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Author Le Compte, M.; Cardenas De La Hoz, E.; Peeters, S.; Smits, E.; Lardon, F.; Roeyen, G.; Vanlanduit, S.; Prenen, H.; Peeters, M.; Lin, A.; Deben, C. url  doi
openurl 
  Title Multiparametric tumor organoid drug screening using widefield live-cell imaging for bulk and single-organoid analysis Type A1 Journal article
  Year 2022 Publication Jove-Journal Of Visualized Experiments Abbreviated Journal Jove-J Vis Exp  
  Volume Issue 190 Pages 1-18  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Center for Oncological Research (CORE)  
  Abstract Patient-derived tumor organoids (PDTOs) hold great promise for preclinical and translational research and predicting the patient therapy response from ex vivo drug screenings. However, current adenosine triphosphate (ATP)-based drug screening assays do not capture the complexity of a drug response (cytostatic or cytotoxic) and intratumor heterogeneity that has been shown to be retained in PDTOs due to a bulk readout. Live-cell imaging is a powerful tool to overcome this issue and visualize drug responses more in-depth. However, image analysis software is often not adapted to the three-dimensionality of PDTOs, requires fluorescent viability dyes, or is not compatible with a 384-well microplate format. This paper describes a semi-automated methodology to seed, treat, and image PDTOs in a high-throughput, 384-well format using conventional, widefield, live-cell imaging systems. In addition, we developed viability marker-free image analysis software to quantify growth rate-based drug response metrics that improve reproducibility and correct growth rate variations between different PDTO lines. Using the normalized drug response metric, which scores drug response based on the growth rate normalized to a positive and negative control condition, and a fluorescent cell death dye, cytotoxic and cytostatic drug responses can be easily distinguished, profoundly improving the classification of responders and non-responders. In addition, drug-response heterogeneity can by quantified from single-organoid drug response analysis to identify potential, resistant clones. Ultimately, this method aims to improve the prediction of clinical therapy response by capturing a multiparametric drug response signature, which includes kinetic growth arrest and cell death quantification. ,  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000928020400010 Publication Date 2022-12-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1940-087x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.2 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 1.2  
  Call Number (up) UA @ admin @ c:irua:193168 Serial 7271  
Permanent link to this record
 

 
Author de Raedt, I.; Janssens, K.; Veeckman, J.; Adams, F. openurl 
  Title Samenstelling van 15de- tot 17de-eeuwse glazen voorwerpen opgegraven in Antwerpen Type H3 Book chapter
  Year 1998 Publication Abbreviated Journal  
  Volume Issue Pages 89-110  
  Keywords H3 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number (up) UA @ admin @ c:irua:19318 Serial 5823  
Permanent link to this record
 

 
Author Janssens, K.; Vincze, L.; Vekemans, B.; Adams, F.; Haller, M.; Knöchel, A. doi  openurl
  Title The use of lead-glass capillaries for microfocusing of highly energetic (0-60 KeV) synchrotron radiation Type A1 Journal article
  Year 1998 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom  
  Volume 13 Issue 5 Pages 339-350  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000073808900004 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0267-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.379 Times cited Open Access  
  Notes Approved Most recent IF: 3.379; 1998 IF: 3.845  
  Call Number (up) UA @ admin @ c:irua:19321 Serial 5895  
Permanent link to this record
 

 
Author Adams, F.; Janssens, K.; Snigirev, A. doi  openurl
  Title Microscopical X-ray fluorescence analysis and related methods with laboratory and synchrotron radiation sources Type A1 Journal article
  Year 1998 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom  
  Volume 13 Issue 5 Pages 319-331  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000073808900002 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0267-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.379 Times cited Open Access  
  Notes Approved Most recent IF: 3.379; 1998 IF: 3.845  
  Call Number (up) UA @ admin @ c:irua:19322 Serial 5728  
Permanent link to this record
 

 
Author Ducatteeuw, V.; Biltereyst, D.; Meers, P.; Verbruggen, C.; Moreels, D.; Noordegraaf, J.; Chambers, S.; De Potter, P.; Cachet, T.; Franck, N.; Deroo, F. url  doi
openurl 
  Title Critical reflections on Cinema Belgica : the database for New Cinema History in Belgium Type A1 Journal article
  Year 2023 Publication Journal of open humanities data Abbreviated Journal  
  Volume 9 Issue Pages 1-16  
  Keywords A1 Journal article; Mass communications; Art; History; Visual and Digital Cultures Research Center (ViDi)  
  Abstract New Cinema History broadened film studies by emphasising the complexity of cinema as a multifaceted phenomenon that includes the socio-economic context in which films were made, circulated, shown and received. As part of the digital turn, the discipline adopted computational methods and created quantitative research data to research this socio-economic context at scale. However, not all datasets created in this context adhere to FAIR principles, decreasing their reusability. By reconciling 14 cinema-related datasets, Cinema Belgica facilitates research into the history of Belgian cinema. This research paper documents and critically reflects on the choices made when selecting, modelling and reconciling information for the Cinema Belgica database.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2023-01-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number (up) UA @ admin @ c:irua:193303 Serial 9196  
Permanent link to this record
 

 
Author Peeters, H.; Lenaerts, S.; Verbruggen, S.W. url  doi
openurl 
  Title Benchmarking the photocatalytic self-cleaning activity of industrial and experimental materials with ISO 27448:2009 Type A1 Journal article
  Year 2023 Publication Materials Abbreviated Journal Materials  
  Volume 16 Issue 3 Pages 1119-13  
  Keywords A1 Journal article; Engineering sciences. Technology  
  Abstract Various industrial surface materials are tested for their photocatalytic self-cleaning activity by performing the ISO 27448:2009 method. The samples are pre-activated by UV irradiation, fouled with oleic acid and irradiated by UV light. The degradation of oleic acid over time is monitored by taking water contact angle measurements using a contact angle goniometer. The foulant, oleic acid, is an organic acid that makes the surface more hydrophobic. The water contact angle will thus decrease over time as the photocatalytic material degrades the oleic acid. In this study, we argue that the use of this method is strongly limited to specific types of surface materials, i.e., only those that are hydrophilic and smooth in nature. For more hydrophobic materials, the difference in the water contact angles of a clean surface and a fouled surface is not measurable. Therefore, the photocatalytic self-cleaning activity cannot be established experimentally. Another type of material that cannot be tested by this standard are rough surfaces. For rough surfaces, the water contact angle cannot be measured accurately using a contact angle goniometer as prescribed by the standard. Because of these limitations, many potentially interesting industrial substrates cannot be evaluated. Smooth samples that were treated with an in-house developed hydrophilic titania thin film (PCT/EP2018/079983) showed a great photocatalytic self-cleaning performance according to the ISO standard. Apart from discussing the pros and cons of the current ISO standard, we also stress how to carefully interpret the results and suggest alternative testing solutions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000930734100001 Publication Date 2023-01-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1996-1944 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.4; 2023 IF: 2.654  
  Call Number (up) UA @ admin @ c:irua:193337 Serial 7284  
Permanent link to this record
 

