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Author Horemans, B.; Cardell, C.; Bencs, L.; Kontozova-Deutsch, V.; De Wael, K.; Van Grieken, R.
  Title (down) Evaluation of airborne particles at the Alhambra monument in Granada, Spain Type A1 Journal article
  Year 2011 Publication Microchemical journal Abbreviated Journal Microchem J
  Volume 99 Issue 2 Pages 429-438
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract As a part of an ongoing investigation regarding the air quality at the Alhambra monument (UNESCO World Cultural Heritage), indoor and outdoor atmospheric aerosols (PM1 and PM10-1) and pollutant gases (O3, NO2, SO2 and NH3) were studied during summer and winter. Bulk elements, ionic compounds and black carbon (BC) in aerosols were analyzed with X-ray fluorescence spectrometry, ion chromatography and aethalometry/reflectometry, respectively. Natural PM10-1 aerosols, such as carbonate-rich soil and sea salts, reacted with a typical urban atmosphere, producing a mixture of particulates with diverse chemical composition. The content/formation of secondary inorganic aerosols depended on the air temperature and absolute humidity. Ratios of typical mineral elements (i.e., Ti/Fe and Si/Fe) showed that Saharan dust events contribute to the composition of the observed mineral aerosol content. BC, V and Ni originated from diesel exhaust, while Cu, Cr, Pb and Zn came mainly from non-exhaust vehicular emissions. Weathering phenomena, such as blackening and pigment discoloration, which could arise from gradual aerosol deposition indoors, are discussed.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000295770700042 Publication Date 2011-06-28
  Series Editor Series Title Abbreviated Series Title
  Series Volume 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 39 Open Access
  Notes ; ; Approved Most recent IF: 3.034; 2011 IF: 3.048
  Call Number UA @ admin @ c:irua:91720 Serial 5611
Permanent link to this record
 
 
Author Janssens, K.; van Espen, P.; Van 't dack, L.
  Title (down) Euroanalysis 14: the European Conference on Analytical Chemistry Type Editorial
  Year 2008 Publication Analytical and bioanalytical chemistry Abbreviated Journal Anal Bioanal Chem
  Volume 391 Issue 4 Pages 1107-1108
  Keywords Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000256088700001 Publication Date 2008-05-05
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1618-2642 ISBN Additional Links UA library record; WoS full record
  Impact Factor 3.431 Times cited Open Access
  Notes Approved Most recent IF: 3.431; 2008 IF: 3.328
  Call Number UA @ admin @ c:irua:69316 Serial 5608
Permanent link to this record
 
 
Author Neyts, E.C.; Thijsse, B.J.; Mees, M.J.; Bal, K.M.; Pourtois, G.
  Title (down) Establishing uniform acceptance in force biased Monte Carlo simulations Type A1 Journal article
  Year 2012 Publication Journal of chemical theory and computation Abbreviated Journal J Chem Theory Comput
  Volume 8 Issue 6 Pages 1865-1869
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000305092400002 Publication Date 2012-05-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1549-9618;1549-9626; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.245 Times cited 20 Open Access
  Notes Approved Most recent IF: 5.245; 2012 IF: 5.389
  Call Number UA @ lucian @ c:irua:99090 Serial 1082
Permanent link to this record
 
 
Author Wiorek, A.; Parrilla, M.; Cuartero, M.; Crespo, G.A.
  Title (down) 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 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.
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  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
Permanent link to this record
 
 
Author Rahemi, V.; Trashin, S.; Hafideddine, Z.; Meynen, V.; Van Doorslaer, S.; De Wael, K.
  Title (down) Enzymatic sensor for phenols based on titanium dioxide generating surface confined ROS after treatment with H2O2 Type A1 Journal article
  Year 2019 Publication Sensors and actuators : B : chemical Abbreviated Journal Sensor Actuat B-Chem
  Volume 283 Issue 283 Pages 343-348
  Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract Titanium dioxide (TiO2) is a popular material as host matrix for enzymes. We now evidence that TiO2 can accumulate and retain reactive oxygen species after treatment by hydrogen peroxide (H2O2) and support redox cycling of a phenolic analyte between horseradish peroxidase (HRP) and an electrode. The proposed detection scheme is identical to that of second generation biosensors, but the measuring solution requires no dissolved H2O2. This significantly simplifies the analysis and overcomes issues related to H2O2 being present (or generated) in the solution. The modified electrodes showed rapid stabilization of the baseline, a low noise level, fast realization of a steady-state current response, and, in addition, improved sensitivity and limit of detection compared to the conventional approach, i.e. in the presence of H2O2 in the measuring solution. Hydroquinone, 4-aminophenol, and other phenolic compounds were successfully detected at sub-μM concentrations. Particularly, a linear response in the concentration range between 0.025 and 2 μM and LOD of 24 nM was demonstrated for 4-aminophenol. The proposed sensor design goes beyond the traditional concept with three sensors generations offering a new possibility for the development of enzymatic sensors based on peroxidases and the formation of ROS on titania after treatment with H2O2.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000455854000043 Publication Date 2018-12-10
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0925-4005 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.401 Times cited 1 Open Access
  Notes ; The authors thank the University of Antwerp for GOA funding and the Scientific Research-Flanders (FWO) (grant 12T4219N). V. Rahemi is financially supported through a postdoctoral fellowship of the Research Foundation-Flanders (FWO). ; Approved Most recent IF: 5.401
  Call Number UA @ admin @ c:irua:155665 Serial 5605
Permanent link to this record
 
