long-term role and fate of metal-sulfides in painted works of art – S2ART” (SD/RI/04A). The CATS gratefully acknowledge VILLUM FONDEN and VELUX FONDEN for infra-structural financial support as well as Anne Haack Christensen, Hannah Tempest and Johanne M. Nielsen for their help and suggestions. The European Synchrotron Radiation Facility is acknowledged for provision of synchrotron radiation facilities. ; |
Approved |
Most recent IF: 3.379 |
Call Number |
UA @ admin @ c:irua:135691 |
Serial |
5907 |
Permanent link to this record |
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Author |
Sóti, V.; Jacquet, N.; Apers, S.; Richel, A.; Lenaerts, S.; Cornet, I. |
Title |
Monitoring the laccase reaction of vanillin and poplar hydrolysate |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Journal of chemical technology and biotechnology |
Abbreviated Journal |
J Chem Technol Biot |
Volume |
91 |
Issue |
6 |
Pages |
1914-1922 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Biochemical Wastewater Valorization & Engineering (BioWaVE) |
Abstract |
BACKGROUND Laccase is an intensively researched enzyme for industrial use. Except for decolorisation measurements, HPLC analysis is the conventional method for monitoring the phenolic removal during laccase enzyme reaction. This paper reports an investigation of the continuous UV absorbance follow-up of the laccase reaction with steam pretreated poplar hydrolysate. RESULTS Vanillin was used as a model substrate and lignocellulose xylose rich fraction (XRF) as a biologically complex substrate for laccase detoxification. The reaction was followed by HPLC-UV as well as by UV spectrometric measurements. Results suggest that the reaction can be successfully monitored by measuring the change of UV absorbance at 280 nm, without previous compound separation. In case of XRF experiments the spectrophotometric follow-up is especially useful, as HPLC analysis takes a long time and provides less information than in case of single substrates. The method seems to be suitable for optimization and process control. CONCLUSION The obtained results can help to construct a fast, easy and straightforward monitoring system for laccase-phenolic substrate reactions. |
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 |
000375768300040 |
Publication Date |
2015-07-29 |
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 |
|
Edition |
|
ISSN |
0268-2575; 1097-4660 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.135 |
Times cited |
3 |
Open Access |
|
Notes |
; This research is financed by the University of Antwerp (project number 15 FA100 002). ; |
Approved |
Most recent IF: 3.135 |
Call Number |
UA @ admin @ c:irua:127694 |
Serial |
5972 |
Permanent link to this record |
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Author |
't Hart, L.; Storme, P.; Anaf, W.; Nuyts, G.; Vanmeert, F.; Dorriné, W.; Janssens, K.; De Wael, K.; Schalm, O. |
Title |
Monitoring the impact of the indoor air quality on silver cultural heritage objects using passive and continuous corrosion rate assessments |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Applied physics A : materials science & processing |
Abbreviated Journal |
Appl Phys A-Mater |
Volume |
122 |
Issue |
10 |
Pages |
923-10 |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) |
Abstract |
There is a long tradition in evaluating industrial atmospheres by measuring the corrosion rate of exposed metal coupons. The heritage community also uses this method, but the interpretation of the corrosion rate often lacks clarity due to the low corrosivity in indoor museum environments. This investigation explores the possibilities and drawbacks of different silver corrosion rate assessments. The corrosion rate is determined by three approaches: (1) chemical characterization of metal coupons using analytical techniques such as electrochemical measurements, SEM-EDX, XRD, and µ-Raman spectroscopy, (2) continuous corrosion monitoring methods based on electrical resistivity loss of a corroding nm-sized metal wire and weight gain of a corroding silver coated quartz crystal, and (3) characterization of the visual degradation of the metal coupons. This study confirms that subtle differences in corrosivity between locations inside a museum can be determined on condition that the same corrosion rate assessment is used. However, the impact of the coupon orientation with respect to the prevailing direction of air circulation can be substantially larger than the impact of the coupon location. |
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 |
000384753800053 |
Publication Date |
2016-09-28 |
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 |
|
ISSN |
0947-8396 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.455 |
Times cited |
3 |
Open Access |
|
Notes |
