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Author Zaikina, J.V.; Batuk, M.; Abakumov, A.M.; Navrotsky, A.; Kauziarich, S.M.
  Title Facile synthesis of Ba1-xKxFe2As2 superconductors via hydride route Type A1 Journal article
  Year 2014 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc
  Volume 136 Issue 48 Pages 16932-16939
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) We have developed a fast, easy, and scalable synthesis method for Ba1xKxFe2As2 (0 ≤ x ≤ 1) superconductors using hydrides BaH2 and KH as a source of barium and potassium metals. Synthesis from hydrides provides better mixing and easier handling of the starting materials, consequently leading to faster reactions and/or lower synthesis temperatures. The reducing atmosphere provided by the evolved hydrogen facilitates preparation of oxygen-free powders. By a combination of methods we have shown that Ba1xKxFe2As2 obtained via hydride route has the same characteristics as when it is prepared by traditional solid-state synthesis. Refinement from synchrotron powder X-ray diffraction data confirms a linear dependence of unit cell parameters upon K content as well as the tetragonal to orthorhombic transition at low temperatures for compositions with x < 0.2. Magnetic measurements revealed dome-like dependence of superconducting transition temperature Tc upon K content with a maximum of 38 K for x close to 0.4. Electron diffraction and high-resolution high-angle annular dark-field scanning transmission electron microscopy indicates an absence of Ba/K ordering, while local inhomogeneity in the Ba/K distribution takes place at a scale of several angstroms along [110] crystallographic direction.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000345883900040 Publication Date 2014-11-11
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0002-7863;1520-5126; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 13.858 Times cited 13 Open Access
  Notes Approved Most recent IF: 13.858; 2014 IF: 12.113
  Call Number UA @ lucian @ c:irua:121331 Serial 1169
Permanent link to this record
 

 
Author Sanchis-Gual, R.; Susic, I.; Torres-Cavanillas, R.; Arenas-Esteban, D.; Bals, S.; Mallah, T.; Coronado-Puchau, M.; Coronado, E.
  Title The design of magneto-plasmonic nanostructures formed by magnetic Prussian Blue-type nanocrystals decorated with Au nanoparticles Type A1 Journal article
  Year 2021 Publication Chemical Communications Abbreviated Journal Chem Commun
  Volume 57 Issue 15 Pages 1903-1906
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) We have developed a general protocol for the preparation of hybrid nanostructures formed by nanoparticles (NPs) of molecule-based magnets based on Prussian Blue Analogues (PBAs) decorated with plasmonic Au NPs of different shapes. By adjusting the pH, Au NPs can be attached preferentially along the edges of the PBA or randomly on the surface. The protocol allows tuning the plasmonic properties of the hybrids in the whole visible spectrum.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000620719300011 Publication Date 2021-01-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1359-7345 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.319 Times cited 5 Open Access OpenAccess
  Notes European Commission, COST Action MOLSPIN CA15128 ERC Advanced Grant Mol-2D 788222 ERC Consolidator Grant REALNANO 815128 Grant Agreement No. 731019 (EUSMI) ; Ministry of Education and Science of the Russian Federation, No. 14.W03.31.0001 ; Ministerio de Ciencia, Innovación y Universidades, Maria de Maeztu CEX2019-000919-M Project MAT2017-89993-R ; Generalitat Valenciana, PROMETEO/2017/066 iDiFEDER/2018/061 ; sygma; Approved Most recent IF: 6.319
  Call Number EMAT @ emat @c:irua:176542 Serial 6702
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Author Retuerto, M.; Li, M.R.; Ignatov, A.; Croft, M.; Ramanujachary, K.V.; Chi, S.; Hodges, J.P.; Dachraoui, W.; Hadermann, J.; Tran, T.T.; Halasyamani, P.S.; Grams, C.P.; Hemberger, J.; Greenblatt, M.;
  Title Polar and magnetic layered A-site and rock salt B-site-ordered NaLnFeWO6 (Ln = La, Nd) perovskites Type A1 Journal article
  Year 2013 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
  Volume 52 Issue 21 Pages 12482-12491
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) We have expanded the double perovskite family of materials with the unusual combination of layered order in the A sublattice and rock salt order over the B sublattice to compounds NaLaFeWO6 and NaNdFeWO6. The materials have been synthesized and studied by powder X-ray diffraction, neutron diffraction, electron diffraction, magnetic measurements, X-ray absorption spectroscopy, dielectric measurements, and second harmonic generation. At room temperature, the crystal structures of both compounds can be defined in the noncentrosymmetric monoclinic P2(1) space group resulting from the combination of ordering both in the A and B sublattices, the distortion of the cell due to tilting of the octahedra, and the displacement of certain cations. The magnetic studies show that both compounds are ordered antiferromagnetically below T-N approximate to 25 K for NaLaFeWO6 and at similar to 21 K for NaNdFeWO6. The magnetic structure of NaNdFeWO6 has been solved with a propagation vector k = (1/2 0 1/2) as an antiferromagnetic arrangement of Fe and Nd moments. Although the samples are potential multiferroics, the dielectric measurements do not show a ferroelectric response.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Easton, Pa Editor
  Language Wos 000326669200035 Publication Date 2013-10-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0020-1669;1520-510X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.857 Times cited 17 Open Access
  Notes Approved Most recent IF: 4.857; 2013 IF: 4.794
  Call Number UA @ lucian @ c:irua:112714 Serial 2656
Permanent link to this record
 