 
Author Bal, K.M.; Bogaerts, A.; Neyts, E.C.
  Title (down) 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 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.
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  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
Permanent link to this record
 
 
Author Burriel, M.; Santiso, J.; Rossell, M.D.; Van Tendeloo, G.; Figueras, A.; Garcia, G.
  Title (down) Enhancing total conductivity of La2NiO4+\delta epitaxial thin films by reducing thickness Type A1 Journal article
  Year 2008 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 112 Issue 29 Pages 10982-10987
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract High quality epitaxial c axis oriented La2NiO4+ä thin films have been prepared by the pulsed injection metal organic chemical vapor deposition technique on different substrates. High-resolution electron microscopy/transmission electron microscopy has been used to confirm the high crystalline quality of the deposited films. The c-parameter evolution has been studied by XRD as a function of time and gas atmosphere. The high temperature transport properties along the basal a−b plane of epitaxial La2NiO4+ä films have been measured, and the total conductivity of the layers has been found to increase as the thickness is reduced. Layers of 50 nm and thinner have shown a maximum conductivity larger than that measured for single-crystals, in particular, the 33 nm thick films with a conductivity of 475 S/cm in oxygen correspond to the highest value measured to date for this material.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000257724100057 Publication Date 2008-06-27
  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 35 Open Access
  Notes Approved Most recent IF: 4.536; 2008 IF: 3.396
  Call Number UA @ lucian @ c:irua:76440 Serial 1067
Permanent link to this record
 
 
Author Van Winckel, T.; Ngo, N.; Sturm, B.; Al-Omari, A.; Wett, B.; Bott, C.; Vlaeminck, S.E.; De Clippeleir, H.
  Title (down) Enhancing bioflocculation in high-rate activated sludge improves effluent quality yet increases sensitivity to surface overflow rate Type A1 Journal article
  Year 2022 Publication Chemosphere Abbreviated Journal Chemosphere
  Volume 308 Issue 2 Pages 136294-11
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract High-rate activated sludge (HRAS) relies on good bioflocculation and subsequent solid-liquid separation to maximize the capture of organics. However, full-scale applications often suffer from poor and unpredictable effluent suspended solids (ESS). While the biological aspects of bioflocculation are thoroughly investigated, the effects of fines (settling velocity < 0.6 m3/m2/h), shear and surface overflow rate (SOR) are unclear. This work tackled the impact of fines, shear, and SOR on the ESS in absence of settleable influent solids. This was assessed on a full-scale HRAS step-feed (SF) and pilot-scale HRAS contact-stabilization (CS) configuration using batch settling tests, controlled clarifier experiments, and continuous operation of reactors. Fines contributed up to 25% of the ESS in the full-scale SF configuration. ESS decreased up to 30 mg TSS/L when bioflocculation was enhanced with the CS configuration. The feast-famine regime applied in CS promoted the production of high-quality extracellular polymeric substances (EPS). However, this resulted in a narrow and unfavorable settling velocity distribution, with 50% ± 5% of the sludge mass settling between 0.6 and 1.5 m3/m2/h, thus increasing sensitivity towards SOR changes. A low shear environment (20 s−1) before the clarifier for at least one min was enough to ensure the best possible settling velocity distribution, regardless of prior shear conditions. Overall, this paper provides a more complete view on the drivers of ESS in HRAS systems, creating the foundation for the design of effective HRAS clarifiers. Tangible recommendations are given on how to manage fines and establish the optimal settling velocity of the sludge.
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  Corporate Author Thesis
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  Language Wos 000863979600006 Publication Date 2022-09-06
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0045-6535; 1879-1298 ISBN Additional Links UA library record; WoS full record
  Impact Factor 8.8 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 8.8
  Call Number UA @ admin @ c:irua:190187 Serial 7154
Permanent link to this record
 
 
Author Badalov, S.V.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H.
  Title (down) Enhanced stability of single-layer w-Gallenene through hydrogenation Type A1 Journal article
  Year 2018 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 122 Issue 49 Pages 28302-28309
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract Using density functional theory based first-principles calculations, the effect of surface hydrogenation on the structural, dynamical, electronic, and mechanical properties of monolayer washboard-gallenene (w-gallenene) is investigated. It is found that the dynamically stabilized strained monolayer of w-gallenene has a metallic nonmagnetic ground state. Both one-sided and two-sided hydrogenations of w-gallenene suppress its dynamical instability even when unstrained. Unlike one-sided hydrogenated monolayer w-gallenene (os-w-gallenene), two-sided hydrogenated monolayer w-gallenene (ts-w-gallenene) possesses the same crystal structure as w-gallenene. Electronic band structure calculations reveal that monolayers of hydrogenated derivatives of w-gallenene exhibit also metallic nonmagnetic ground state. Moreover, the linear-elastic constants, in-plane stiffness and Poisson ratio, are enhanced by hydrogenation, which is opposite to the behavior of other hydrogenated monolayer crystals. Furthermore, monolayer w-gallenene and ts-w-gallenene remain dynamically stable up to relatively higher biaxial strains as compared to borophene. With its enhanced dynamical stability, robust metallic character, and enhanced linear-elastic properties, hydrogenated monolayer w-gallenene is a potential candidate for nanodevice applications as a two-dimensional flexible metal.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000453488300053 Publication Date 2018-11-12
  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 20 Open Access
  Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work was supported by FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; Approved Most recent IF: 4.536
  Call Number UA @ admin @ c:irua:156229 Serial 5210
Permanent link to this record
 