; This research has been sponsored by the Belgian Federal Public Planning Service Science Policy (BELSPO) under Project Number BR/132/A6/AIRCHECQ. In this project an innovative monitoring kit is developed that continuously and simultaneously measures both environmental parameters and material behaviour, enabling the study of the cause-effect relationships. The Quanta 250 FEG microscope at the University of Antwerp was funded by the Hercules foundation of the Flemish Government. ; |
Approved |
Most recent IF: 1.455 |
Call Number |
UA @ admin @ c:irua:135511 |
Serial |
5733 |
Permanent link to this record |
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Author |
Thirumalraj, alamurugan; Palanisamy, S.; Chen, S.-M.; De Wael, K. |
Title |
A graphene/gelatin composite material for the entrapment of hemoglobin for bioelectrochemical sensing applications |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Journal of the electrochemical society |
Abbreviated Journal |
J Electrochem Soc |
Volume |
163 |
Issue |
7 |
Pages |
265-271 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
In the present work, a novel graphene (GN) and gelatin (GTN) composite was prepared and used as an immobilization matrix for hemoglobin (Hb). Compared with Hb immobilized on a bare, GN or GTN modified glassy carbon electrode (GCE), a stable and pair of well-defined quasi redox couple was observed at an Hb modified GN/GTN composite GCE at a formal potential of −0.306 V versus Ag|AgCl. The direct electrochemical behavior of Hb was greatly enhanced by the presence of both GTN and GN. A heterogeneous electron transfer rate constant (Ks) was calculated as 3.82 s−1 for Hb immobilized at GN/GTN modified GCE, which indicates the fast direct electron transfer of Hb toward the electrode surface. The biosensor shows a stable and wide linear response for H2O2 in the linear response range from 0.1 μM to 786.6 μM with an analytical sensitivity and limit of detection of 0.48 μAμM−1 cm−2 and 0.04 μM, respectively. The fabricated biosensor holds its high selectivity in the presence of potentially active interfering species and metal ions. The biosensor shows its satisfactory practical ability in the commercial contact lens solution and human serum samples. |
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 |
000377412900047 |
Publication Date |
2016-04-08 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0013-4651 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.259 |
Times cited |
9 |
Open Access |
|
Notes |
; This project was supported by the Ministry of Science and Technology (project no. NSC1012113M027001MY3), Taiwan (Republic of China). The authors express their sincere thanks to Prof. Bih-Show Lou, Chemistry Division, Center for General Education, Chang Gung University, Tao-Yuan, Taiwan for providing the human serum samples. ; |
Approved |
Most recent IF: 3.259 |
Call Number |
UA @ admin @ c:irua:132627 |
Serial |
5635 |
Permanent link to this record |
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Author |
Horzum, S.; Torun, E.; Serin, T.; Peeters, F.M. |
Title |
Structural, electronic and optical properties of Cu-doped ZnO : experimental and theoretical investigation |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Philosophical magazine |
Abbreviated Journal |
Philos Mag |
Volume |
96 |
Issue |
96 |
Pages |
1743-1756 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Experiments are supplemented with ab initio density functional theory (DFT) calculations in order to investigate how the structural, electronic and optical properties of zinc oxide (ZnO) thin films are modified upon Cu doping. Changes in characteristic properties of doped thin films, that are deposited on a glass substrate by sol-gel dip coating technique, are monitored using X-ray diffraction (XRD) and UV measurements. Our ab initio calculations show that the electronic structure of ZnO can be well described by DFT+U/G(0)W(0) method and we find that Cu atom substitutional doping in ZnO is the most favourable case. Our XRD measurements reveal that the crystallite size of the films decrease with increasing Cu doping. Moreover, we determine the optical constants such as refractive index, extinction coefficient, optical dielectric function and optical energy band gap values of the films by means of UV-Vis transmittance spectra. The optical band gap of ZnO the thin film linearly decreases from 3.25 to 3.20 eV at 5% doping. In addition, our calculations reveal that the electronic defect states that stem from Cu atoms are not optically active and the optical band gap is determined by the ZnO band edges. Experimentally observed structural and optical results are in good agreement with our theoretical results. |
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 |
000376076500002 |
Publication Date |
2016-05-07 |
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 |
|
ISSN |
1478-6435 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.505 |
Times cited |
29 |
Open Access |
|
Notes |