 
Author Martens, T.; Mihailova, D.; van Dijk, J.; Bogaerts, A.
  Title Theoretical characterization of an atmospheric pressure glow discharge used for analytical spectrometry Type A1 Journal article
  Year 2009 Publication Analytical chemistry Abbreviated Journal Anal Chem
  Volume 81 Issue 21 Pages 9096-9108
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) We have investigated the plasma processes in an atmospheric pressure glow discharge (APGD) in He used for analytical spectrometry by means of fluid and Monte Carlo (MC) simulations. Typical results include the potential and electric field distributions in the plasma, the density profiles of the various plasma species throughout the discharge, the mean electron energy, as well as the rates of the various collision processes in the plasma, and the relative importance of the different production and loss rates for the various species. The similarities and differences with low-pressure glow discharges are discussed. The main differences are a very small cathode dark space region and a large positive column as well as the dominant role of molecular ions. Some characteristic features of the APGD, such as the occurrence of the different spatial zones in the discharge, are illustrated, with links to experimental observations.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000276191900062 Publication Date 2009-10-08
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0003-2700;1520-6882; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.32 Times cited 15 Open Access
  Notes Approved Most recent IF: 6.32; 2009 IF: 5.214
  Call Number UA @ lucian @ c:irua:79554 Serial 3604
Permanent link to this record
 

 
Author Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D.
  Title Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity Type A1 Journal article
  Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 16 Issue 40 Pages 22299-22308
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract (up) We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Cambridge Editor
  Language Wos 000343072800042 Publication Date 2014-09-05
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 43 Open Access
  Notes ; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; Approved Most recent IF: 4.123; 2014 IF: 4.493
  Call Number UA @ lucian @ c:irua:120465 Serial 2284
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Author Navío, C.; Vallejos, S.; Stoycheva, T.; Llobet, E.; Correig, X.; Snyders, R.; Blackman, C.; Umek, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.;
  Title Gold clusters on WO3 nanoneedles grown via AACVD : XPS and TEM studies Type A1 Journal article
  Year 2012 Publication Materials chemistry and physics Abbreviated Journal Mater Chem Phys
  Volume 134 Issue 2/3 Pages 809-813
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) We have prepared tungsten oxide films decorated with gold particles on Si substrates by aerosol assisted chemical vapor deposition (AACVD) and characterized them using scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS). SEM shows that the films are composed of needle-like structures and TEM shows that both the needles and the gold particles are crystalline. XPS indicates the presence of oxygen vacancies, i.e. the films are WO3−x, and hence the deposited material is composed of semiconducting nanostructures and that the interaction between the gold particles and the WO3 needles surface is weak. The synthesis of semiconducting tungsten oxide nanostructures decorated with metal particles represents an important step towards the development of sensing devices with optimal properties.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lausanne Editor
  Language Wos 000305918200038 Publication Date 2012-04-30
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0254-0584; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.084 Times cited 52 Open Access
  Notes Iap Approved Most recent IF: 2.084; 2012 IF: 2.072
  Call Number UA @ lucian @ c:irua:97705 Serial 1356
Permanent link to this record
 

 
Author Nikolaev, A.V.; Verberck, B.; Ionova, G.V.
  Title Molecular interaction energies and optimal configuration of a cubane dimer Type A1 Journal article
  Year 2010 Publication International journal of quantum chemistry Abbreviated Journal Int J Quantum Chem
  Volume 110 Issue 5 Pages 1063-1069
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract (up) We have studied the dependence of the binding energy of a cubane dimer on the mutual orientation of and the distance between the composing monomers employing the second-order Møller-Plesset perturbation scheme (MP2) with the cc-pVDZ molecular basis set. We have found that the MP2 contribution from the molecular correlations is responsible for the bound state of the cubane dimer, whereas the Hartree-Fock contribution remains anti-bonding at all intermolecular distances. Starting with two molecules in the standard orientation and centers of mass at (0,0,0) and (0,0,d), respectively, the maximal binding energy is found at d = 5.125 Å and one of the monomers rotated by 45° about the z-axis. This configuration implies that the hydrogen atoms belonging to different monomers tend to repel each other. The results are in agreement with experimental data on the optimal packing of cubane molecules in the solid state.
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York, N.Y. Editor
  Language Wos 000274720000011 Publication Date 2009-04-10
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0020-7608;1097-461X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.92 Times cited 1 Open Access
  Notes ; ; Approved Most recent IF: 2.92; 2010 IF: 1.302
  Call Number UA @ lucian @ c:irua:81944 Serial 2179
Permanent link to this record
 

 
Author Turner, S.; Lebedev, O.I.; Schroeder, F.; Fischer, R.A.; Van Tendeloo, G.
  Title Direct imaging of loaded metal-organic framework materials (metal@MOF-5) Type A1 Journal article
  Year 2008 Publication Chemistry of materials Abbreviated Journal Chem Mater
  Volume 20 Issue 17 Pages 5622-5627
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) We illustrate the potential of advanced transmission electron microscopy for the characterization of a new class of soft porous materials: metal@Zn4O(bdc)3 (metal@MOF-5; bdc = 1,4-benzenedicarboxylate). By combining several electron microscopy techniques (transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), electron diffraction (ED), high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), and electron tomography) and by carefully reducing the electron dose to avoid beam damage, it is possible to simultaneously characterize the MOF-5 framework material and the loaded metal nanoparticles. We also demonstrate that electron tomography can be used to accurately determine the position and distribution of the particles within the MOF-5 framework. To demonstrate the implementation of these microscopy techniques and what kind of results can be expected, measurements on gas-phase-loaded metal−organic framework materials Ru@MOF-5 and Pd@MOF-5 are presented.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000258941400021 Publication Date 2008-08-07
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.466 Times cited 112 Open Access
  Notes Esteem 026019 Approved Most recent IF: 9.466; 2008 IF: 5.046
  Call Number UA @ lucian @ c:irua:76595 Serial 714
Permanent link to this record
 