 
Author Burriel, M.; Garcia, G.; Rossell, M.D.; Figueras, A.; Van Tendeloo, G.; Santiso, J.
  Title (down) Enhanced high-temperature electronic transport properties in nanostructured epitaxial thin films of the Lan+1NinO3n+1 Ruddlesden-Popper series (n = 1, 2, 3, ∞) Type A1 Journal article
  Year 2007 Publication Chemistry of materials Abbreviated Journal Chem Mater
  Volume 19 Issue 16 Pages 4056-4062
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000248439400029 Publication Date 2007-07-17
  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 22 Open Access
  Notes Approved Most recent IF: 9.466; 2007 IF: 4.883
  Call Number UA @ lucian @ c:irua:65937 Serial 1050
Permanent link to this record
 
 
Author Serrano-Sevillano, J.; Reynaud, M.; Saracibar, A.; Altantzis, T.; Bals, S.; van Tendeloo, G.; Casas-Cabanas, M.
  Title (down) Enhanced electrochemical performance of Li-rich cathode materials through microstructural control Type A1 Journal article
  Year 2018 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 20 Issue 20 Pages 23112-23122
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The microstructural complexity of Li-rich cathode materials has so far hampered understanding the critical link between size, morphology and structural defects with both capacity and voltage fadings that this family of materials exhibits. Li2MnO3 is used here as a model material to extract reliable structure–property

relationships that can be further exploited for the development of high-performing and long-lasting Li-rich oxides. A series of samples with microstructural variability have been prepared and thoroughly characterized using the FAULTS software, which allows quantification of planar defects and extraction of

average crystallite sizes. Together with transmission electron microscopy (TEM) and density functional theory (DFT) results, the successful application of FAULTS analysis to Li2MnO3 has allowed rationalizing the synthesis conditions and identifying the individual impact of concurrent microstructural features on

both voltage and capacity fadings, a necessary step for the development of high-capacity Li-ion cathode materials with enhanced cycle life.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000445220500071 Publication Date 2018-08-24
  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 36 Open Access OpenAccess
  Notes This work was supported by the Spanish Ministerio de la Economı´a y de la Competitividad through the project IONSTORE (MINECO ref. ENE2016-81020-R). The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative-I3). JSS and AS are grateful for computing time provided by the Spanish i2Basque Centers. MR acknowledges the Spanish State for its financial support through her post-doctoral grant Juan de la Cierva – Formacio´n (MINECO ref. FJCI-2014-19990) and her international mobility grant Jose´ Castillejos (MECD ref. CAS15/00354). S. B. acknowledges funding from the European Research Council (ERC starting grant #335078 Colouratom) and T. A. a postdoctoral grant from the Research Foundation Flanders (FWO). (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara Approved Most recent IF: 4.123
  Call Number EMAT @ emat @c:irua:154782UA @ admin @ c:irua:154782 Serial 5062
Permanent link to this record
 
 
Author Parrilla, M.; Joosten, F.; De Wael, K.
  Title (down) Enhanced electrochemical detection of illicit drugs in oral fluid by the use of surfactant-mediated solution Type A1 Journal article
  Year 2021 Publication Sensors And Actuators B-Chemical Abbreviated Journal Sensor Actuat B-Chem
  Volume 348 Issue Pages 130659
  Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
  Abstract Illicit drug consumption is a worldwide worrying phenomenon that troubles modern society. For this reason, law enforcement agencies (LEAs) are placing tremendous efforts into tackling the spreading of such substances among our community. New sensing technologies can facilitate the LEAs duties by providing portable and affordable analytical devices. Herein, we present for the first time a sensitive and low-cost electrochemical method, i.e. square-wave adsorptive stripping voltammetry on carbon screen-printed electrodes (SPE), for the detection of five illicit drugs (i.e. cocaine, heroin, 3,4-methylenedioxymethamphetamine, 4-chloro-alpha-pyrrolidinovalerophenone, and ketamine) in oral fluid by the aid of a surfactant. Particularly, the surfactant is adsorbed at the carbon electrode’s surface and yields the adsorption of illicit drug molecules, allowing for an enhanced electrochemical signal in comparison to surfactant-free media. First, the surfactant-mediated behavior is deeply explored at the SPE by cyclic voltammetry, electrochemical impedance spectroscopy, and Fourier-transform infrared spectroscopy. Subsequently, the electrochemical behavior of the five illicit drugs is studied and optimized to render optimal analytical performance. Accordingly, the analytical system exhibited a wide linear concentration range from 1 to 30 µM with sub-micromolar limits of detection and high sensitivity. This performance is similar to other reported electrochemical sensors, but with the advantage of using an unmodified SPE, thus avoiding costly and complex functionalization of the SPE. Finally, the methodology was evaluated in diluted oral fluid samples spiked with illicit drugs. Overall, this work describes a simple, rapid, portable, and sensitive method for the detection of illicit drugs aiming to provide oral fluid testing opportunities to LEAs.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000701915600005 Publication Date 2021-08-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0925-4005 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.401 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 5.401
  Call Number UA @ admin @ c:irua:181307 Serial 7912
Permanent link to this record
 