; Theoretical part of this work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. Experimental part of this work was supported by Ankara University BAP under Project Number [14B0443001]. ; |
Approved |
Most recent IF: 1.505 |
Call Number |
UA @ lucian @ c:irua:134161 |
Serial |
4254 |
Permanent link to this record |
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Author |
van der Snickt, G.; Legrand, S.; Caen, J.; Vanmeert, F.; Alfeld, M.; Janssens, K. |
Title |
Chemical imaging of stained-glass windows by means of macro X-ray fluorescence (MA-XRF) scanning |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Microchemical journal |
Abbreviated Journal |
Microchem J |
Volume |
124 |
Issue |
|
Pages |
615-622 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) |
Abstract |
Since the recent development of a mobile setup, MA-XRF scanning proved a valuable tool for the non-invasive, technical study of paintings. In this work, the applicability of MA-XRF scanning for investigating stained-glass windows inside a conservation studio is assessed by analysis of a high-profile, well-studied late-mediaeval panel. Although accurate quantification of components is not feasible with this analytical imaging technique, plotting the detected intensities of K versus Ca in a scatter plot allowed distinguishing glass fragments of different compositional types within the same panel. In particular, clusters in the Ca/K correlation plot revealed the presence of two subtypes of potash glass and three subtypes of high lime low alkali glass. MA-XRF results proved consistent with previous quantitative SEM-EDX analysis on two samples and analytical-based theories on glass production in the Low Countries formulated in literature. A bi-plot of the intensities of the more energetic Rb-K versus Sr-K emission lines yielded a similar glass type differentiation and is here presented as suitable alternative in case the Ca/K signal ratio is affected by superimposed weathering crusts. Apart from identification of the chromophores responsible for the green, blue and red glass colors, contrasting the associated elemental distribution maps obtained on the exterior and interior side of the glass permitted discriminating between colored pot metal glass and multi-layered flashed glass as well. Finally, the benefit of obtaining compositional information from the entire surface, as opposed to point analysis, was illustrated by the discovery of what appears to be a green cobalt glass a feature that was previously missed on this well-studied stained-glass window, both by connoisseurs and spectroscopic sample analysis. (C) 2015 Elsevier B.V. All rights reserved. |
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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 |
000367755600074 |
Publication Date |
2015-10-25 |
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 |
0026-265x; 0026-265x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.034 |
Times cited |
22 |
Open Access |
|
Notes |
; The staff of the Museums of the City of Bruges, i.e. Director Till-Holger Borchert and Deputy Curator Kristel Van Audenaeren, are acknowledged for this pleasant collaboration and the authorization for the publication of the images in this article. This research was supported by the InBev-Baillet Latour fund. ; |
Approved |
Most recent IF: 3.034 |
Call Number |
UA @ admin @ c:irua:131100 |
Serial |
5514 |
Permanent link to this record |
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Author |
Schouteden, K.; Li, Z.; Chen, T.; Song, F.; Partoens, B.; Van Haesendonck, C.; Park, K. |
Title |
Moire superlattices at the topological insulator Bi2Te3 |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
Volume |
6 |
Issue |
6 |
Pages |
20278 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We report on the observation of complex superlattices at the surface of the topological insulator Bi2Te3. Scanning tunneling microscopy reveals the existence of two different periodic structures in addition to the Bi2Te3 atomic lattice, which is found to strongly affect the local electronic structure. These three different periodicities are interpreted to result from a single small in-plane rotation of the topmost quintuple layer only. Density functional theory calculations support the observed increase in the DOS near the Fermi level, and exclude the possibility that strain is at the origin of the observed Moire pattern. Exploration of Moire superlattices formed by the quintuple layers of topological insulators holds great potential for further tuning of the properties of topological insulators. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
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Language |
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Wos |
000369543200001 |
Publication Date |
2016-02-08 |
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 |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.259 |