 
Author Bal, K.M.
  Title Reweighted Jarzynski sampling : acceleration of rare events and free energy calculation with a bias potential learned from nonequilibrium work Type A1 Journal article
  Year 2021 Publication Journal Of Chemical Theory And Computation Abbreviated Journal J Chem Theory Comput
  Volume 17 Issue 11 Pages 6766-6774
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) We introduce a simple enhanced sampling approach for the calculation of free energy differences and barriers along a one-dimensional reaction coordinate. First, a small number of short nonequilibrium simulations are carried out along the reaction coordinate, and the Jarzynski equality is used to learn an approximate free energy surface from the nonequilibrium work distribution. This free energy estimate is represented in a compact form as an artificial neural network and used as an external bias potential to accelerate rare events in a subsequent molecular dynamics simulation. The final free energy estimate is then obtained by reweighting the equilibrium probability distribution of the reaction coordinate sampled under the influence of the external bias. We apply our reweighted Jarzynski sampling recipe to four processes of varying scales and complexities.spanning chemical reaction in the gas phase, pair association in solution, and droplet nucleation in supersaturated vapor. In all cases, we find reweighted Jarzynski sampling to be a very efficient strategy, resulting in rapid convergence of the free energy to high precision.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000718183600008 Publication Date 2021-10-29
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1549-9618 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.245 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 5.245
  Call Number UA @ admin @ c:irua:184676 Serial 8479
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Author Trenchev, G.; Nikiforov, A.; Wang, W.; Kolev, S.; Bogaerts, A.
  Title Atmospheric pressure glow discharge for CO2 conversion : model-based exploration of the optimum reactor configuration Type A1 Journal article
  Year 2019 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
  Volume 362 Issue 362 Pages 830-841
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) We investigate the performance of an atmospheric pressure glow discharge (APGD) reactor for CO2 conversion in three different configurations, through experiments and simulations. The first (basic) configuration utilizes the well-known pin-to-plate design, which offers a limited conversion. The second configuration improves the reactor performance by employing a vortex-flow generator. The third, “confined” configuration is a complete redesign of the reactor, which encloses the discharge in a limited volume, significantly surpassing the conversion rate of the other two designs. The plasma properties are investigated using an advanced plasma model.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000457863500084 Publication Date 2019-01-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1385-8947; 1873-3212 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.216 Times cited 4 Open Access Not_Open_Access: Available from 15.10.2019
  Notes Approved Most recent IF: 6.216
  Call Number UA @ admin @ c:irua:157459 Serial 5269
Permanent link to this record
 

 
Author Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D.
  Title Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study Type A1 Journal article
  Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 19 Issue 19 Pages 1945-1952
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract (up) We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic

principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$
2$ and the solubility limit of the impurities.

Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr

shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000394426400027 Publication Date 2016-12-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 19 Open Access OpenAccess
  Notes We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. Approved Most recent IF: 4.123
  Call Number EMAT @ emat @ c:irua:140835 Serial 4421
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Author Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.;
  Title Multilayer MoS2 growth by metal and metal oxide sulfurization Type A1 Journal article
  Year 2016 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C
  Volume 4 Issue 4 Pages 1295-1304
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000370723300020 Publication Date 2016-01-05
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2050-7526; 2050-7534 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.256 Times cited Open Access
  Notes Approved Most recent IF: 5.256
  Call Number UA @ lucian @ c:irua:132327 Serial 4211
Permanent link to this record
 