 
Author Wang, Y.; Sentosun, K.; Li, A.; Coronado-Puchau, M.; Sánchez-Iglesias, A.; Li, S.; Su, X.; Bals, S.; Liz-Marzán, L.M.
  Title (down) Engineering Structural Diversity in Gold Nanocrystals by Ligand-Mediated Interface Control Type A1 Journal article
  Year 2015 Publication Chemistry of materials Abbreviated Journal Chem Mater
  Volume 27 Issue 27 Pages 8032-8040
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Surface and interface control is fundamentally important for crystal growth engineering, catalysis, surface enhanced spectroscopies, and self-assembly, among other processes and applications. Understanding the role of ligands in regulating surface properties of plasmonic metal nanocrystals during growth has received considerable attention. However, the underlying mechanisms and the diverse functionalities of ligands are yet to be fully addressed. In this contribution,

we report a systematic study of ligand-mediated interface control in seeded growth of gold nanocrystals, leading to diverse and exotic nanostructures with an improved surface enhanced Raman scattering (SERS) activity. Three dimensional transmission electron microscopy (3D TEM) revealed an intriguing gold shell growth process mediated by the bifunctional ligand 1,4-benzenedithiol (BDT), which leads to a unique crystal growth mechanism as compared to other ligands, and subsequently to the concept of interfacial energy control mechanism. Volmer-Weber growth mode was proposed to be responsible for BDT-mediated seeded growth, favoring the strongest interfacial energy and generating an asymmetric island growth pathway with internal crevices/gaps. This additionally favors incorporation of BDT at the plasmonic nanogaps, thereby generating strong SERS activity with a maximum efficiency for a core-semishell configuration obtained along seeded growth. Numerical modeling was used to explain this observation. Interestingly, the same strategy can be used to engineer the structural diversity of this system, by using gold nanoparticle seeds with various sizes and shapes, and varying the [Au3+]/[Au0] ratio. This rendered a series of diverse and exotic plasmonic nanohybrids such as semishell-coated gold nanorods, with embedded Raman-active tags and Janus surface with distinct surface functionalities.

These would greatly enrich the plasmonic nanostructure toolbox for various studies and applications such as anisotropic nanocrystal engineering, SERS, and high-resolution Raman bioimaging or nanoantenna devices.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000366223200023 Publication Date 2015-10-09
  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 18 Open Access OpenAccess
  Notes The authors thank Bart Goris for his help with electron tomography. This work was funded by the European Commission (Grant #310445-2, SAVVY). The authors acknowledge financial support from European Research Council (ERC Advanced Grant # 267867- PLASMAQUO, ERC Starting Grant #335078-COLOURATOMS). The authors also appreciate financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative N. 262348 European Soft Matter Infrastructure, ESMI). Wang Y. and Su X. would like to acknowledge the Agency for Science, Technology and Research (A*STAR), Singapore, for the financial support under the Grant JCO 14302FG096. M. C.-P. acknowledges an FPU scholarship from the Spanish Ministry of Education, Culture and Sports.; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); Approved Most recent IF: 9.466; 2015 IF: 8.354
  Call Number c:irua:129598 c:irua:129598 Serial 3972
Permanent link to this record
 
 
Author Çakir, D.; Sevik, C.; Peeters, F.M.
  Title (down) Engineering electronic properties of metal-MoSe2 interfaces using self-assembled monolayers Type A1 Journal article
  Year 2014 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C
  Volume 2 Issue 46 Pages 9842-9849
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Metallic contacts are critical components of electronic devices and the presence of a large Schottky barrier is detrimental for an optimal device operation. Here, we show by using first-principles calculations that a self-assembled monolayer (SAM) of polar molecules between the metal electrode and MoSe2 monolayer is able to convert the Schottky contact into an almost Ohmic contact. We choose -CH3 and -CF3 terminated short-chain alkylthiolate (i.e. SCH3 and fluorinated alkylthiolates (SCF3)) based SAMs to test our approach. We consider both high (Au) and low (Sc) work function metals in order to thoroughly elucidate the role of the metal work function. In the case of Sc, the Fermi level even moves into the conduction band of the MoSe2 monolayer upon SAM insertion between the metal surface and the MoSe2 monolayer, and hence possibly switches the contact type from Schottky to Ohmic. The usual Fermi level pinning at the metal-transition metal dichalcogenide (TMD) contact is shown to be completely removed upon the deposition of a SAM. Systematic analysis indicates that the work function of the metal surface and the energy level alignment between the metal electrode and the TMD monolayer can be tuned significantly by using SAMs as a buffer layer. These results clearly indicate the vast potential of the proposed interface engineering to modify the physical and chemical properties of MoSe2.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000344998700007 Publication Date 2014-10-16
  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 22 Open Access
  Notes ; Part of this work is supported by the Flemish Science Foundation (FWO-VI) 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). D. C. is supported by a FWO Pegasus-short Marie Curie Fellowship. C. S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK 113F096), Anadolu University (BAP-1306F281, -1404F158) and Turkish Academy of Science (TUBA). ; Approved Most recent IF: 5.256; 2014 IF: 4.696
  Call Number UA @ lucian @ c:irua:122157 Serial 1046
Permanent link to this record
 