 
Author Khan, S.U. openurl 
  Title Singlet oxygen-based photoelectrocatalysis : from photosensitizer structures to plasmonic enhancement Type Doctoral thesis
  Year 2023 Publication Abbreviated Journal  
  Volume Issue Pages 182 p.  
  Keywords Doctoral thesis; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract Singlet molecular oxygen (1O2) has continuously attracted researchers' interest because of its involvement in various processes, such as in photodynamic reactions in biological and chemical systems. 1O2 is an effective electrophile and potent oxidizing agent and can be easily generated by photosensitization via the illumination of organic dyes with visible light. As described in Chapter 1, 1O2 has gained prominence in various applications such as wastewater treatment, photodynamic therapy of cancer, organic synthesis, and recently developed 1O2-based photoelectrochemical (PEC) sensing of phenolic compounds. Phenolic compounds are a potential source of contaminants that originates from industrial effluents and waste products of chemical and pharmaceutical industries. These phenolic compounds pose severe threats to humans and aquatic life after reaching the environment. Therefore, it is imperative to develop photoactive materials that efficiently generate 1O2 and oxidize phenolic compounds and antibiotics. The existing 1O2 generating photosensitizers (PSs) include porphyrins, phthalocyanines (Pcs), subphthalocyanines (SubPcs), and other dyes such as derivatives of xanthene (e.g., Rose Bengal (RB)), and fluorinated boron-dipyrromethene (BODIPYs), and phenothiazinium dyes (e. g. Methylene Blue (MB)) which display long-lived triplet excited state and can be used in 1O2-based applications. This thesis focuses on preparing efficient hybrid materials based on newly synthesized Pcs, different surface area titanium dioxide (TiO2) and plasmonic gold nanoparticles (AuNPs) for their use in the PEC detection of phenolic compounds. The first focus was on developing a fast amperometric method to test the photo-electrocatalytic activity of 1O2 producing PSs dissolved in MeOH based on the redox cycling of an electroactive phenolic compound, hydroquinone (HQ) (Chapter 2). This method of testing PSs does not require the accumulation of a reaction product since the amperometric signal develops near instantly when the light is on, which enables dynamic monitoring of a PSs activity at varying conditions in a single experiment. This method was crucial to measure high 1O2 quantum yield and low yield in the same experimental conditions. Moreover, the obtained results revealed a range of working parameters affecting the PEC activity of PSs. The next goal was to immobilize tert-butyl substituted aluminum Pc (t-BuPcAlCl) on the solid support, which showed a high 1O2 quantum yield. However, before immobilizing Pc on a solid support such as TiO2, it is essential to know the electronic energy level of Pcs for the possible electron transfers from Pcs to TiO2. Therefore, Chapter 3 explored the (spectro)electrochemical properties of t-BuPcAlCl Pc. Next, in Chapter 4, t-BuPcAlCl Pc and other tert-butyl substituted Pcs with Zn central metal, t-BuPcZn, and its metal-free derivative t-BuPcH2 were immobilized on different surface area TiO2. The PEC activity of immobilized Pcs on TiO2 toward different phenols and antibiotics was studied, and the action mechanism was revealed and compared with sterically hindered fluorinated Pc F64PcZn. In the final part of this thesis plasmonic AuNPs were introduced combined with trimethylsilane-protected acetylene functionalized ZnPc (TMSZnPc) to study the synergistic effect that boosts the overall activity toward the detection of phenols under visible light illumination (Chapter 5) . The TMSZnPc was coupled with AuNPs via a click chemistry approach. The 1O2 quantum yield of TMSZnPc improved significantly after conjugating with AuNPs, and, subsequently, the PEC activity for detecting HQ. The theoretical and experimental investigation demonstrated that the plasmonic enhancement of TMSZnPc is driven by the near-field mechanism. This shows the importance of plasmonic AuNPs with other photoactive species for their use in 1O2-based applications. The fundamental knowledge obtained in this doctoral study will ultimately deepen the understanding of developing 1O2-based PEC sensors for detecting phenolic compounds and pharmaceuticals in the wastewater stream, helping to choose efficient materials and, in the last instance, a more sustainable future especially access to clean water for everyone.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number (up) UA @ admin @ c:irua:193342 Serial 7337  
Permanent link to this record
 

 
Author Ehirim, T.J.; Ozoemena, O.C.; Mwonga, P.V.; Haruna, A.B.; Mofokeng, T.P.; De Wael, K.; Ozoemena, K.I. url  doi
openurl 
  Title Onion-like carbons provide a favorable electrocatalytic platform for the sensitive detection of tramadol drug Type A1 Journal article
  Year 2022 Publication ACS Omega Abbreviated Journal  
  Volume 7 Issue 51 Pages 47892-47905  
  Keywords A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract This work reports the first study on the possible application of nanodiamond-derived onion-like carbons (OLCs), in comparison with conductive carbon black (CB), as an electrode platform for the electrocatalytic detection of tramadol (an important drug of abuse). The physicochemical properties of OLCs and CB were determined using X-ray diffraction (XRD), Raman, scanning electron microscopy (SEM), Brunauer-Emmett-Teller (BET), and thermogravimetric analysis (TGA). The OLC exhibits, among others, higher surface area, more surface defects, and higher thermal stability than CB. From the electrochemical analysis (interrogated using cyclic voltammetry, differential pulse voltammetry, and electrochemical impedance spectroscopy), it is shown that an OLC-modified glassy carbon electrode (GCE-OLC) allows faster electron transport and electrocatalysis toward tramadol compared to a GCE-CB. To establish the underlying science behind the high performance of the OLC, theoretical calculations (density functional theory (DFT) simulations) were conducted. DFT predicts that OLC allows for weaker surface binding of tramadol (Ead = -26.656 eV) and faster kinetic energy (K.E. = -155.815 Ha) than CB (Ead = -40.174 eV and -305.322 Ha). The GCE-OLC shows a linear calibration curve for tramadol over the range of similar to 55 to 392 mu M, with high sensitivity (0.0315 mu A/mu M) and low limit of detection (LoD) and quantification (LoQ) (3.8 and 12.7 mu M, respectively). The OLC-modified screen-printed electrode (SPE-OLC) was successfully applied for the sensitive detection of tramadol in real pharmaceutical formulations and human serum. The OLC-based electrochemical sensor promises to be useful for the sensitive and accurate detection of tramadol in clinics, quality control, and routine quantification of tramadol drugs in pharmaceutical formulations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000903165200001 Publication Date 2022-12-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2470-1343 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved no  
  Call Number (up) UA @ admin @ c:irua:193391 Serial 8908  
Permanent link to this record
 