 
Author Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A.
  Title Effect of oxidative stress on cystine transportation by xC‾ antiporter Type A1 Journal article
  Year 2019 Publication Archives of biochemistry and biophysics Abbreviated Journal Arch Biochem Biophys
  Volume 674 Issue Pages 108114
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) We performed computer simulations to investigate the effect of oxidation on the extracellular cystine (CYC) uptake by the xC− antiporter. The latter is important for killing of cancer cells. Specifically, applying molecular dynamics (MD) simulations we studied the transport of CYC across xCT, i.e., the light subunit of the xC− antiporter, in charge of bidirectional transport of CYC and glutamate. We considered the outward facing (OF) configuration of xCT, and to study the effect of oxidation, we modified the Cys327 residue, located in the vicinity of the extracellular milieu, to cysteic acid (CYO327). Our computational results showed that oxidation of Cys327 results in a free energy barrier for CYC translocation, thereby blocking the access of CYC to the substrate binding site of the OF system. The formation of the energy barrier was found to be due to the conformational changes in the channel. Analysis of the MD trajectories revealed that the reorganization of the side chains of the Tyr244 and CYO327 residues play a critical role in the OF channel blocking. Indeed, the calculated distance between Tyr244 and either Cys327 or CYO327 showed a narrowing of the channel after oxidation. The obtained free energy barrier for CYC translocation was found to be 33.9kJmol−1, indicating that oxidation of Cys327, by e.g., cold atmospheric plasma, is more effective in inhibiting the xC− antiporter than in the mutation of this amino acid to Ala (yielding a barrier of 32.4kJmol−1). The inhibition of the xC− antiporter may lead to Cys starvation in some cancer cells, eventually resulting in cancer cell death.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000525439700011 Publication Date 2019-09-23
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0003-9861 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.165 Times cited Open Access
  Notes Ministry of Science, Research and Technology of Iran; University of Antwerp; Research Foundation − Flanders, 1200219N ; Universiteit Antwerpen; Hercules Foundation; Flemish Government; UA; M. G. acknowledges funding from the Ministry of Science, Research and Technology of Iran and from the University of Antwerp in Belgium. M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant number 1200219N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript. Approved Most recent IF: 3.165
  Call Number PLASMANT @ plasmant @c:irua:163474 Serial 5372
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Author Van der Paal, J.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A.
  Title Effect of lipid peroxidation on membrane permeability of cancer and normal cells subjected to oxidative stress Type A1 Journal article
  Year 2016 Publication Chemical science Abbreviated Journal Chem Sci
  Volume 7 Issue 7 Pages 489-498
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) We performed molecular dynamics simulations to investigate the effect of lipid peroxidation products on the structural and dynamic properties of the cell membrane. Our simulations predict that the lipid order in a phospholipid bilayer, as a model system for the cell membrane, decreases upon addition of lipid peroxidation products. Eventually, when all phospholipids are oxidized, pore formation can occur. This will allow reactive species, such as reactive oxygen and nitrogen species (RONS), to enter the cell and cause oxidative damage to intracellular macromolecules, such as DNA or proteins. On the other hand, upon increasing the cholesterol fraction of lipid bilayers, the cell membrane order increases, eventually reaching a certain threshold, from which cholesterol is able to protect the membrane against pore formation. This finding is crucial for cancer treatment by plasma technology, producing a large number of RONS, as well as for other cancer treatment methods that cause an increase in the concentration of extracellular RONS. Indeed, cancer cells contain less cholesterol than their healthy counterparts. Thus, they will be more vulnerable to the consequences of lipid peroxidation, eventually enabling the penetration of RONS into the interior of the cell, giving rise to oxidative stress, inducing pro-apoptotic factors. This provides, for the first time, molecular level insight why plasma can selectively treat cancer cells, while leaving their healthy counterparts undamaged, as is indeed experimentally demonstrated.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000366826900058 Publication Date 2015-10-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 8.668 Times cited 106 Open Access
  Notes The authors acknowledge nancial support from the Fund for Scientic Research (FWO) Flanders, grant number G012413N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. Approved Most recent IF: 8.668
  Call Number c:irua:131058 Serial 3986
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Author Snoeckx, R.; Aerts, R.; Tu, X.; Bogaerts, A.
  Title Plasma-based dry reforming : a computational study ranging from the nanoseconds to seconds time scale Type A1 Journal article
  Year 2013 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 117 Issue 10 Pages 4957-4970
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) We present a computational study for the conversion of CH4 and CO2 into value-added chemicals, i.e., the so-called dry reforming of methane, in a dielectric barrier discharge reactor. A zero-dimensional chemical kinetics model is applied to study the plasma chemistry in a 1:1 CH4/CO2 mixture. The calculations are first performed for one microdischarge pulse and its afterglow, to study in detail the chemical pathways of the conversion. Subsequently, long time-scale simulations are carried out, corresponding to real residence times in the plasma, assuming a large number of consecutive microdischarge pulses, to mimic the conditions of the filamentary discharge regime in a dielectric barrier discharge (DBD) reactor. The conversion of CH4 and CO2 as well as the selectivity of the formed products and the energy cost and energy efficiency of the process are calculated and compared to experiments for a range of different powers and gas flows, and reasonable agreement is reached.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000316308400010 Publication Date 2013-02-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.536 Times cited 118 Open Access
  Notes Approved Most recent IF: 4.536; 2013 IF: 4.835
  Call Number UA @ lucian @ c:irua:106516 Serial 2628
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Author Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D.
  Title First-principles study of CO and OH adsorption on in-doped ZnO surfaces Type A1 Journal article
  Year 2019 Publication The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids
  Volume 132 Issue Pages 172-181
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract (up) We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to

the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of

the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy

of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher

bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting

in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic

and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic

response upon adsorption of CO.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000472124700023 Publication Date 2019-04-25
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-3697 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.059 Times cited 7 Open Access Not_Open_Access: Available from 26.04.2021
  Notes FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; Approved Most recent IF: 2.059
  Call Number EMAT @ emat @UA @ admin @ c:irua:159656 Serial 5170
Permanent link to this record
 

 
Author Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H.
  Title Vertical van der Waals heterostructure of single layer InSe and SiGe Type A1 Journal article
  Year 2019 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 123 Issue 51 Pages 31232-31237
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract (up) We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000505632900050 Publication Date 2019-12-03
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.536 Times cited Open Access
  Notes Approved Most recent IF: 4.536
  Call Number UA @ admin @ c:irua:165718 Serial 6332
Permanent link to this record
 

 
Author Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J.
  Title High throughput first-principles calculations of bixbyite oxides for TCO applications Type A1 Journal article
  Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 16 Issue 33 Pages 17724-17733
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract (up) We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Cambridge Editor
  Language Wos 000341064800041 Publication Date 2014-07-07
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 23 Open Access
  Notes ; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; Approved Most recent IF: 4.123; 2014 IF: 4.493
  Call Number UA @ lucian @ c:irua:118263 Serial 1469
Permanent link to this record
 