 
Author Bigiani, L.; Andreu, T.; Maccato, C.; Fois, E.; Gasparotto, A.; Sada, C.; Tabacchi, G.; Krishnan, D.; Verbeeck, J.; Ramon Morante, J.; Barreca, D.
  Title (down) Engineering Au/MnO₂ hierarchical nanoarchitectures for ethanol electrochemical valorization Type A1 Journal article
  Year 2020 Publication Journal Of Materials Chemistry A Abbreviated Journal J Mater Chem A
  Volume 8 Issue 33 Pages 16902-16907
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract The design of eco-friendly electrocatalysts for ethanol valorization is an open challenge towards sustainable hydrogen production. Herein we present an original fabrication route to effective electrocatalysts for the ethanol oxidation reaction (EOR). In particular, hierarchical MnO(2)nanostructures are grown on high-area nickel foam scaffolds by a plasma-assisted strategy and functionalized with low amounts of optimally dispersed Au nanoparticles. This strategy leads to catalysts with a unique morphology, designed to enhance reactant-surface contacts and maximize active site utilization. The developed nanoarchitectures show superior performances for ethanol oxidation in alkaline media. We reveal that Au decoration boosts MnO(2)catalytic activity by inducing pre-dissociation and pre-oxidation of the adsorbed ethanol molecules. This evidence validates our strategy as an effective route for the development of green electrocatalysts for efficient electrical-to-chemical energy conversion.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000562931300008 Publication Date 2020-07-21
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2050-7488; 2050-7496 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 11.9 Times cited 16 Open Access OpenAccess
  Notes ; This work was financially supported by Padova University DOR 2016-2019 and P-DiSC #03BIRD2018-UNIPD OXYGENA projects, as well as by the INSTM Consortium (INSTMPD004 – NETTUNO), AMGA Foundation Mn4Energy project and Insubria University FAR2018. J. V. and D. K. acknowledge funding from the Flemish Government (Hercules), GOA project “Solarpaint” (Antwerp University) and European Union's H2020 programme under grant agreement no. 823717 ESTEEM3. The authors are grateful to Dr Gianluca Corr for skillful technical support. ; esteem3TA; esteem3reported Approved Most recent IF: 11.9; 2020 IF: 8.867
  Call Number UA @ admin @ c:irua:171989 Serial 6506
Permanent link to this record
 
 
Author Alaria, J.; Borisov, P.; Dyer, M.S.; Manning, T.D.; Lepadatu, S.; Cain, M.G.; Mishina, E.D.; Sherstyuk, N.E.; Ilyin, N.A.; Hadermann, J.; Lederman, D.; Claridge, J.B.; Rosseinsky, M.J.;
  Title (down) Engineered spatial inversion symmetry breaking in an oxide heterostructure built from isosymmetric room-temperature magnetically ordered components Type A1 Journal article
  Year 2014 Publication Chemical science Abbreviated Journal Chem Sci
  Volume 5 Issue 4 Pages 1599-1610
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Royal Society of Chemistry Place of Publication Cambridge Editor
  Language Wos 000332467400044 Publication Date 2014-01-20
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2041-6520;2041-6539; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 8.668 Times cited 24 Open Access
  Notes Approved Most recent IF: 8.668; 2014 IF: 9.211
  Call Number UA @ lucian @ c:irua:117064 Serial 1045
Permanent link to this record
 
 
Author Hollevoet, L.; Vervloessem, E.; Gorbanev, Y.; Nikiforov, A.; De Geyter, N.; Bogaerts, A.; Martens, J.A.
  Title (down) Energy‐Efficient Small‐Scale Ammonia Synthesis Process with Plasma‐enabled Nitrogen Oxidation and Catalytic Reduction of Adsorbed NOx Type A1 Journal article
  Year 2022 Publication Chemsuschem Abbreviated Journal Chemsuschem
  Volume Issue Pages
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Industrial ammonia production without CO2 emission and with low energy consumption is one of the technological grand challenges of this age. Current Haber-Bosch ammonia mass production processes work with a thermally activated iron catalyst needing high pressure. The need for large volumes of hydrogen gas and the continuous operation mode render electrification of Haber-Bosch plants difficult to achieve. Electrochemical solutions at low pressure and temperature are faced with the problematic inertness of the nitrogen molecule on electrodes. Direct reduction of N2 to ammonia is only possible with very reactive chemicals such as lithium metal, the regeneration of which is energy intensive. Here, the attractiveness of an oxidative route for N2 activation was presented. N2 conversion to NOx in a plasma reactor followed by reduction with H2 on a heterogeneous catalyst at low pressure could be an energy-efficient option for small-scale distributed ammonia production with renewable electricity and without intrinsic CO2 footprint.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000772893400001 Publication Date 2022-03-25
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1864-5631 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 8.4 Times cited Open Access OpenAccess
  Notes Vlaamse regering, HBC.2019.0108 ; Vlaamse regering; KU Leuven, C3/20/067 ; We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108). J.A.M. and A.B. acknowledge the Flemish Government for long-term structural funding (Methusalem). J.A.M. © 2022 Wiley-VCH GmbH Approved Most recent IF: 8.4
  Call Number PLASMANT @ plasmant @c:irua:187251 Serial 7054
Permanent link to this record
 