Times cited |
14 |
Open Access |
|
Notes |
; The research in Leuven and Antwerp has been supported by the Research Foundation – Flanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action program (BOF KU Leuven, Project No. GOA/14/007). Z.L. thanks the China Scholarship Council for financial support (No. 2011624021). K.S. acknowledges support from the FWO. K.P. was supported by U.S. National Science Foundation DMR-1206354 and San Diego Supercomputer Center (SDSC) Trestles under DMR060009N. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grant Nos: 2013CB922103), the National Natural Science Foundation of China (Grant Nos: 91421109, 11522432), the PAPD project, and the Natural Science Foundation of Jiangsu Province (Grant BK20130054). ; |
Approved |
Most recent IF: 4.259 |
Call Number |
UA @ lucian @ c:irua:131612 |
Serial |
4208 |
Permanent link to this record |
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Author |
Geboes, B.; Ustarroz, J.; Sentosun, K.; Vanrompay, H.; Hubin, A.; Bals, S.; Breugelmans, T. |
Title |
Electrochemical behavior of electrodeposited nanoporous Pt catalysts for the oxygen reduction reaction |
Type |
A1 Journal article |
Year |
2016 |
Publication |
ACS catalysis |
Abbreviated Journal |
Acs Catal |
Volume |
6 |
Issue |
6 |
Pages |
5856-5864 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
Abstract |
Nanoporous Pt based nanoparticles (NP's) are promising fuel cell catalysts due to their high surface area and increased electrocatalytic activity toward the ORR In this work a direct double-pulse electrodeposition procedure at room temperature is applied to obtain dendritic Pt structures (89 nm diameter) with a high level of porosity (ca. 25%) and nanopores of 2 nm protruding until the center of the NP's. The particle morphology is characterized using aberration corrected high angle annular dark field scanning transmission electron microscopy (HAADF-STEM) and electron tomography (ET) combined with field emission scanning electron microscopy (FESEM) and macroscopic electrochemical measurements to assess their activity and stability toward the ORR. Macroscopic determination of the active surface area through hydrogen UPD measurements in combination with FESEM and ET showed that a considerable amount of the active sites inside the pores of the low overpotential NP's were accessible to oxygen species. As a result of this accessibility, up to a 9-fold enhancement of the Pt mass corrected ORR activity at 0.85 V vs RHE was observed at the highly porous structures. After successive potential cycling upward to 1.5 V vs RHE in a deaerated HClO4 solution a negative shift of 71 mV in half-wave potential occurred. This decrease in ORR activity could be correlated to the partial collapse of the nanopores, visible in both the EASA values and 3D ET reconstructions. |
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 |
000382714000025 |
Publication Date |
2016-07-18 |
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 |
|
ISSN |
2155-5435 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
10.614 |
Times cited |
48 |
Open Access |
OpenAccess |
Notes |
; The Quanta 250 FEG microscope of the Electron Microscopy for Material Science group at the University of Antwerp was funded by the Hercules foundation of the Flemish Government. The authors acknowledge financial support from the Fonds Wetenschappelijk Onderzoek in Flanders (FWOAL708). S.B. acknowledges financial support from the European Research Council (ERC Starting Grant # 335078-COLOURATOMS). J.U. acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, postdoctoral grant 12I7816N). ; ecas_Sara |
Approved |
Most recent IF: 10.614 |
Call Number |
UA @ lucian @ c:irua:135703 |
Serial |
4302 |
Permanent link to this record |
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Author |
Bacaksiz, C.; Cahangirov, S.; Rubio, A.; Senger, R.T.; Peeters, F.M.; Sahin, H. |
Title |
Bilayer SnS2 : tunable stacking sequence by charging and loading pressure |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
125403 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS2, which is a recently synthesized monolayer metal dichalcogenide. Comparison of the 1H and 1T phases of monolayer SnS2 confirms the ground state to be the 1T phase. In its bilayer structure we examine different stacking configurations of the two layers. It is found that the interlayer coupling in bilayer SnS2 is weaker than that of typical transition-metal dichalcogenides so that alternative stacking orders have similar structural parameters and they are separated with low energy barriers. A possible signature of the stacking order in the SnS2 bilayer has been sought in the calculated absorbance and reflectivity spectra. We also study the effects of the external electric field, charging, and loading pressure on the characteristic properties of bilayer SnS2. It is found that (i) the electric field increases the coupling between the layers at its preferred stacking order, so the barrier height increases, (ii) the bang gap value can be tuned by the external E field and under sufficient E field, the bilayer SnS2 can become a semimetal, (iii) the most favorable stacking order can be switched by charging, and (iv) a loading pressure exceeding 3 GPa changes the stacking order. The E-field tunable band gap and easily tunable stacking sequence of SnS2 layers make this 2D crystal structure a good candidate for field effect transistor and nanoscale lubricant applications. |