 
Author Casavola, M.; van Huis, M.A.; Bals, S.; Lambert, K.; Hens, Z.; Vanmaekelbergh, D.
  Title Anisotropic cation exchange in PbSe/CdSe core/shell nanocrystals of different geometry Type A1 Journal article
  Year 2012 Publication Chemistry of materials Abbreviated Journal Chem Mater
  Volume 24 Issue 2 Pages 294-302
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) We present a study of Cd2+-for-Pb2+ exchange in PbSe nanocrystals (NCs) with cube, star, and rod shapes. Prolonged temperature-activated cation exchange results in PbSe/CdSe heterostructured nanocrystals (HNCs) that preserve their specific overall shape, whereas the PbSe core is strongly faceted with dominance of {111} facets. Hence, cation exchange proceeds while the Se anion lattice is preserved, and well-defined {111}/{111} PbSe/CdSe interfaces develop. Interestingly, by quenching the reaction at different stages of the cation exchange new structures have been isolated, such as coreshell nanorods, CdSe rods that contain one or two separated PbSe dots and fully zinc blende CdSe nanorods. The crystallographically anisotropic cation exchange has been characterized by a combined HRTEM/HAADF-STEM study of heterointerface evolution over reaction time and temperature. Strikingly, Pb and Cd are only intermixed at the PbSe/CdSe interface. We propose a plausible model for the cation exchange based on a layer-by-layer replacement of Pb2+ by Cd2+ enabled by a vacancy-assisted cation migration mechanism.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000299367500008 Publication Date 2011-11-17
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.466 Times cited 136 Open Access
  Notes Esteem 026019 Approved Most recent IF: 9.466; 2012 IF: 8.238
  Call Number UA @ lucian @ c:irua:94211 Serial 124
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Author Peters, J.L.; van den Bos, K.H.W.; Van Aert, S.; Goris, B.; Bals, S.; Vanmaekelbergh, D.
  Title Ligand-Induced Shape Transformation of PbSe Nanocrystals Type A1 Journal article
  Year 2017 Publication Chemistry of materials Abbreviated Journal Chem Mater
  Volume 29 Issue 29 Pages 4122-4128
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) We present a study of the relation between the surface chemistry and nanocrystal shape of PbSe nanocrystals with a variable Pb-to-Se stoichiometry and density of oleate ligands. The oleate ligand density and binding configuration are monitored by nuclear magnetic resonance and Fourier transform infrared absorbance spectroscopy, allowing us to quantify the number of surface-attached ligands per NC and the nature of the surface−Pb−oleate configuration. The three-dimensional shape of the PbSe nanocrystals is obtained from high-angle annular dark field scanning transmission electron microscopy combined with an atom counting method. We show that the enhanced oleate capping results in a stabilization and extension of the {111} facets, and a crystal shape transformation from a truncated nanocube to a truncated octahedron.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000401221700034 Publication Date 2017-05-09
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0897-4756 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.466 Times cited 45 Open Access OpenAccess
  Notes D.V. acknowledges the European Research Council, ERC advanced grant, Project 692691-First Step, for financial support. We also acknowledge the Dutch FOM programme “Designing Dirac carriers in honeycomb semiconductor superlattices” (FOM Program 152) for financial support. The authors gratefully acknowledge funding from the Research Foundation Flanders (G.036915, G.037413, and funding of a Ph.D. research grant to K.H.W.v.d.B. and a postdoctoral grant to B.G.). S.B. acknowledges the European Research Council, ERC Grant 335078-Colouratom. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara Approved Most recent IF: 9.466
  Call Number EMAT @ emat @ c:irua:143750 c:irua:142983UA @ admin @ c:irua:143750 Serial 4571
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Author Bal, K.M.; Bogaerts, A.; Neyts, E.C.
  Title Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
  Volume 11 Issue 2 Pages 401-406
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) We present an approach to incorporate the effect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at low temperature, is simulated by applying a specifically tailored bias potential. Our method can be readily applied to any (classical or quantum mechanical) MD setup at virtually no additional computational cost and allows the study of reactions of vibrationally excited molecules in nonequilibrium environments such as plasmas. In combination with enhanced sampling methods, the vibrational efficacy and mode selectivity of vibrationally stimulated reactions can then be quantified in terms of chemically relevant observables, such as reaction rates and apparent free energy barriers. We first validate our method for the prototypical hydrogen exchange reaction and then show how it can capture the effect of vibrational excitation on a symmetric SN2 reaction and radical addition on CO2.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000508473400008 Publication Date 2020-01-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.7 Times cited Open Access
  Notes Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Departement Economie, Wetenschap en Innovatie van de Vlaamse Overheid; K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation − Flanders), Grant 12ZI420N, and through a TOP-BOF research project of the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government− department EWI. Approved Most recent IF: 5.7; 2020 IF: 9.353
  Call Number PLASMANT @ plasmant @c:irua:165587 Serial 5442
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Author Wiorek, A.; Parrilla, M.; Cuartero, M.; Crespo, G.A.
  Title Epidermal patch with glucose biosensor : pH and temperature correction toward more accurate sweat analysis during sport practice Type A1 Journal article
  Year 2020 Publication Analytical Chemistry Abbreviated Journal Anal Chem
  Volume 92 Issue 14 Pages 10153-10161