 
Author Nulens, L.; Dausy, H.; Wyszynski, M.J.; Raes, B.; Van Bael, M.J.; Milošević, M.V.; Van de Vondel, J. url  doi
openurl 
  Title Metastable states and hidden phase slips in nanobridge SQUIDs Type A1 Journal article
  Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 106 Issue 13 Pages 134518-134519  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We fabricated an asymmetric nanoscale SQUID consisting of one nanobridge weak link and one Dayem bridge weak link. The current phase relation of these particular weak links is characterized by multivaluedness and linearity. While the latter is responsible for a particular magnetic field dependence of the critical current (so-called vorticity diamonds), the former enables the possibility of different vorticity states (phase winding numbers) existing at one magnetic field value. In experiments the observed critical current value is stochastic in nature, does not necessarily coincide with the current associated with the lowest energy state and critically depends on the measurement conditions. In this paper, we unravel the origin of the observed metastability as a result of the phase dynamics happening during the freezing process and while sweeping the current. Moreover, we employ special measurement protocols to prepare the desired vorticity state and identify the (hidden) phase slip dynamics ruling the detected state of these nanodevices. In order to gain insights into the dynamics of the condensate and, more specifically the hidden phase slips, we performed time-dependent Ginzburg-Landau simulations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000904657300007 Publication Date 2022-10-31  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited 1 Open Access OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number (up) UA @ admin @ c:irua:193393 Serial 7321  
Permanent link to this record
 

 
Author Duden, E.I.; Savaci, U.; Turan, S.; Sevik, C.; Demiroglu, I. pdf  url
doi  openurl
  Title Intercalation of argon in honeycomb structures towards promising strategy for rechargeable Li-ion batteries Type A1 Journal article
  Year 2023 Publication Journal of physics : condensed matter Abbreviated Journal  
  Volume 35 Issue 8 Pages 085301-85311  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract High-performance rechargeable batteries are becoming very important for high-end technologies with their ever increasing application areas. Hence, improving the performance of such batteries has become the main bottleneck to transferring high-end technologies to end users. In this study, we propose an argon intercalation strategy to enhance battery performance via engineering the interlayer spacing of honeycomb structures such as graphite, a common electrode material in lithium-ion batteries (LIBs). Herein, we systematically investigated the LIB performance of graphite and hexagonal boron nitride (h-BN) when argon atoms were sent into between their layers by using first-principles density-functional-theory calculations. Our results showed enhanced lithium binding for graphite and h-BN structures when argon atoms were intercalated. The increased interlayer space doubles the gravimetric lithium capacity for graphite, while the volumetric capacity also increased by around 20% even though the volume was also increased. The ab initio molecular dynamics simulations indicate the thermal stability of such graphite structures against any structural transformation and Li release. The nudged-elastic-band calculations showed that the migration energy barriers were drastically lowered, which promises fast charging capability for batteries containing graphite electrodes. Although a similar level of battery promise was not achieved for h-BN material, its enhanced battery capabilities by argon intercalation also support that the argon intercalation strategy can be a viable route to enhance such honeycomb battery electrodes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000899825400001 Publication Date 2022-12-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.7 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.7; 2023 IF: 2.649  
  Call Number (up) UA @ admin @ c:irua:193399 Serial 7313  
Permanent link to this record
 

 
Author Pascucci, F.; Conti, S.; Neilson, D.; Tempère, J.; Perali, A. url  doi
openurl 
  Title Josephson effect as a signature of electron-hole superfluidity in bilayers of van der Waals heterostructures Type A1 Journal article
  Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 106 Issue 22 Pages L220503-6  
  Keywords A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)  
  Abstract We investigate a Josephson junction in an electron-hole superfluid in a double-layer transition metal dichalco-genide heterostructure. The observation of a critical tunneling current is a clear signature of superfluidity. In addition, we find the BCS-BEC crossover physics in the narrow barrier region controls the critical current across the entire system. The corresponding critical velocity, which is measurable in this system, has a maximum when the excitations pass from bosonic to fermionic. Remarkably, this occurs for the density at the boundary of the BEC to BCS-BEC crossover regime determined from the condensate fraction. This provides, in a semiconductor system, an experimental way to determine the position of this boundary.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000903924400007 Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.7  
  Call Number (up) UA @ admin @ c:irua:193402 Serial 7316  
Permanent link to this record
 

 
Author Tchakoua, T.; Gerrits, N.; Smeets, E.W.F.; Kroes, G.-J. url  doi
openurl 
  Title SBH17 : benchmark database of barrier heights for dissociative chemisorption on transition metal surfaces Type A1 Journal article
  Year 2023 Publication Journal of chemical theory and computation Abbreviated Journal  
  Volume 19 Issue 1 Pages 245-270  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Accurate barriers for rate controlling elementary reactions on metal surfaces are key to understanding, controlling, and predicting the rate of heterogeneously catalyzed processes. While barrier heights for gas phase reactions have been extensively benchmarked, dissociative chemisorption barriers for the reactions of molecules on metal surfaces have received much less attention. The first database called SBH10 and containing 10 entries was recently constructed based on the specific reaction parameter approach to density functional theory (SRP-DFT) and experimental results. We have now constructed a new and improved database (SBH17) containing 17 entries based on SRP-DFT and experiments. For this new SBH17 benchmark study, we have tested three algorithms (high, medium, and light) for calculating barrier heights for dissociative chemisorption on metals, which we have named for the amount of computational effort involved in their use. We test the performance of 14 density functionals at the GGA, GGA+vdW-DF, and meta-GGA rungs. Our results show that, in contrast with the previous SBH10 study where the BEEF-vdW-DF2 functional seemed to be most accurate, the workhorse functional PBE and the MS2 density functional are the most accurate of the GGA and meta-GGA functionals tested. Of the GGA+vdW functionals tested, the SRP32-vdW-DF1 functional is the most accurate. Additionally, we found that the medium algorithm is accurate enough for assessing the performance of the density functionals tested, while it avoids geometry optimizations of minimum barrier geometries for each density functional tested. The medium algorithm does require metal lattice constants and interlayer distances that are optimized separately for each functional. While these are avoided in the light algorithm, this algorithm is found not to give a reliable description of functional performance. The combination of relative ease of use and demonstrated reliability of the medium algorithm will likely pave the way for incorporation of the SBH17 database in larger databases used for testing new density functionals and electronic structure methods.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000903286100001 Publication Date 2022-12-19  
  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 5.5 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 5.5; 2023 IF: 5.245  
  Call Number (up) UA @ admin @ c:irua:193426 Serial 7274  
Permanent link to this record
 