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 |
000371405000005 |
Publication Date |
2016-03-03 |
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 |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
38 |
Open Access |
|
Notes |
; The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). C.B., H.S., and R.T.S. acknowledge support from TUBITAK Project No. 114F397. H.S. is supported by an FWO Pegasus Marie Curie Fellowship. S.C. and A.R. acknowledge financial support from the Marie Curie grant FP7-PEOPLE-2013-IEF Project No. 628876, the European Research Council (ERC-2010-AdG-267374), and Spanish grant Grupos Consolidados (IT578-13). S.C. acknowledges support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 115F388. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:132345 |
Serial |
4144 |
Permanent link to this record |
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Author |
Kurttepeli, M.; Locus, R.; Verboekend, D.; de Clippel, F.; Breynaert, E.; Martens, J.; Sels, B.; Bals, S. |
Title |
Synthesis of aluminum-containing hierarchical mesoporous materials with columnar mesopore ordering by evaporation induced self assembly |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Microporous and mesoporous materials: zeolites, clays, carbons and related materials |
Abbreviated Journal |
Micropor Mesopor Mat |
Volume |
234 |
Issue |
234 |
Pages |
186-195 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The incorporation of aluminum into the silica columns of hierarchical mesoporous materials (HMMs) was studied. The HMMs were synthesized by a combination of hard and soft templating methods, forming mesoporous SBA-15-type silica columns inside the pores of anodic aluminum oxide membranes via evaporation induced self-assembly (EISA). By adding Al-isopropoxide to the EISA-mixture a full tetrahedral incorporation of Al and thus the creation of acid sites was achieved, which was proved by nuclear magnetic resonance spectroscopy. Electron microscopy showed that the use of Al-isopropoxide as an Al source for the HMMs led to a change in the mesopore ordering of silica material from circular hexagonal (donut-like) to columnar hexagonal and a 37% increase in specific surface (BET surface). These results were confirmed by a combination of nitrogen physisorption and small-angle X-ray scattering experiments and can be attributed to a swelling of the P123 micelles with isopropanol. The columnar mesopore ordering of silica is advantageous towards the pore accessibility and therefore preferential for many possible applications including catalysis and adsorption on the acid tetrahedral Al-sites. (C) 2016 Elsevier Inc. All rights reserved. |
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 |
000383291400020 |
Publication Date |
2016-07-09 |
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 |
1387-1811 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.615 |
Times cited |
5 |
Open Access |
OpenAccess |
Notes |
; The Belgian government (Belgian Science Policy Office, Belspo) is acknowledged for financing the Interuniversity Attraction Poles (IAP-PAI). S. B. acknowledges the financial support from the European Research Council (ERC Starting Grant #335078-COLOURATOMS). D. V. acknowledges the Flanders Research Foundation (FWO). ; ecas_Sara |
Approved |
Most recent IF: 3.615 |
Call Number |
UA @ lucian @ c:irua:137108 |
Serial |
4404 |
Permanent link to this record |
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Author |
Saqlain, M.A.; Hussain, A.; Siddiq, D.M.; Leenaerts, O.; Leitão, A.A. |
Title |
DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces |
Type |
A1 Journal article |
Year |
2016 |
Publication |
ChemCatChem |
Abbreviated Journal |
Chemcatchem |
Volume |
8 |
Issue |
8 |
Pages |
1208-1217 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The water-gas-shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 0 0) surfaces. With density functional theory calculations, the variation in the Gibbs free energy (ΔG°), the activation barriers, and the rate constants for the WGSR are calculated. The variation in ΔG° for water dissociation shows that the process is spontaneous up to 520 K on the bimetallic surface and up to 229 K on the Cu(1 0 0) surface. The calculated rate constants for the process also show that the bimetallic surface is much more reactive than the Cu(1 0 0) surface. The calculated pressure–temperature phase diagram for water dissociation shows that the partial pressure of H2O required for water dissociation on the bimetallic surface is substantially lower than that on the Cu(1 0 0) surface at all the studied temperatures. Additionally, the calculations demonstrate that the kinetics of the water-gas-shift reaction is dominated by redox processes on both the surfaces. |