 
Author Roesler, C.; Dissegna, S.; Rechac, V.L.; Kauer, M.; Guo, P.; Turner, S.; Ollegott, K.; Kobayashi, H.; Yamamoto, T.; Peeters, D.; Wang, Y.; Matsumura, S.; Van Tendeloo, G.; Kitagawa, H.; Muhler, M.; Llabres i Xamena, F.X.; Fischer, R.A.
  Title (down) Encapsulation of bimetallic metal nanoparticles into robust zirconium-based metal-organic frameworks : evaluation of the catalytic potential for size-selective hydrogenation Type A1 Journal article
  Year 2017 Publication Chemistry: a European journal Abbreviated Journal Chem-Eur J
  Volume 23 Issue 15 Pages 3583-3594
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The realization of metal nanoparticles (NPs) with bimetallic character and distinct composition for specific catalytic applications is an intensively studied field. Due to the synergy between metals, most bimetallic particles exhibit unique properties that are hardly provided by the individual monometallic counterparts. However, as small-sized NPs possess high surface energy, agglomeration during catalytic reactions is favored. Sufficient stabilization can be achieved by confinement of NPs in porous support materials. In this sense, metal-organic frameworks (MOFs) in particular have gained a lot of attention during the last years; however, encapsulation of bimetallic species remains challenging. Herein, the exclusive embedding of preformed core-shell PdPt and RuPt NPs into chemically robust Zr-based MOFs is presented. Microstructural characterization manifests partial retention of the core-shell systems after successful encapsulation without harming the crystallinity of the microporous support. The resulting chemically robust NP@UiO-66 materials exhibit enhanced catalytic activity towards the liquid-phase hydrogenation of nitrobenzene, competitive with commercially used Pt on activated carbon, but with superior size-selectivity for sterically varied substrates.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000397502900010 Publication Date 2016-12-06
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0947-6539 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.317 Times cited 13 Open Access Not_Open_Access
  Notes ; This work is supported by the Cluster of Excellence RESOLV (EXC 1069) funded by the Deutsche Forschungsgemeinschaft (DFG). ; Approved Most recent IF: 5.317
  Call Number UA @ lucian @ c:irua:142485 Serial 4653
Permanent link to this record
 
 
Author Gonzalez-Nelson, A.; Mula, S.; Simenas, M.; Balciunas, S.; Altenhof, A.R.; Vojvodin, C.S.; Canossa, S.; Banys, J.; Schurko, R.W.; Coudert, F.-X.; van der Veen, M.A.
  Title (down) Emergence of coupled rotor dynamics in metal-organic frameworks via tuned steric interactions Type A1 Journal article
  Year 2021 Publication Journal Of The American Chemical Society Abbreviated Journal J Am Chem Soc
  Volume 143 Issue 31 Pages 12053-12062
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The organic components in metal-organic frameworks (MOFs) are unique: they are embedded in a crystalline lattice, yet, as they are separated from each other by tunable free space, a large variety of dynamic behavior can emerge. These rotational dynamics of the organic linkers are especially important due to their influence over properties such as gas adsorption and kinetics of guest release. To fully exploit linker rotation, such as in the form of molecular machines, it is necessary to engineer correlated linker dynamics to achieve their cooperative functional motion. Here, we show that for MIL-53, a topology with closely spaced rotors, the phenylene functionalization allows researchers to tune the rotors' steric environment, shifting linker rotation from completely static to rapid motions at frequencies above 100 MHz. For steric interactions that start to inhibit independent rotor motion, we identify for the first time the emergence of coupled rotation modes in linker dynamics. These findings pave the way for function-specific engineering of gear-like cooperative motion in MOFs.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000684581100022 Publication Date 2021-07-29
  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 Open Access OpenAccess
  Notes Approved Most recent IF: 13.858
  Call Number UA @ admin @ c:irua:180504 Serial 6867
Permanent link to this record
 
 
Author Bafekry, A.; Stampfl, C.; Akgenc, B.; Mortazavi, B.; Ghergherehchi, M.; Nguyen, C.V.
  Title (down) Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties Type A1 Journal article
  Year 2020 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
  Volume 22 Issue 11 Pages 6418-6433
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic and magnetic properties of C6N6 and C6N8 monolayers and lead to extraordinary and multifarious electronic properties, such as metallic, half-metallic, spin-glass semiconductor and dilute-magnetic semiconductor behaviour. Our results reveal that the H atom concentration dramatically affects the C6N6 monolayer. On increasing the H coverage, the impurity states also increase due to H atoms around the Fermi-level. C6N6 shows metallic character when the H atom concentration reaches 6.25%. Moreover, the effect of charge on the electronic properties of both Cr@C6N6 and C@C6N8 is also studied. Cr@C6N6 is a ferromagnetic metal with a magnetic moment of 2.40 mu(B), and when 0.2 electrons are added and removed, it remains a ferromagnetic metal with a magnetic moment of 2.57 and 2.77 mu(B), respectively. Interestingly, one can observe a semi-metal, in which the VBM and CBM in both spin channels touch each other near the Fermi-level. C@C6N8 is a semiconductor with a nontrivial band gap. When 0.2 electrons are removed, it remains metallic, and under excess electronic charge, it exhibits half-metallic behaviour.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000523409400037 Publication Date 2020-02-20
  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 17 Open Access
  Notes ; This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 3.3; 2020 IF: 4.123
  Call Number UA @ admin @ c:irua:168617 Serial 6504
Permanent link to this record
 