 
Author Skorikov, A.; Batenburg, K.J.; Bals, S. pdf  url
doi  openurl
  Title Analysis of 3D elemental distribution in nanomaterials : towards higher throughput and dose efficiency Type A1 Journal article
  Year 2023 Publication Journal of microscopy Abbreviated Journal  
  Volume 289 Issue 3 Pages 157-163  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Many advanced nanomaterials rely on carefully designed morphology and elemental distribution to achieve their functionalities. Among the few experimental techniques that can directly visualise the 3D elemental distribution on the nanoscale are approaches based on electron tomography in combination with energy-dispersive X-ray spectroscopy (EDXS) and electron energy loss spectroscopy (EELS). Unfortunately, these highly informative methods are severely limited by the fundamentally low signal-to-noise ratio, which makes long experimental times and high electron irradiation doses necessary to obtain reliable 3D reconstructions. Addressing these limitations has been the major research question for the development of these techniques in recent years. This short review outlines the latest progress on the methods to reduce experimental time and electron irradiation dose requirements for 3D elemental distribution analysis and gives an outlook on the development of this field in the near future.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000910532600001 Publication Date 2022-12-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-2720 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2 Times cited 2 Open Access OpenAccess  
  Notes ERC Consolidator Grant, Grant/Award Number: 815128 Approved Most recent IF: 2; 2023 IF: 1.692  
  Call Number (up) UA @ admin @ c:irua:193428 Serial 7281  
Permanent link to this record
 

 
Author Admasu, W.F.; Van Passel, S.; Minale, A.S.; Tsegaye, E.A.; Nyssen, J. pdf  url
doi  openurl
  Title Nexus between land development and the value of ecosystem services in Ethiopia : a contingent valuation study Type A1 Journal article
  Year 2023 Publication Environment, development and sustainability Abbreviated Journal  
  Volume Issue Pages 1-21  
  Keywords A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)  
  Abstract In Ethiopia, the state owns all lands within the territory of the country. Cities are incorporating large parcels of land from their surrounding rural agricultural areas through land expropriation. However, these land developments do not consider the nonmarket value of ecosystem services (ES), which is causing a deterioration of the existing ES and reduction on the potential supply of ES from agricultural land. The aim of this study was to estimate the monetary value of nonmarketable ES from the agricultural land using a double-bounded dichotomous choice contingent valuation method. A survey of 524 smallholder farmers was conducted. In the survey, respondents were asked to state their willingness to pay for the improvement of some of the nonmarketable ES: erosion control, air and climate regulation, water regulation, and soil fertility. The estimation was carried out using a bivariate probit model. The results revealed that farmers are willing to pay on average 276 ETB (7.9 USD) per hectare per year for a period of 10 years. We found that individual characteristics such as age, family size, and a recent land expropriation experience adversely affect the willingness to pay by the farmers. On the other hand, individuals with higher income and larger land size are willing to pay more. In general, the study indicated that the nonmarket ES, which are affected by the land expropriation for urban expansion, are valuable for the farmers. Therefore, we recommend that the government consider the value of nonmarketable ES in its land use decisions and hence achieve sustainable land development.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000907898700002 Publication Date 2023-01-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1387-585x; 1573-2975 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.9 Times cited Open Access Not_Open_Access: Available from 05.01.2024  
  Notes Approved Most recent IF: 4.9; 2023 IF: NA  
  Call Number (up) UA @ admin @ c:irua:193432 Serial 7363  
Permanent link to this record
 

 
Author Sauve, G.; Esguerra, J.L.; Laner, D.; Johansson, J.; Svensson, N.; Van Passel, S.; Van Acker, K. pdf  url
doi  openurl
  Title Integrated early-stage environmental and economic assessment of emerging technologies and its applicability to the case of plasma gasification Type A1 Journal article
  Year 2023 Publication Journal of cleaner production Abbreviated Journal  
  Volume 382 Issue Pages 134684-14  
  Keywords A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)  
  Abstract Economic and environmental impact assessments are increasingly being adopted in the design and implementation of emerging systems. However, their emerging nature leads to several assessment challenges that need to be addressed to ensure the validity and usefulness of results in understanding their potential performance and supporting their development. There is the need to (i) account for spatial and temporal variability to allow a broader perspective at an early stage of development; (ii) handle uncertainties to systematically identify the critical factors and their interrelations that drive the results; (iii) integrate environmental and economic results to support sound decision-making based on two sustainability aspects. To address these assessment challenges, this study presents an alternative approach with the following corresponding features: (i) multiple scenario development to conduct an exploratory assessment of the systems under varying conditions and settings, (ii) global sensitivity analysis to identify the main critical factors and their interrelations, and (iii) trade-off and ecoefficiency analysis to integrate the economic and environmental results. The integrated approach is applied to a case study on plasma gasification for solid waste management. The results of the study highlight how the approach allows the identification of the dynamic relations between project settings and surrounding conditions. For example, the choice of gasifying agent largely depends on the background energy system, which dictates the impacts of the process energy requirement and the savings from the substituted energy of the syngas output. Based on these findings, the usefulness and validity of the proposed integrated approach are discussed in terms of how the key assessment challenges are addressed and how it can provide guidance for the development of emerging systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000906664200001 Publication Date 2022-10-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0959-6526 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 11.1 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 11.1; 2023 IF: 5.715  
  Call Number (up) UA @ admin @ c:irua:193464 Serial 7361  
Permanent link to this record
 