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 |
000373074900026 |
Publication Date |
2016-02-26 |
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 |
1867-3880 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.803 |
Times cited |
8 |
Open Access |
|
Notes |
; The authors would like to thank the Brazilian agencies CNPq, CAPES, FAPEMIG (CEX-PPM-00262/13), and TWAS for financial support and CENAPAD-SP for computational facilities. M.A. Saqlain pays special thanks to all the members of GFQSI for making his stay in Brazil memorable. ; |
Approved |
Most recent IF: 4.803 |
Call Number |
c:irua:133236 |
Serial |
4070 |
Permanent link to this record |
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Author |
Huybrechts, W.; Mali, G.; Kuśtrowski, P.; Willhammar, T.; Mertens, M.; Bals, S.; Van Der Voort, P.; Cool, P. |
Title |
Post-synthesis bromination of benzene bridged PMO as a way to create a high potential hybrid material |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Microporous and mesoporous materials: zeolites, clays, carbons and related materials |
Abbreviated Journal |
Micropor Mesopor Mat |
Volume |
236 |
Issue |
236 |
Pages |
244-249 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
Abstract |
Periodic mesoporous organosilicas provide the best of two worlds: the strength and porosity of an inorganic framework combined with the infinite possibilities created by the organic bridging unit. In this work we focus on post-synthetical modification of benzene bridged PMO, in order to create bromobenzene PMO. In the past, this proved to be very challenging due to unwanted structural deterioration. However, now we have found a way to brominate this material whilst keeping the structure intact. In-depth structural analysis by solid state NMR and XPS shows both vast progress over previous attempts as well as potential for improvement. |
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 |
000385899600028 |
Publication Date |
2016-09-10 |
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 |
|
ISSN |
1387-1811 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.615 |
Times cited |
7 |
Open Access |
OpenAccess |
Notes |
; The authors would like to thank financial support from the FWO-Flanders (project no G.0068.13). The authors further acknowledge financial support of the University of Antwerp through BOF GOA funding. S.B. acknowledges financial support from European Research Council (ERC Starting Grant #335078-COLOURATOM). ; ecas_Sara |
Approved |
Most recent IF: 3.615 |
Call Number |
UA @ lucian @ c:irua:135274 |
Serial |
4228 |
Permanent link to this record |
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Author |
Ackerman, M.L.; Kumar, P.; Neek-Amal, M.; Thibado, P.M.; Peeters, F.M.; Singh, S. |
Title |
Anomalous dynamical behavior of freestanding graphene membranes |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
Volume |
117 |
Issue |
117 |
Pages |
126801 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We report subnanometer, high-bandwidth measurements of the out-of-plane (vertical) motion of atoms in freestanding graphene using scanning tunneling microscopy. By tracking the vertical position over a long time period, a 1000-fold increase in the ability to measure space-time dynamics of atomically thin membranes is achieved over the current state-of-the-art imaging technologies. We observe that the vertical motion of a graphene membrane exhibits rare long-scale excursions characterized by both anomalous mean-squared displacements and Cauchy-Lorentz power law jump distributions. |
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 |
000383171800010 |
Publication Date |
2016-09-13 |
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 |
0031-9007 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
8.462 |
Times cited |
46 |
Open Access |
|
Notes |
; The authors thank Theodore L. Einstein, Michael F. Shlesinger, and Woodrow L. Shew for their careful reading of the manuscript and insightful comments. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. P. M. T. was supported by the Office of Naval Research under Grant No. N00014-10-1-0181 and the National Science Foundation under Grant No. DMR-0855358. M.N.-A. was supported by Iran Science Elites Federation (ISEF) under Grant No. 11/66332. ; |
Approved |
Most recent IF: 8.462 |
Call Number |
UA @ lucian @ c:irua:137125 |
Serial |
4347 |
Permanent link to this record |
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Author |