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract (up) We present an epidermal patch for glucose analysis in sweat incorporating for the first time pH and temperature correction according to local dynamic fluctuations in sweat during on-body tests. This sort of correction is indeed the main novelty of the paper, being crucial toward reliable measurements in every sensor based on an enzymatic element whose activity strongly depends on pH and temperature. The results herein reported for corrected glucose detection during on-body measurements are supported by a two-step validation protocol: with the biosensor operating off- and on-bodily, correlating the results with UV-vis spectrometry and/or ion chromatography. Importantly, the wearable device is a flexible skin patch that comprises a microfluidic cell designed with a sweat collection zone coupled to a fluidic channel in where the needed electrodes are placed: glucose biosensor, pH potentiometric electrode and a temperature sensor. The glucose biosensor presents a linear range of response within the expected physiological levels of glucose in sweat (10-200 mu M), and the calibration parameters are dynamically adjusted to any change in pH and temperature during the sport practice by means of a new “correction approach”. In addition, the sensor displays a fast response time, appropriate selectivity, and excellent reversibility. A total of 9 validated on-body tests are presented: the outcomes revealed a great potential of the wearable glucose sensor toward the provision of reliable physiological data linked to individuals during sport activity. In particular, the developed “correction approach” is expected to impact into the next generation of wearable devices that digitalize physiological activities through chemical information in a trustable manner for both sport and healthcare applications.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000554986200089 Publication Date 2020-06-26
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 7.4 Times cited Open Access
  Notes Approved Most recent IF: 7.4; 2020 IF: 6.32
  Call Number UA @ admin @ c:irua:175265 Serial 7931
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Author Canossa, S.; Ferrari, E.; Sippel, P.; Fischer, J.K.H.; Pfattner, R.; Frison, R.; Masino, M.; Mas-Torrent, M.; Lunkenheimer, P.; Rovira, C.; Girlando, A.
  Title Tetramethylbenzidine-TetrafluoroTCNQ (TMB-TCNQF(4)) : a narrow-gap semiconducting salt with room-temperature relaxor ferroelectric behavior Type A1 Journal article
  Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 125 Issue 46 Pages 25816-25824
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract (up) We present an extension and revision of the spectroscopic and structural data of the mixed-stack charge-transfer (CT) crystal 3,3 ',5,5 '-tetramethylbenzidine-tetrafluorotetracyano-quinodimethane (TMB-TCNQF4), associated with new electric and dielectric measurements. Refinement of synchrotron structural data at low temperature has led to revise the previously reported C2/m structure. The revised structure is P2(1)/m, with two dimerized stacks per unit cell, and is consistent with the low temperature vibrational data. However, polarized Raman data in the low-frequency region also indicate that by increasing temperature above 200 K, the structure presents an increasing degree of disorder, mainly along the stack axis. X-ray diffraction data at room temperature have confirmed that the correct structure is P2(1)/ m -no phase transitions -but did not allow substantiating the presence of disorder. On the other hand, dielectric measurements have evidenced a typical relaxor ferroelectric behavior already at room temperature, with a peak in the real part of dielectric constant epsilon'(T,v) around 200 K and 0.1 Hz. The relaxor behavior is explained in terms of the presence of spin solitons separating domains of opposite polarity that yield to ferroelectric nanodomains. TMB-TCNQF(4) is confirmed to be a narrow-gap band semiconductor (Ea similar to 0.3 eV) with a room-temperature conductivity of similar to 10(-4) Omega(-1) cm(-1).
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000731170500008 Publication Date 0000-00-00
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.536 Times cited Open Access Not_Open_Access
  Notes A.G. thanks Prof. Pascale Foury-Leylekian for very helpful discussions about the crystallographic issues. R.F. thanks Prof. Anthony Linden for his help in the X-ray diffraction data collection. J.K.H.F. and P.L. acknowledge funding from the Deutsche Forschungsgemeinschaft (DFG) via the Transregional Collaborative Research Center TRR80 (Augsburg, Munich). R.P. and M.M.-T. acknowledge support from the Marie Curie Cofund, Beatriu de Pinós Fellowships (Grant nos. AGAUR 2017 BP 00064). This work was also supported by the Spanish Ministry project GENESIS PID2019-111682RBI00, the “Severo Ochoa” Programme for Centers of Excellence in R&D (FUNFUTURE, CEX2019-000917-S), and the Generalitat de Catalunya (2017-SGR-918). The Elettra Synchrotron (CNR Trieste) is acknowledged for granting the beamtime at the single-crystal diffraction beamline XRD1 (Proposal ID 20185483). In Parma, the work has benefited from the equipment and support of the COMP-HUB Initiative, funded by the “Departments of Excellence” program of the Approved Most recent IF: 4.536
  Call Number UA @ admin @ c:irua:184866 Serial 7066
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Author He, Z.B.; Deng, G.; Tian, H.; Xu, Q.; Van Tendeloo, G.
  Title 90° Rotation of orbital stripes in bilayer manganite PrCa2Mn2O7 studied by in situ transmission electron microscopy Type A1 Journal article
  Year 2013 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
  Volume 200 Issue Pages 287-293
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) We present an in situ transmission electron microscopy study on the half-doped bilayer manganite PrCa2Mn2O7 to reveal the rotation process of the orbital stripes. Between the reported initial and final ordering phases, we identified an intermediate state with two sets of satellite spots to bridge the 90° rotation of the orbital stripes. Furthermore, we determined that the rotation of the orbital stripes does not always occur. Some restricted conditions for the orbital rotation to occur were found and reasons are discussed.
  Address