 
Author Zhang, Z.; Chen, X.; Shi, X.; Hu, Y.; Huang, J.; Liu, S.; Ren, Z.; Huang, H.; Han, G.; Van Tendeloo, G.; Tian, H. pdf  doi
openurl 
  Title Morphotropic phase boundary in pure perovskite lead titanate at room temperature Type A1 Journal article
  Year 2022 Publication Materials Today Nano Abbreviated Journal  
  Volume 20 Issue Pages 100275-5  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract For many decades, great efforts have been devoted to pursue a large piezoelectric response by an intelligent design of morphotropic phase boundaries (MPB) in solid solutions, where tetragonal (T) and rhombohedral (R) structures coexist. For example, classical PbZrxTi1-xO3 and Pb(Mg1/3Nb2/3)O-3-PbTiO3 single crystals demonstrate a giant piezoelectric response near MPB. However, as the end member of these solids, perovskite-structured PbTiO3 always adopts the T phase at room temperature. Here, we report a pathway to create room temperature MPB in a single-phase PbTiO3. The uniaxial stress along the c-axis drives a T-R phase transition bridged by a monoclinic (M) phase, which facilitates a polarization rotation in the monodomain PbTiO3. Meanwhile, we demonstrate that the coexistence of T and R phases at room temperature can be achieved via an extremely mismatched heterointerface system. The uniaxial pressure is proved as an efficient way to break the inherent symmetry and able to substantially tailor the phase transition temperature Tc. These findings provide new insights into MPB, offering the opportunity to explore the giant piezoelectric response in single-phase materials. (c) 2022 Elsevier Ltd. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000906548600002 Publication Date 2022-10-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2588-8420 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 10.3 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 10.3  
  Call Number (up) UA @ admin @ c:irua:193477 Serial 7324  
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Author Byrnes, I.; Rossbach, L.M.; Jaroszewicz, J.; Grolimund, D.; Sanchez, D.F.; Gomez-Gonzalez, M.A.; Nuyts, G.; Reinoso-Maset, E.; Janssens, K.; Salbu, B.; Brede, D.A.; Lind, O.C. url  doi
openurl 
  Title Synchrotron XRF and histological analyses identify damage to digestive tract of uranium NP-exposed Daphnia magna Type A1 Journal article
  Year 2023 Publication Environmental science and technology Abbreviated Journal  
  Volume 57 Issue 2 Pages 1071-1079  
  Keywords A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS)  
  Abstract Micro-and nanoscopic X-ray techniques were used to investigate the relationship between uranium (U) tissue distributions and adverse effects to the digestive tract of aquatic model organism Daphnia magna following uranium nanoparticle (UNP) exposure. X-ray absorption computed tomography measure-ments of intact daphnids exposed to sublethal concentrations of UNPs or a U reference solution (URef) showed adverse morphological changes to the midgut and the hepatic ceca. Histological analyses of exposed organisms revealed a high proportion of abnormal and irregularly shaped intestinal epithelial cells. Disruption of the hepatic ceca and midgut epithelial tissues implied digestive functions and intestinal barriers were compro-mised. Synchrotron-based micro X-ray fluorescence (XRF) elemental mapping identified U co-localized with morphological changes, with substantial accumulation of U in the lumen as well as in the epithelial tissues. Utilizing high-resolution nano-XRF, 400-1000 nm sized U particulates could be identified throughout the midgut and within hepatic ceca cells, coinciding with tissue damages. The results highlight disruption of intestinal function as an important mode of action of acute U toxicity in D. magna and that midgut epithelial cells as well as the hepatic ceca are key target organs.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000910915100001 Publication Date 2023-01-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0013-936x; 1520-5851 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 11.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 11.4; 2023 IF: 6.198  
  Call Number (up) UA @ admin @ c:irua:193478 Serial 7342  
Permanent link to this record
 

 
Author Andelkovic, M.; Rakhimov, K.Y.; Chaves, A.; Berdiyorov, G.R.; Milošević, M.V. pdf  url
doi  openurl
  Title Wave-packet propagation in a graphene geometric diode Type A1 Journal article
  Year 2023 Publication Physica. E: Low-dimensional systems and nanostructures Abbreviated Journal  
  Volume 147 Issue Pages 115607-4  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Dynamics of electron wave-packets is studied using the continuum Dirac model in a graphene geometric diode where the propagation of the wave packet is favored in certain direction due to the presence of geometric constraints. Clear rectification is obtained in the THz frequency range with the maximum rectification level of 3.25, which is in good agreement with recent experiments on graphene ballistic diodes. The rectification levels are considerably higher for systems with narrower channels. In this case, the wave packet transmission probabilities and rectification rate also strongly depend on the energy of the incident wave packet, as a result of the quantum nature of energy levels along such channels. These findings can be useful for fundamental understanding of the charge carrier dynamics in graphene geometry diodes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000903737000003 Publication Date 2022-12-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1386-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.3 Times cited 1 Open Access OpenAccess  
  Notes Approved Most recent IF: 3.3; 2023 IF: 2.221  
  Call Number (up) UA @ admin @ c:irua:193497 Serial 7351  
Permanent link to this record
 

