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Author Bafekry, A.; Faraji, M.; Ziabari, A.A.; Fadlallah, M.M.; Nguyen, C., V; Ghergherehchi, M.; Feghhi, S.A.H. url  doi
openurl 
  Title A van der Waals heterostructure of MoS₂/MoSi₂N₄ : a first-principles study Type A1 Journal article
  Year 2021 Publication New Journal Of Chemistry Abbreviated Journal New J Chem  
  Volume 45 Issue 18 Pages 8291-8296  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000642436200001 Publication Date 2021-03-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1144-0546 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.269 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.269  
  Call Number UA @ admin @ c:irua:178300 Serial 6964  
Permanent link to this record
 

 
Author Monico, L.; Prati, S.; Sciutto, G.; Catelli, E.; Romani, A.; Balbas, D.Q.; Li, Z.; De Meyer, S.; Nuyts, G.; Janssens, K.; Cotte, M.; Garrevoet, J.; Falkenberg, G.; Tardillo Suarez, V.I.; Tucoulou, R.; Mazzeo, R. url  doi
openurl 
  Title Development of a multi-method analytical approach based on the combination of synchrotron radiation X-ray micro-analytical techniques and vibrational micro-spectroscopy methods to unveil the causes and mechanism of darkening of “fake-gilded” decorations in a Cimabue painting Type A1 Journal article
  Year 2022 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom  
  Volume 37 Issue 1 Pages 114-129  
  Keywords A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS)  
  Abstract Redox processes activated by environmental factors have been identified as the main cause of the chromatic alterations of a number of artists' pigments, including the yellow pigment orpiment (As2S3). Although a general comprehension of the mechanisms has been provided through characterization of degradation compounds of As2S3, experimental evidences to prove how other paint components and how different environmental agents influence the formation pathways of specific secondary compounds are still lacking. Thus, it becomes fundamental to develop a methodological strategy which enable achieving a discrimination among the causes affecting the chemical stability of more heterogenous As2S3-based paints and defining the mechanism through which the alteration establishes and evolves, with the ultimate goal of optimizing the preventive conservation measures of unique masterpieces. In this paper, we propose a comprehensive multi-material and multi-method approach based on the combination of synchrotron radiation X-ray micro-analytical techniques (i.e., X-ray diffraction, X-ray fluorescence and X-ray absorption near edge structure spectroscopy at S K-/Ag L-3-/As K-edges) and vibrational micro-spectroscopy methods to unveil the causes and mechanism of darkening of “fake-gilded” decorations in tempera paintings, originally consisting of an unusual mixture of As2S3 and metallic silver (Ag-0). Such degradation process is a not yet understood phenomenon threatening a series of Old Master paintings, including those by the Italian painters Cimabue and Pietro Lorenzetti. The high specificity, sensitivity and lateral resolution of the employed analytical methods allowed providing first-time evidence for the presence of black acanthite (alpha-Ag2S), mimetite [Pb-5(AsO4)(3)Cl] and syngenite [K2Ca(SO4)(2)center dot H2O] as degradation products of the “fake-gilded” decorations in the Maesta by Cimabue (Church of Santa Maria dei Servi, Bologna, Italy). Furthermore, the study of the painting combined with that of tempera paint mock-ups permitted to explore and define the environmental agents and internal factors causing the darkening, by proving that: (i) Ag-0 and moisture are key-factors for triggering the transformation of As2S3 to alpha-Ag2S and As-oxides; (ii) S2--ions arising from the degradation of As2S3 are the main responsible for the formation of alpha-Ag2S; (iii) light exposure strengthens the tendency of the paint components towards alteration. Based on our findings, we finally propose a degradation mechanism of As2S3/Ag-0-based tempera paints.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000722353400001 Publication Date 2021-11-18  
  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 3.4 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.4  
  Call Number UA @ admin @ c:irua:184871 Serial 7142  
Permanent link to this record
 

 
Author Weiβ, R.; Gritsch, S.; Brader, G.; Nikolic, B.; Spiller, M.; Santolin, J.; Weber, H.K.; Schwaiger, N.; Pluchon, S.; Dietel, K.; Guebitz, G.; Nyanhongo, G. url  doi
openurl 
  Title A biobased, bioactive, low CO₂ impact coating for soil improvers Type A1 Journal article
  Year 2021 Publication Green Chemistry Abbreviated Journal Green Chem  
  Volume 23 Issue 17 Pages 6501-6514  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Lignosulfonate-based bioactive coatings as soil improvers for lawns were developed using laccase as a biocatalyst. Incorporation of glycerol, xylitol and sorbitol as plasticizers considerably reduced the brittleness of the synthesized coatings of marine carbonate granules while thermal enzyme inactivation at 100 degrees C enabled the production of stable coatings. Heat inactivation produced stable coatings with a molecular weight of 2000 kDa and a viscosity of 4.5 x 10(-3) Pas. The desired plasticity for the spray coating of soil improver granules was achieved by the addition of 2.7% of xylitol. Agriculture beneficial microorganisms (four different Bacillus species) were integrated into the coatings. The stable coatings protected the marine calcium carbonate granules, maintained the viability of the microorganisms and showed no toxic effects on the germination and growth of model plants including corn, wheat, salad, and tomato despite a slight delay in germination. Moreover, the coatings reduced the dust formation of soil improvers by 70%. CO2 emission analysis showed potential for the reduction of up to 3.4 kg CO2-eq. kg(-1) product, making it a viable alternative to fossil-based coatings.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000683056500001 Publication Date 2021-08-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9262; 1463-9270 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.125 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 9.125  
  Call Number UA @ admin @ c:irua:180511 Serial 7558  
Permanent link to this record
 