  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos 000317158000043 Publication Date 2013-02-08
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.299 Times cited 5 Open Access
  Notes Countatoms Approved Most recent IF: 2.299; 2013 IF: 2.200
  Call Number UA @ lucian @ c:irua:106183 Serial 20
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Author Mikita, R.; Aharen, T.; Yamamoto, T.; Takeiri, F.; Ya, T.; Yoshimune, W.; Fujita, K.; Yoshida, S.; Tanaka, K.; Batuk, D.; Abakumov, A.M.; Brown, C.M.; Kobayashi, Y.; Kageyama, H.;
  Title Topochemical nitridation with anion vacancy -assisted N3-/O2- exchange Type A1 Journal article
  Year 2016 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc
  Volume 138 Issue 138 Pages 3211-3217
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) We present how the introduction of anion vacancies in oxyhydrides enables a route to access new oxynitrides, by conducting ammonolysis of perovskite oxyhydride EuTiO3-xHx (x similar to 0.18). At 400 degrees C, similar to our studies on BaTiO3-xHx, hydride lability enables a low temperature direct ammonolysis of EUTi3.82+O-2.82/H-0.18, leading to the N3-/H--exchanged product EuTi4+O2.82No0.12 square 0.06 center dot When the ammonolysis temperature was increased up to 800 degrees C, we observed a further nitridation involving N3-/O2- exchange, yielding a fully oxidized Eu3+Ti4+O2N with the GdFeO3-type distortion (Pnma) as a metastable phase, instead of pyrochlore structure. Interestingly, the same reactions using the oxide EuTiO3 proceeded through a 1:1 exchange of N3- with O-2 only above 600 degrees C and resulted in incomplete nitridation to EuTi02.25N0.75, indicating that anion vacancies created during the initial nitridation process of EuTiO2.82H0.18 play a crucial role in promoting anion (N3-/O2-) exchange at high temperatures. Hence, by using (hydride-induced) anion-deficient precursors, we should be able to expand the accessible anion composition of perovskite oxynitrides.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000371945800055 Publication Date 2016-02-08
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 13.858 Times cited 28 Open Access
  Notes Approved Most recent IF: 13.858
  Call Number UA @ lucian @ c:irua:133156 Serial 4266
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Author Verbruggen, S.W.; Keulemans, M.; van Walsem, J.; Tytgat, T.; Lenaerts, S.; Denys, S.
  Title CFD modeling of transient adsorption/desorption behavior in a gas phase photocatalytic fiber reactor Type A1 Journal article
  Year 2016 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
  Volume 292 Issue Pages 42-50
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract (up) We present the use of computational fluid dynamics (CFD) for accurately determining the adsorption parameters of acetaldehyde on photocatalytic fiber filter material, integrated in a continuous flow system. Unlike the traditional analytical analysis based on Langmuir adsorption, not only steady-state situations but also transient phenomena can be accounted for. Air displacement effects in the reactor and gas detection cell are investigated and inherently made part of the model. Incorporation of a surface aldol condensation reaction in the CFD analysis further improves the accuracy of the model which enables to extract precise, intrinsic adsorption parameters for situations in which analytical analysis would otherwise fail.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000373648000005 Publication Date 2016-02-09
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1385-8947; 1873-3212 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.216 Times cited 12 Open Access
  Notes ; S.W.V. acknowledges the Research Foundation – Flanders (FWO) for a postdoctoral fellowship. M.K. acknowledges the IWT for a Ph.D. fellowship. Konstantina Kalafata and Ioanna Fasaki are greatly thanked for providing the NanoPhos suspension. Bioscience Engineering bachelor students M. Gerritsma, J. Helsen and Y. Riahi Drif are thanked for their assistance in performing the adsorption experiments. ; Approved Most recent IF: 6.216
  Call Number UA @ admin @ c:irua:130876 Serial 5934
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Author Li, K.; Liu, J.-L.; Li, X.-S.; Lian, H.-Y.; Zhu, X.; Bogaerts, A.; Zhu, A.-M.
  Title Novel power-to-syngas concept for plasma catalytic reforming coupled with water electrolysis Type A1 Journal article
  Year 2018 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
  Volume 353 Issue Pages 297-304
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract (up) We propose a novel Power to Synthesis Gas (P2SG) approach, composed of two high-efficiency and renewable electricity-driven units, i.e., plasma catalytic reforming (PCR) and water electrolysis (WE), to produce high quality syngas from CH4, CO2 and H2O. As WE technology is already commercial, we mainly focus on the PCR unit, consisting of gliding arc plasma and Ni-based catalyst, for oxidative dry reforming of methane. An energy efficiency of 78.9% and energy cost of 1.0 kWh/Nm3 at a CH4 conversion of 99% and a CO2 conversion of 79% are obtained. Considering an energy efficiency of 80% for WE, the P2SG system yields an overall energy efficiency of 79.3% and energy cost of 1.8 kWh/Nm3. High-quality syngas is produced without the need for posttreatment units, featuring the ideal stoichiometric number of 2, with concentration of 94.6 vol%, and a desired CO2 fraction of 1.9 vol% for methanol synthesis. The PCR unit has the advantage of fast response to adapting to fluctuation of renewable electricity, avoiding local hot spots in the catalyst bed and coking, in contrast to conventional catalytic processes. Moreover, pure O2 from the WE unit is directly utilized by the PCR unit for oxidative dry reforming of methane, and thus, no air separation unit, like in conventional processes, is required. This work demonstrates the viability of the P2SG approach for large-scale energy storage of renewable electricity via electricity-to-fuel conversion.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000441527900029 Publication Date 2018-07-20
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.216 Times cited 7 Open Access OpenAccess