 
Author Han, S.; Tang, C.S.; Li, L.; Liu, Y.; Liu, H.; Gou, J.; Wu, J.; Zhou, D.; Yang, P.; Diao, C.; Ji, J.; Bao, J.; Zhang, L.; Zhao, M.; Milošević, M.V.; Guo, Y.; Tian, L.; Breese, M.B.H.; Cao, G.; Cai, C.; Wee, A.T.S.; Yin, X. pdf  url
doi  openurl
  Title Orbital-hybridization-driven charge density wave transition in CsV₃Sb₅ kagome superconductor Type A1 Journal article
  Year 2022 Publication Advanced materials Abbreviated Journal Adv Mater  
  Volume Issue Pages 1-9  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Owing to its inherent non-trivial geometry, the unique structural motif of the recently discovered kagome topological superconductor AV(3)Sb(5) (A = K, Rb, Cs) is an ideal host of diverse topologically non-trivial phenomena, including giant anomalous Hall conductivity, topological charge order, charge density wave (CDW), and unconventional superconductivity. Despite possessing a normal-state CDW order in the form of topological chiral charge order and diverse superconducting gaps structures, it remains unclear how fundamental atomic-level properties and many-body effects including Fermi surface nesting, electron-phonon coupling, and orbital hybridization contribute to these symmetry-breaking phenomena. Here, the direct participation of the V3d-Sb5p orbital hybridization in mediating the CDW phase transition in CsV3Sb5 is reported. The combination of temperature-dependent X-ray absorption and first-principles studies clearly indicates the inverse Star-of-David structure as the preferred reconstruction in the low-temperature CDW phase. The results highlight the critical role that Sb orbitals play and establish orbital hybridization as the direct mediator of the CDW states and structural transition dynamics in kagome unconventional superconductors. This is a significant step toward the fundamental understanding and control of the emerging correlated phases from the kagome lattice through the orbital interactions and provides promising approaches to novel regimes in unconventional orders and topology.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000903664200001 Publication Date 2022-12-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0935-9648 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 29.4 Times cited 1 Open Access OpenAccess  
  Notes Approved Most recent IF: 29.4  
  Call Number (up) UA @ admin @ c:irua:193500 Serial 7328  
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Author Vladimirova, N.V.; Frolov, A.S.; Sanchez-Barriga, J.; Clark, O.J.; Matsui, F.; Usachov, D.Y.; Muntwiler, M.; Callaert, C.; Hadermann, J.; Neudachina, V.S.; Tamm, M.E.; Yashina, L.V. pdf  url
doi  openurl
  Title Occupancy of lattice positions probed by X-ray photoelectron diffraction : a case study of tetradymite topological insulators Type A1 Journal article
  Year 2023 Publication Surfaces and interfaces Abbreviated Journal  
  Volume 36 Issue Pages 102516-10  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Occupancy of different structural positions in a crystal lattice often seems to play a key role in material prop-erties. Several experimental techniques have been developed to uncover this issue, all of them being mostly bulk sensitive. However, many materials including topological insulators (TIs), which are among the most intriguing modern materials, are intended to be used in devices as thin films, for which the sublattice occupancy may differ from the bulk. One of the possible approaches to occupancy analysis is X-ray Photoelectron Diffraction (XPD), a structural method in surface science with chemical sensitivity. We applied this method in a case study of Sb2(Te1-xSex)3 mixed crystals, which belong to prototypical TIs. We used high-angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) as a reference method to verify our analysis. We revealed that the XPD data for vacuum cleaved bulk crystals are in excellent agreement with the reference ones. Also, we demonstrate that the anion occupancy near a naturally formed surface can be rather different from that of the bulk. The present results are relevant for a wide range of compositions where the system remains a topological phase, as we ultimately show by probing the transiently occupied topological surface state above the Fermi level by ultrafast photoemission.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000901694900001 Publication Date 2022-11-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2468-0230 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 6.2 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 6.2; 2023 IF: NA  
  Call Number (up) UA @ admin @ c:irua:193502 Serial 7327  
Permanent link to this record
 

 
Author De Backer, J. url  openurl
  Title The versatile nature of cytoglobin, the Swiss army knife among globins, with a preference for oxidative stress Type Doctoral thesis
  Year 2023 Publication Abbreviated Journal  
  Volume Issue Pages XVIII, 232 p.  
  Keywords Doctoral thesis; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Proteinscience, proteomics and epigenetic signaling (PPES)  
  Abstract Since its discovery 20 years ago, many studies have been performed to gain insight into the functional role of cytoglobin (Cygb). However, Cygb has been proven to be a promiscuous protein. Yet, there is a consensus that Cygb is a cytoprotective protein involved in redox homeostasis. CYGB is a ubiquitously expressed hexacoordinated globin that is highly expressed in melanocytes and is often found to be downregulated during melanocyte-to-melanoma transition. In Chapter III, we investigated the molecular mechanism through which CYGB could be involved in redox regulation. Here, we showed that CYGB contains two redox-sensitive cysteine residues and that the formation of an intramolecular disulfide bridge resulted in the heme group becoming more accessible to external ligands. This supports the hypothesis that Cys38 and Cys83 serve as sensitive redox sensors. In Chapter IV we showed that CYGB mRNA and protein levels were elevated upon exposure to hypoxia. Interestingly, this upregulation was most likely HIF-2α-dependent. We propose that in melanoma, HIF-2α, rather than HIF-1α, positively regulates CYGB under hypoxic conditions in a cell type specific way. In Chapter V, the cytotoxic effect of indirect NTP treatment in two melanoma cell lines with divergent endogenous CYGB expression levels was investigated. We confirmed that NTP endows cytotoxicity that induces cell death through apoptosis and that this was mediated through the production of ROS. Moreover, we showed that CYGB protects melanoma cells from ROS-induced apoptosis by the scavenging of ROS. Interestingly, CYGB expression influenced the expression of NRF2 and HO-1. We identified the lncRNA MEG3 as a possible mechanism through which NRF2 expression and its downstream target HO-1 can be regulated by CYGB. In chapter VI, increased basal ROS levels and higher degree of lipid peroxidation upon RSL3 treatment contributed to the increased sensitivity of CYGB knockdown G361 cells to ferroptosis. Furthermore, transcriptome analysis demonstrates the enrichment of multiple cancer malignancy pathways upon CYGB knockdown, supporting a tumor-suppressive role for CYGB. Remarkably, CYGB expression regulation was identified as a critical determinant of the ferroptosis–pyroptosis therapy response. This suggests that CYGB is involved in the regulation of multiple modes of programmed cell death. FInally, we sought to delineate the RONS that are responsible for plasma-induced ICD. Our results highlight the importance of the short-lived species. Furthermore, we are first to demonstrate that NTP-created vaccine is safely prepared and offers complete protection. Moreover, we provide conclusive evidence that direct application of NTP induces ICD in melanoma.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number (up) UA @ admin @ c:irua:193568 Serial 7277  
Permanent link to this record
 