 
Author Hamon, A.-L.; Verbeeck, J.; Schryvers, D.; Benedikt, J.; van den Sanden, R.M.C.M.
  Title (down) ELNES study of carbon K-edge spectra of plasma deposited carbon films Type A1 Journal article
  Year 2004 Publication Journal of materials chemistry Abbreviated Journal J Mater Chem
  Volume 14 Issue Pages 2030-2035
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Electron energy loss spectroscopy was used to investigate the bonding of plasma deposited carbon films. The experimental conditions include the use of a specific collection angle for which the shape of the spectra is free of the orientation dependency usually encountered in graphite due to its anisotropic structure. The first quantification process of the energy loss near-edge structure was performed by a standard fit of the collected spectrum, corrected for background and multiple scattering, with three Gaussian functions followed by a comparison with the graphite spectrum obtained under equivalent experimental conditions. In a second approach a fitting model directly incorporating the background subtraction and multiple scattering removal was applied. The final numerical results are interpreted in view of the deposition conditions of the films and the actual fitting procedure with the related choice of parameters.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Cambridge Editor
  Language Wos 000222312500017 Publication Date 2004-06-28
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0959-9428;1364-5501; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.626 Times cited 61 Open Access
  Notes Approved Most recent IF: NA
  Call Number UA @ lucian @ c:irua:48782UA @ admin @ c:irua:48782 Serial 1025
Permanent link to this record
 
 
Author Alihosseini, M.; Ghasemi, S.; Ahmadkhani, S.; Alidoosti, M.; Esfahani, D.N.; Peeters, F.M.; Neek-Amal, M.
  Title (down) Electronic properties of oxidized graphene : effects of strain and an electric field on flat bands and the energy gap Type A1 Journal article
  Year 2021 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett
  Volume Issue Pages
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract A multiscale modeling and simulation approach, including first-principles calculations, ab initio molecular dynamics simulations, and a tight binding approach, is employed to study band flattening of the electronic band structure of oxidized monolayer graphene. The width offlat bands can be tuned by strain, the external electric field, and the density of functional groups and their distribution. A transition to a conducting state is found for monolayer graphene with impurities when it is subjected to an electric field of similar to 1.0 V/angstrom. Several parallel impurity-induced flat bands appear in the low-energy spectrum of monolayer graphene when the number of epoxy groups is changed. The width of the flat band decreases with an increase in tensile strain but is independent of the electric field strength. Here an alternative and easy route for obtaining band flattening in thermodynamically stable functionalized monolayer graphene is introduced. Our work discloses a new avenue for research on band flattening in monolayer graphene.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000737988100001 Publication Date 2021-12-27
  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 9.353 Times cited 7 Open Access Not_Open_Access
  Notes Approved Most recent IF: 9.353
  Call Number UA @ admin @ c:irua:184725 Serial 6987
Permanent link to this record
 
 
Author Singh, S.K.; Neek-Amal, M.; Peeters, F.M.
  Title (down) Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy Type A1 Journal article
  Year 2014 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
  Volume 140 Issue 7 Pages 074304-74309
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC.
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York, N.Y. Editor
  Language Wos 000332039900020 Publication Date 2014-02-20
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0021-9606;1089-7690; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.965 Times cited 30 Open Access
  Notes ; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ; Approved Most recent IF: 2.965; 2014 IF: 2.952
  Call Number UA @ lucian @ c:irua:115857 Serial 1002
Permanent link to this record
 
 
Author Bafekry, A.; Gogova, D.; M. Fadlallah, M.; V. Chuong, N.; Ghergherehchi, M.; Faraji, M.; Feghhi, S.A.H.; Oskoeian, M.
  Title (down) Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
  Volume 23 Issue 8 Pages 4865-4873
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC3/dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C3N/dop@Gr is a metal because of the strong interaction between dop@Gr and C3N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C3N-dop@Gr and BC3-dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000625306100038 Publication Date 2021-02-05
  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 Open Access OpenAccess
  Notes Approved Most recent IF: 4.123
  Call Number UA @ admin @ c:irua:177659 Serial 6986
Permanent link to this record
 
 
Author Bernaerts, D.; Amelinckx, S.; Van Tendeloo, G.; van Landuyt, J.
  Title (down) Electron microscopy of carbon nanotubes and related structures Type A1 Journal article
  Year 1997 Publication The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids
  Volume 58 Issue 11 Pages 1807-1813
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York, N.Y. Editor
  Language Wos 000071510100029 Publication Date 2003-04-05
  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 12 Open Access
  Notes Approved Most recent IF: 2.059; 1997 IF: 1.083
  Call Number UA @ lucian @ c:irua:21425 Serial 959
Permanent link to this record
 
 
Author Huvé, M.; Renard, C.; Abraham, F.; Van Tendeloo, G.; Amelinckx, S.
  Title (down) Electron microscopy of a family of hexagonal perovskites: one-dimensional structures related to Sr4Ni3O9 Type A1 Journal article
  Year 1998 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
  Volume 135 Issue Pages 1-16
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos 000072523100001 Publication Date 2002-10-07
  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 30 Open Access
  Notes Approved Most recent IF: 2.299; 1998 IF: 1.432
  Call Number UA @ lucian @ c:irua:25656 Serial 958
Permanent link to this record
 