Trashin, S.; De Jong, M.; Meynen, V.; Dewilde, S.; De Wael, K. |
Title |
Attaching redox proteins onto electrode surfaces by bis-silane |
Type |
A1 Journal article |
Year |
2016 |
Publication |
ChemElectroChem |
Abbreviated Journal |
Chemelectrochem |
Volume |
3 |
Issue |
7 |
Pages |
1035-1038 |
Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Immobilization of redox proteins on electrode surfaces is of special interest for mechanistic studies and applications because of a well-controlled redox state of protein molecules by a polarized electrode and fast electron transfer kinetics, free from diffusion limitation. Here, bis-organosilane (1,2-bis(trimethoxysilyl)ethane) was applied as a fresh solution in a pH 7 phosphate buffer without use of any organic solvent, sol-gel or mesoporous bulk matrix. A short aging period of 30 minutes before deposition on the electrodes was optimal for the immobilization of proteins. Three redox proteins (cytochrome c, neuroglobin and GLB-12) were confined to the gold surface of electrodes with high coverages and stability, indicating that the suggested technique is simple, efficient and generic in nature. |
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 |
000380043500001 |
Publication Date |
2016-03-09 |
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 |
2196-0216 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.136 |
Times cited |
4 |
Open Access |
|
Notes |
; The authors thank the Fund for Scientific Research-Flanders (FWO) (Grant G.0687.13) and the GOA-BOF UA 2013-2016 (project ID 28312) for funding. ; |
Approved |
Most recent IF: 4.136 |
Call Number |
UA @ admin @ c:irua:132628 |
Serial |
5485 |
Permanent link to this record |
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Author |
Rahemi, V.; Trashin, S.; Meynen, V.; De Wael, K. |
Title |
An adhesive conducting electrode material based on commercial mesoporous titanium dioxide as a support for Horseradish peroxidase for bioelectrochemical applications |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
Talanta |
Volume |
146 |
Issue |
|
Pages |
689-693 |
Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
An adhesive conducting electrode material containing of graphite, biocompatible ion exchange polymer nafion® and commercial mesoporous TiO2 impregnated with horseradish peroxidase (HRP) is prepared and characterized by amperometric, UVvis and N2 sorption methods. The factors influencing the performance of the resulting biosensor are studied in detail. The optimal electrode material consists of 45% graphite, 50% impregnated HRPTiO2 and 5% nafion®. The optimum conditions for H2O2 reduction are an applied potential of 0.3 V and 0.1 mM hydroquinone. Sensitivity and limit of detection in the optimum conditions are 1 A M−1 cm−2 and 1 µM correspondingly. The N2 sorption results show that the pore volume of TiO2 decreases sharply upon adsorption of HRP. The preparation process of the proposed enzyme electrode is straightforward and potentially can be used for preparation of carbon paste electrodes for bioelectrochemical detections. |
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 |
000363815600093 |
Publication Date |
2015-06-24 |
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 |
|
ISSN |
0039-9140; 1873-3573 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.162 |
Times cited |
7 |
Open Access |
|
Notes |
; The authors thank the Fund for Scientific Research – Flanders (FWO) (Grant G.0687.13), the GOA-BOF UA 2013-2016 (project-ID 28312) for funding and Ward Huybrechts of the University of Antwerp, Laboratory of Adsorption and Catalysis (LADCA) for help with the N<INF>2</INF> sorption. ; |
Approved |
Most recent IF: 4.162 |
Call Number |
UA @ admin @ c:irua:126495 |
Serial |
5458 |
Permanent link to this record |
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Author |
Bals, S.; Goris, B.; de Backer, A.; Van Aert, S.; Van Tendeloo, G. |
Title |
Atomic resolution electron tomography |
Type |
A1 Journal article |
Year |
2016 |
Publication |
MRS bulletin |
Abbreviated Journal |
Mrs Bull |
Volume |
41 |
Issue |
41 |
Pages |
525-530 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Over the last two decades, three-dimensional (3D) imaging by transmission electron microscopy or “electron tomography” has evolved into a powerful tool to investigate a variety of nanomaterials in different fields, such as life sciences, chemistry, solid-state physics, and materials science. Most of these results were obtained with nanometer-scale resolution, but different approaches have recently pushed the resolution to the atomic level. Such information is a prerequisite to understand the specific relationship between the atomic structure and the physicochemical properties of (nano) materials. We provide an overview of the latest progress in the field of atomic-resolution electron tomography. Different imaging and reconstruction approaches are presented, and state-of-the-art results are discussed. This article demonstrates the power and importance of electron tomography with atomic-scale resolution. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Pittsburgh, Pa |