 
Author Buyle, M.; Audenaert, A.; Brusselaers, J.; Van Passel, S. pdf  url
doi  openurl
  Title Rebound effects following technological advancement? The case of a global shock in ferrochrome supply Type A1 Journal article
  Year 2023 Publication Journal of cleaner production Abbreviated Journal  
  Volume 391 Issue Pages 136264-11  
  Keywords A1 Journal article; Economics; Engineering sciences. Technology; Energy and Materials in Infrastructure and Buildings; Engineering Management (ENM)  
  Abstract Novel recycling technologies aim at increasing material efficiency by turning former waste products into valuable reclaimed resources. A key question is whether such technologies really reduce primary resource consumption or instead stimulate aggregated market demand. In this study the consequences of a positive shock in ferrochrome supply to the global stainless steel value chain is assessed quantitatively. This new source might be unlocked by technology under development for the recovery of chromium from carbon and stainless steel slags. The aim of this study is to quantitatively assess the income and substitution effects of reclaimed ferrochrome along a part of the stainless steel value chain. The impact of the supply shock is analysed by means of a vector autoregression (VAR), a dynamic model where lagged values of all included variables estimate current state of the system. Additionally, the VAR model is extended to a structural vector autoregression (SVAR) to account for contemporary effects as well. Both the VAR and SVAR model indicate that additional ferrochrome supply leads to an increase in aggregated supply of stainless steel, in combination with a substitution effect between ferrochrome and nickel. The extended SVAR model additionally highlights that contemporaneous effects do play an important role as well to capture the direct rebound effect in the ferrochrome market when working with quarterly data. In other words, an additional supply of reclaimed ferrochrome triggers a complex combination of interactions and consequences, yet it does not necessarily lead to a lower overall material consumption. The main contributions of this paper are the assessment of direct rebound effects of supplying reclaimed metals along the value chain and the demonstration that quantifying the effects of circular strategies is feasible.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000930165300001 Publication Date 2023-01-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0959-6526 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 11.1 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 11.1; 2023 IF: 5.715  
  Call Number (up) UA @ admin @ c:irua:193569 Serial 7365  
Permanent link to this record
 

 
Author Ciocarlan, R.-G.; Blommaerts, N.; Lenaerts, S.; Cool, P.; Verbruggen, S.W. pdf  url
doi  openurl
  Title Recent trends in plasmon‐assisted photocatalytic CO₂ reduction Type A1 Journal article
  Year 2023 Publication Chemsuschem Abbreviated Journal  
  Volume 16 Issue 5 Pages e202201647-25  
  Keywords A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA)  
  Abstract Direct photocatalytic reduction of CO2 has become an highly active field of research. It is thus of utmost importance to maintain an overview of the various materials used to sustain this process, find common trends, and, in this way, eventually improve the current conversions and selectivities. In particular, CO2 photoreduction using plasmonic photocatalysts under solar light has gained tremendous attention, and a wide variety of materials has been developed to reduce CO2 towards more practical gases or liquid fuels (CH4, CO, CH3OH/CH3CH2OH) in this manner. This Review therefore aims at providing insights in current developments of photocatalysts consisting of only plasmonic nanoparticles and semiconductor materials. By classifying recent studies based on product selectivity, this Review aims to unravel common trends that can provide effective information on ways to improve the photoreduction yield or possible means to shift the selectivity towards desired products, thus generating new ideas for the way forward.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000926901300001 Publication Date 2023-01-10  
  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 Approved Most recent IF: 8.4; 2023 IF: 7.226  
  Call Number (up) UA @ admin @ c:irua:193633 Serial 7335  
Permanent link to this record
 

 
Author Xie, Y.; Jia, M.; De Wilde, F.; Daeninck, K.; De Clippeleir, H.; Verstraete, W.; Vlaeminck, S.E. pdf  url
doi  openurl
  Title Feasibility of packed-bed trickling filters for partial nitritation/anammox : effects of carrier material, bottom ventilation openings, hydraulic loading rate and free ammonia Type A1 Journal article
  Year 2023 Publication Bioresource technology Abbreviated Journal  
  Volume 373 Issue Pages 128713-128719  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract This study pioneers the feasibility of cost-effective partial nitritation/anammox (PN/A) in packed-bed trickling filters (TFs). Three parallel TFs tested different carrier materials, the presence or absence of bottom ventilation openings, hydraulic loading rates (HLR, 0.4–2.2 m3 m−2 h−1), and free ammonia (FA) levels on synthetic medium. The inexpensive Argex expanded clay was recommended due to the similar nitrogen removal rates as commercially used plastics. Top-only ventilation at an optimum HLR of 1.8 m3 m−2 h−1 could remove approximately 60% of the total nitrogen load (i.e., 300 mg N L-1 d−1, 30 °C) and achieve relatively low NO3–-N accumulation (13%). Likely FA levels of around 1.3–3.2 mg N L-1 suppressed nitratation. Most of the total nitrogen removal took place in the upper third of the reactor, where anammox activity was highest. Provided further optimizations, the results demonstrated TFs are suitable for low-energy shortcut nitrogen removal.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000945892500001 Publication Date 2023-02-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0960-8524 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 11.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 11.4; 2023 IF: 5.651  
  Call Number (up) UA @ admin @ c:irua:193652 Serial 7306  
Permanent link to this record
 

 
Author Yorulmaz, U.; Demiroglu, I.; Cakir, D.; Gulseren, O.; Sevik, C. doi  openurl
  Title A systematicalab-initioreview of promising 2D MXene monolayers towards Li-ion battery applications Type A1 Journal article
  Year 2020 Publication JPhys Energy Abbreviated Journal  
  Volume 2 Issue 3 Pages 032006  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (Mn+1Cn, where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pristine MXene materials in Li ion-storage applications. Stability analyses show most of the pristine MXenes should be achievable, however susceptible to the development progress on the experimental growth procedures. Among pristine MXenes, Ti2C, V2C, Sc2C, and Zr2C compounds excel with their high charge/discharge rate prospect due to their extremely low Li diffusion energy barriers. Considering also their higher predicted gravimetric capacities, Sc, Ti, V, and Zr containing MXenes are more promising for their utilization in energy storage applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000569868600001 Publication Date 2020-07-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2515-7655 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.9 Times cited Open Access  
  Notes Approved Most recent IF: 6.9; 2020 IF: NA  
  Call Number (up) UA @ admin @ c:irua:193748 Serial 7399  
Permanent link to this record
 