 
Author Volkov, V.V.; van Landuyt, J.; Amelinckx, S.; Pervov, V.S.; Makhonina, E.V.
  Title (down) Electron microscopic and X-ray structural analysis of the layered crystals TaReSe4: structure, defect structure, and microstructure, including rotation twins Type A1 Journal article
  Year 1998 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
  Volume 135 Issue Pages 235-255
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos 000072900200008 Publication Date 2002-10-07
  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 3 Open Access
  Notes Approved Most recent IF: 2.299; 1998 IF: 1.432
  Call Number UA @ lucian @ c:irua:29672 Serial 938
Permanent link to this record
 
 
Author Bottari, F.; De Wael, K.
  Title (down) Electrodeposition of gold nanoparticles on boron doped diamond electrodes for the enhanced reduction of small organic molecules Type A1 Journal article
  Year 2017 Publication Journal of electroanalytical chemistry : an international journal devoted to all aspects of electrode kynetics, interfacial structure, properties of electrolytes, colloid and biological electrochemistry. Abbreviated Journal J Electroanal Chem
  Volume 801 Issue Pages 521-526
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract The performance of gold nanoparticles electrodeposited on boron doped diamond (BDD) electrodes was investigated in respect to the reduction of chloramphenicol (CAP), an antibiotic of the phenicols family. The chosen deposition protocol, three nucleation-growing pulses, shows a remarkable surface coverage, with an even distribution of average-sized gold particles (~ 50 nm), and it was proven capable of generating a three-fold increase in the CAP reduction current. A calibration plot for CAP detection was obtained in the micromolar range (535 μM) with good correlation coefficient (0.9959) and an improved sensitivity of 0.053 μA μM− 1 mm− 2 compared to the electrochemistry of CAP at a bare BDD electrode.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000411847500065 Publication Date 2017-08-02
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1572-6657 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.012 Times cited 4 Open Access
  Notes ; This work was financially supported by the University of Antwerp (BOF) and the Research Foundation Flanders (FWO) (project G037415N). ; Approved Most recent IF: 3.012
  Call Number UA @ admin @ c:irua:146372 Serial 5600
Permanent link to this record
 
 
Author Ustarroz, J.; Gupta, U.; Hubin, A.; Bals, S.; Terryn, H.
  Title (down) Electrodeposition of Ag nanoparticles onto carbon coated TEM grids : a direct approach to study early stages of nucleation Type A1 Journal article
  Year 2010 Publication Electrochemistry communications Abbreviated Journal Electrochem Commun
  Volume 12 Issue 12 Pages 1706-1709
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract An innovative experimental approach to study the electrodeposition of small nanoparticles and the early stages of electrochemical nucleation and growth is presented. Carbon coated gold TEM grids are used as substrates for the electrodeposition of silver nanoparticles so that electrochemical data, FESEM, HAADFSTEM and HRTEM data can be acquired from the same sample without the need to remove the particles from the substrate. It is shown that the real distribution of nanoparticles cannot be resolved by FESEM whereas HAADFSTEM analysis confirms that a distribution of small nanoparticles (d ≈ 12 nm) coexist with large nanoparticles corresponding to a bimodal size distribution. Besides, particles grown under the same conditions have been found to present different structures such as monocrystals, polycrystals or aggregates of smaller particles.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Amsterdam Editor
  Language Wos 000285904700010 Publication Date 2010-10-09
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1388-2481; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.396 Times cited 52 Open Access
  Notes Fwo Approved Most recent IF: 4.396; 2010 IF: 4.287
  Call Number UA @ lucian @ c:irua:87612 Serial 900
Permanent link to this record
 
 
Author Sleegers, N.; van Nuijs, A.L.N.; van den Berg, M.; De Wael, K.
  Title (down) Electrochemistry of intact versus degraded cephalosporin antibiotics facilitated by LC–MS analysis Type A1 Journal article
  Year 2021 Publication Analytical Chemistry Abbreviated Journal Anal Chem
  Volume 93 Issue 4 Pages 2394-2402
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre
  Abstract The electrochemical detection of cephalosporins is a promising approach for the monitoring of cephalosporin levels in process waters. However, this class of antibiotics, like penicillins, is composed of chemically active molecules and susceptible to hydrolysis and aminolysis of the four membered β-lactam ring present. In order to develop a smart monitoring strategy for cephalosporins, the influence of degradation (hydrolysis and aminolysis) on the electrochemical fingerprint has to be taken into account. Therefore, an investigation was carried out to understand the changes of the voltammetric fingerprints upon acidic and alkaline degradation. Changes in fingerprints were correlated to the degradation pathways through the combination of square wave voltammetry and liquid chromatography quadrupole time-of-flight analysis. The characteristic electrochemical signals of the β-lactam ring disappeared upon hydrolysis. Additional oxidation signals that appeared after degradation were elucidated and linked to different degradation products, and therefore, enrich the voltammetric fingerprints with information of the state of the cephalosporins. The applicability of the electrochemical monitoring system was explored by the analysis of the intact and degraded industrial process waters containing the key intermediate 7-aminodeacetoxycephalosporanic acid (7-ADCA). Clearly, the intact process samples exhibited the expected core signals of 7-ADCA and could be quantified, while the degraded samples only showed the newly formed degradation products.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000618089100063 Publication Date 2021-01-04
  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 6.32 Times cited Open Access Not_Open_Access
  Notes Approved Most recent IF: 6.32
  Call Number UA @ admin @ c:irua:176206 Serial 7864
Permanent link to this record
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