Editor |
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Language |
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Wos |
000382508100012 |
Publication Date |
2016-07-07 |
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 |
0883-7694 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.199 |
Times cited |
19 |
Open Access |
OpenAccess |
Notes |
; The authors gratefully acknowledge funding from the Research Foundation Flanders (G.0381.16N, G.036915, G.0374.13, and funding of postdoctoral grants to B.G. and A.D.B.). S.B. acknowledges the European Research Council, ERC Grant Number 335078-Colouratom. The research leading to these results received funding from the European Union Seventh Framework Program under Grant Agreements 312483 (ESTEEM2). The authors would like to thank the colleagues who have contributed to this work, including K.J. Batenburg, J. De Beenhouwer, R. Erni, M.D. Rossell, W. Van den Broek, L. Liz-Marzan, E. Carbo-Argibay, S. Gomez-Grana, P. Lievens, M. Van Bael, B. Partoens, B. Schoeters, and J. Sijbers. ; ecas_sara |
Approved |
Most recent IF: 5.199 |
Call Number |
UA @ lucian @ c:irua:135690 |
Serial |
4299 |
Permanent link to this record |
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Author |
Pilehvar, S.; Gielkens, K.; Trashin, S.A.; Dardenne, F.; Blust, R.; De Wael, K. |
Title |
(Electro)sensing of phenicol antibiotics : a review |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Critical reviews in food science and nutrition |
Abbreviated Journal |
Crit Rev Food Sci |
Volume |
56 |
Issue |
14 |
Pages |
2416-2429 |
Keywords |
A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
The presence of residues from frequent antibiotic use in animal feed can cause serious health risks by contaminating products for human consumption such as meat and milk. The present article gives an overview of the electrochemical methods developed for the detection of phenicol antibiotic residues (chloramphenicol, thiamphenicol, and florfenicol) in different kinds of foodstuffs. Electrochemical sensors based on different biomolecules and nanomaterials are described. The detection limit of various developed methods with their advantages and disadvantage will be highlighted. |
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 |
000382757200015 |
Publication Date |
2015-04-02 |
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 |
1040-8398 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.077 |
Times cited |
13 |
Open Access |
|
Notes |
; The authors are highly thankful for the University of Antwerp Grants (DOCPRO/ IWS). ; |
Approved |
Most recent IF: 6.077 |
Call Number |
UA @ admin @ c:irua:125663 |
Serial |
5585 |
Permanent link to this record |
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Author |
Michel, K.H.; Neek-Amal, M.; Peeters, F.M. |
Title |
Static flexural modes and piezoelectricity in 2D and layered crystals |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
Volume |
253 |
Issue |
253 |
Pages |
2311-2315 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Piezo- and flexoelectricity are manifestations of electromechanical coupling in solids with potential applications in nanoscale materials. Naumov etal. [Phys. Rev. Lett. 102, 217601 (2009)] have shown by first principles calculations that a monolayer BN sheet becomes macroscopically polarized in-plane when in a corrugated state. Here, we investigate the interplay of layer corrugation and in-plane polarization by atomistic lattice dynamics. We treat the coupling between static flexural modes and in-plane atomic ion displacements as an anharmonic effect, similar to the membrane effect that is at the origin of negative thermal expansion in layered crystals. We have derived analytical expressions for the corrugation-induced static in-plane strains and the optical displacements with the resulting polarization response functions. Beyond h-BN, the theory applies to transition metal dichalcogenides and dioxides. Numerical calculations show that the effects are considerably stronger for 2D h-BN than for 2H-MoS2. |
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 |
|
Language |
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Wos |
000390339000002 |
Publication Date |
2016-10-21 |
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 |
|
Edition |
|
ISSN |
0370-1972 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.674 |
Times cited |
5 |
Open Access |
|
Notes |
; The authors acknowledge useful discussions with L. Wirtz, A. Molina-Sanchez, and C. Sevik. This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 1.674 |
Call Number |
UA @ lucian @ c:irua:140309 |
Serial |
4462 |
Permanent link to this record |