 
Author Sevik, C.; Çakir, D. doi  openurl
  Title Tailoring Storage Capacity and Ion Kinetics in Ti2CO2/Graphene Heterostructures by Functionalization of Graphene Type A1 Journal article
  Year 2019 Publication Physical review applied Abbreviated Journal  
  Volume 12 Issue 1 Pages 014001  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using first-principles calculations, we evaluate the electrochemical performance of heterostructures made up of Ti2CO2 and chemically modified graphene for Li batteries. We find that heteroatom doping and molecule intercalation have a significant impact on the storage capacity and Li migration barrier energies. While N and S doping do not improve the storage capacity, B doping together with molecule interaction make it possible to intercalate two layers of Li, which stick separately to the surface of Ti2CO2 and B-doped graphene. The calculated diffusion-barrier energies (E-diff), which are between 0.3 and 0.4 eV depending on Li concentration, are quite promising for fast charge and discharge rates. Besides, the predicted E-diff as much as 2 eV for the diffusion of the Li atom from the Ti2CO2 surface to the B-doped graphene surface significantly suppresses the interlayer Li migration, which diminishes the charge and discharge rates. The calculated volume and lattice parameter changes indicate that Ti2CO2/graphene hybrid structures exhibit cyclic stability against Li loading and unloading. Consequently, first-principles calculations we perform evidently highlight the favorable effect of molecular intercalation on the capacity improvement of ion batteries.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000473312000001 Publication Date 2019-07-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number (up) UA @ admin @ c:irua:193755 Serial 8640  
Permanent link to this record
 

 
Author Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Cakir, D. doi  openurl
  Title Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules Type A1 Journal article
  Year 2019 Publication ACS applied energy materials Abbreviated Journal  
  Volume 2 Issue 2 Pages 1251-1258  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Using first-principles calculations, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, namely 1,4-benzoquinone (C6H4O2) and tetrafluoro-1,4-benzoquinone (C6F4O2) were selected as the molecular linkers to demonstrate the feasibility of this interlayer engineering strategy for energy storage. As compared to Ti3C2O2 bilayer without linker molecules, our pillared structures facilitate a much faster ion transport, promising a higher charge/discharge rate for Li. For example, while the diffusion barrier of a single Li ion within pristine Ti3C2O2 bilayer is at least 1.0 eV, it becomes 0.3 eV in pillared structures, which is comparable and even lower than that of commercial materials. At high Li concentrations, the calculated diffusion barriers are as low as 0.4 eV. Out-of-plane migration of Li ions is hindered due to large barrier energy with a value of around 1-1.35 eV. Concerning storage capacity, we can only intercalate one monolayer of Li within pristine Ti3C2O2 bilayer. In contrast, pillared structures offer significantly higher storage capacity. Our calculations showed that at least two layers of Li can be intercalated between Ti3C2O2 layers without forming bulk Li and losing the pillared structure upon Li loading/unloading. A small change in the in-plane lattice parameters (<0.5%) and volume (<1.0%) and ab initio molecular dynamics simulations prove the stability of the pillared structures against Li intercalation and thermal effects. Intercalated molecules avoid the large contraction/expansion of the whole structure, which is one of the key problems in electrochemical energy storage. Pillared structures allow us to realize electrodes with high capacity and fast kinetics. Our results open new research paths for improving the performance of not only MXenes but also other layered materials for supercapacitor and battery applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000459948900037 Publication Date 2019-01-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2574-0962 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number (up) UA @ admin @ c:irua:193759 Serial 7414  
Permanent link to this record
 

 
Author Kocabas, T.; Cakir, D.; Sevik, C. doi  openurl
  Title First-principles discovery of stable two-dimensional materials with high-level piezoelectric response Type A1 Journal article
  Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat  
  Volume 33 Issue 11 Pages 115705  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The rational design of two-dimensional (2D) piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric (e(11), d(11)) and elastic (C-11 and C-12) properties of 128 thermodynamically stable 2D semiconductor materials by employing first-principle methods. Our high-throughput approach demonstrates that the materials containing Group-V elements produce significantly high piezoelectric strain constants, d(11) > 40 pm V-1, and 49 of the materials considered have the e(11) coefficient higher than MoS2 insomuch as BrSSb has one of the largest d(11) with a value of 373.0 pm V-1. Moreover, we established a simple empirical model in order to estimate the d(11) coefficients by utilizing the relative ionic motion in the unit cell and the polarizability of the individual elements in the compounds.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000605852800001 Publication Date 2020-12-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.649  
  Call Number (up) UA @ admin @ c:irua:193761 Serial 7971  
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Author Bulut, P.; Beceren, B.; Yildirim, S.; Sevik, C.; Gurel, T. doi  openurl
  Title Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles Type A1 Journal article
  Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat  
  Volume 33 Issue 1 Pages 015501  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained aZTvalue 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 x 10(18)(4.6 x10(19)) cm(-3)that makes ZB-AgI as a promising room temperature thermoelectric material.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000577217600001 Publication Date 2020-09-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.649 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.649  
  Call Number (up) UA @ admin @ c:irua:193762 Serial 8425  
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Author Mobaraki, A.; Sevik, C.; Yapicioglu, H.; Cakir, D.; Gulseren, O. doi  openurl
  Title Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application Type A1 Journal article
  Year 2019 Publication Physical review B Abbreviated Journal  
  Volume 100 Issue 3 Pages 035402  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Predicting the mechanical and thermal properties of quasi-two-dimensional (2D) transition metal dichalco-genides (TMDs) is an essential task necessary for their implementation in device applications. Although rigorous density-functional-theory-based calculations are able to predict mechanical and electronic properties, mostly they are limited to zero temperature. Classical molecular dynamics facilitates the investigation of temperature-dependent properties, but its performance highly depends on the potential used for defining interactions between the atoms. In this study, we calculated temperature-dependent phonon properties of single-layer TMDs, namely, MoS2, MoSe2, WS2, and WSe2, by utilizing Stillinger-Weber-type potentials with optimized sets of parameters with respect to the first-principles results. The phonon lifetimes and contribution of each phonon mode in thermal conductivities in these monolayer crystals are systematically investigated by means of the spectralenergy-density method based on molecular dynamics simulations. The obtained results from this approach are in good agreement with previously available results from the Green-Kubo method. Moreover, detailed analysis of lattice thermal conductivity, including temperature-dependent mode decomposition through the entire Brillouin zone, shed more light on the thermal properties of these 2D crystals. The LA and TA acoustic branches contribute most to the lattice thermal conductivity, while ZA mode contribution is less because of the quadratic dispersion around the Brillouin zone center, particularly in MoSe2 due to the phonon anharmonicity, evident from the redshift, especially in optical modes, by increasing temperature. For all the considered 2D crystals, the phonon lifetime values are compelled by transition metal atoms, whereas the group velocity spectrum is dictated by chalcogen atoms. Overall, the lattice thermal conductivity is linearly proportional with inverse temperature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000473536400003 Publication Date 2019-07-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number (up) UA @ admin @ c:irua:193764 Serial 8645  
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