  Notes This project is supported by the National Natural Science Foundation of China (11705019, 11475041), the Fundamental Research Funds for the Central Universities (DUT16QY49, DUT16LK16) and the Fund for Scientific Research Flanders (FWO; grant G.0383.16N). Approved Most recent IF: 6.216
  Call Number PLASMANT @ plasmant @c:irua:153059 Serial 5049
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Author Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V.
  Title High-throughput analysis of tetragonal transition metal Xenes Type A1 Journal article
  Year 2022 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 24 Issue 48 Pages 29406-29412
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract (up) We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000892446100001 Publication Date 2022-11-30
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.3 Times cited 1 Open Access Not_Open_Access
  Notes Approved Most recent IF: 3.3
  Call Number UA @ admin @ c:irua:192762 Serial 7310
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Author Otero-Martinez, C.; Imran, M.; Schrenker, N.J.; Ye, J.; Ji, K.; Rao, A.; Stranks, S.D.; Hoye, R.L.Z.; Bals, S.; Manna, L.; Perez-Juste, J.; Polavarapu, L.
  Title Fast A-site cation cross-exchange at room temperature : single-to double- and triple-cation halide perovskite nanocrystals Type A1 Journal article
  Year 2022 Publication Angewandte Chemie: international edition in English Abbreviated Journal Angew Chem Int Edit
  Volume 61 Issue 34 Pages e202205617-11
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract (up) We report here fast A-site cation cross-exchange between APbX(3) perovskite nanocrystals (NCs) made of different A-cations (Cs (cesium), FA (formamidinium), and MA (methylammonium)) at room temperature. Surprisingly, the A-cation cross-exchange proceeds as fast as the halide (X=Cl, Br, or I) exchange with the help of free A-oleate complexes present in the freshly prepared colloidal perovskite NC solutions. This enabled the preparation of double (MACs, MAFA, CsFA)- and triple (MACsFA)-cation perovskite NCs with an optical band gap that is finely tunable by their A-site composition. The optical spectroscopy together with structural analysis using XRD and atomically resolved high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and integrated differential phase contrast (iDPC) STEM indicates the homogeneous distribution of different cations in the mixed perovskite NC lattice. Unlike halide ions, the A-cations do not phase-segregate under light illumination.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000823857300001 Publication Date 2022-06-24
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1433-7851; 0570-0833 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 16.6 Times cited 28 Open Access OpenAccess
  Notes L.P. acknowledges the support from the Spanish Ministerio de Ciencia e Innovacion through Ramon y Cajal grant (RYC2018-026103-I) and the Spanish State Research Agency (Grant No. PID2020-117371RA-I00), the grant from the Xunta de Galicia (ED431F2021/05). N.J.S. acknowledges financial support from the Research Foundation-Flanders via a postdoctoral fellowship (FWO Grant No. 1238622N). S.B. thanks the financial support of the European Research Council (ERC-CoG-2019815128) and of the European Commission (EUSMI, Grant 731019). R.L.Z.H. thanks the Royal Academy of Engineering through the Research Fellowships scheme (No.: RF\201718\1701). S.D.S. and K.J. acknowledge the Royal Society for funding. S.D.S. acknowledges the Royal Society and Tata Group (UF150033). The work has received funding from the European Research Council under the European Union's Horizon 2020 research and innovation programme (HYPERION -grant agreement no. 756962). The authors acknowledge the Engineering and Physical Sciences Research Council (EPSRC) for funding (EP/R023980/1). M.I. and L.M. acknowledge financial support from the Italian Ministry of University and Research (MIUR) through the Flag-Era JTC2019 project “Solution-Processed Perovskite/Graphene Nanocomposites for Self-Powered Gas Sensors” (PeroGaS). The authors acknowledge the Universidade de Vigo/CISUG for open access funding. Approved Most recent IF: 16.6
  Call Number UA @ admin @ c:irua:189675 Serial 7083
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Author Akbali, B.; Yagmurcukardes, M.; Peeters, F.M.; Lin, H.-Y.; Lin, T.-Y.; Chen, W.-H.; Maher, S.; Chen, T.-Y.; Huang, C.-H.
  Title Determining the molecular orientation on the metal nanoparticle surface through surface-enhanced Raman spectroscopy and density functional theory simulations Type A1 Journal article
  Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 125 Issue 29 Pages 16289-16295
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract (up) We report here the efficacy of surface-enhanced Raman spectroscopy (SERS) measurements as a probe for molecular orientation. 4-Aminobenzoic acid (PABA) on a surface consisting of silver (Ag) nanoparticles (NPs) is investigated. We find that the orientation of the PABA molecule on the SERS substrate is estimated based on the relative change in the magnitude of the C-H stretching bands on the SERS substrate, and it is found that the molecule assumes a horizontal orientation on the Ag-NP surface. The strong molecule-metal interaction is determined by an abnormal enhanced SERS band appearing at 980 cm(-1), and the peak is assigned to an out-of-plane amine vibrational mode, which is supported by our ab initio calculations. DFT-based Raman activity calculations corroborate the SERS results, revealing that (i) the PABA molecule attaches to the surface of Ag-NPs with its alpha dimers rather than single-molecule binding and (ii) the molecule preserves its alpha dimers in an aqueous environment. Our results demonstrate that SERS can be used to gain deeper insights into the molecular orientation on metal nanoparticle surfaces.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000680445800055 Publication Date 2021-07-19
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.536 Times cited 9 Open Access Not_Open_Access
  Notes Approved Most recent IF: 4.536
  Call Number UA @ admin @ c:irua:180455 Serial 6978
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