 
Author Van Schoubroeck, S.; Thomassen, G.; Van Passel, S.; Malina, R.; Springael, J.; Lizin, S.; Venditti, R.A.; Yao, Y.; Van Dael, M. pdf  url
doi  openurl
  Title An integrated techno-sustainability assessment (TSA) framework for emerging technologies Type A1 Journal article
  Year 2021 Publication Green Chemistry Abbreviated Journal Green Chem  
  Volume 23 Issue 4 Pages 1700-1715  
  Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)  
  Abstract A better understanding of the drivers of the economic, environmental, and social sustainability of emerging (biobased) technologies and products in early development phases can help decision-makers to identify sustainability hurdles and opportunities. Furthermore, it guides additional research and development efforts and investment decisions, that will, ultimately, lead to more sustainable products and technologies entering a market. To this end, this study developed a novel techno-sustainability assessment (TSA) framework with a demonstration on a biobased chemical application. The integrated TSA compares the potential sustainability performance of different (technology) scenarios and helps to make better-informed decisions by evaluating and trading-off sustainability impacts in one holistic framework. The TSA combines methods for comprehensive indicator selection and integration of technological and country-specific data with environmental, economic, and social data. Multi-criteria decision analysis (MCDA) is used to address data uncertainty and to enable scenario comparison if indicators are expressed in different units. A hierarchical, stochastic outranking approach is followed that compares different weighting schemes and preference structures to check for the robustness of the results. The integrated TSA framework is demonstrated on an application for which the sustainability of a production and harvesting plant of microalgae-based food colorants is assessed. For a set of scenarios that vary with regard to the algae feedstock, production technology, and location, the sustainability performance is quantified and compared, and the underlying reasons for this performance are explored.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000629630600018 Publication Date 2021-02-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9262; 1463-9270 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.125 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 9.125  
  Call Number UA @ admin @ c:irua:175716 Serial 6931  
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Author Van Tendeloo, M.; Bundervoet, B.; Carlier, N.; Van Beeck, W.; Mollen, H.; Lebeer, S.; Colsen, J.; Vlaeminck, S.E. pdf  url
doi  openurl
  Title Piloting carbon-lean nitrogen removal for energy-autonomous sewage treatment Type A1 Journal article
  Year 2021 Publication Environmental Science-Water Research & Technology Abbreviated Journal Environ Sci-Wat Res  
  Volume 7 Issue 12 Pages 2268-2281  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Energy-autonomous sewage treatment can be achieved if nitrogen (N) removal does not rely on organic carbon (∼chemical oxygen demand, COD), so that a maximum of the COD can be redirected to energy recovery. Shortcut N removal technologies such as partial nitritation/anammox and nitritation/denitritation are therefore essential, enabling carbon- and energy-lean nitrogen removal. In this study, a novel three-reactor pilot design was tested and consisted of a denitrification, an intermittent aeration, and an anammox tank. A vibrating sieve was added for differential sludge retention time (SRT) control. The 13 m3 pilot was operated on pre-treated sewage (A-stage effluent) at 12–24 °C. Selective suppression of unwanted nitrite-oxidizing bacteria over aerobic ammonium-oxidizing bacteria was achieved with strict floccular SRT management combined with innovative aeration control, resulting in a minimal nitrate production ratio of 17 ± 10%. Additionally, anoxic ammonium-oxidizing bacteria (AnAOB) activity could be maintained in the reactor for at least 150 days because of long granular SRT management and the anammox tank. Consequently, the COD/N removal ratio of 2.3 ± 0.7 demonstrated shortcut N removal almost three times lower than the currently applied nitrification/denitrification technology. The effluent total N concentrations of 17 ± 3 mg TN per L (at 21 ± 1 °C) and 17 ± 6 mg TN per L (at 15 ± 1 °C) were however too high for application at the sewage treatment plant Nieuwveer (Breda, The Netherlands). Corresponding N removal efficiencies were 52 ± 12% and 37 ± 21%, respectively. Further development should focus on redirecting more nitrite to AnAOB in the B-stage, exploring effluent-polishing options, or cycling nitrate for increased A-stage denitrification.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000714159900001 Publication Date 2021-10-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1400 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.817 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.817  
  Call Number UA @ admin @ c:irua:183347 Serial 8383  
Permanent link to this record
 

 
Author Mallick, S.; Khalsa, G.; Kaaret, J.Z.; Zhang, W.; Batuk, M.; Gibbs, A.S.; Hadermann, J.; Halasyamani, P.S.; Benedek, N.A.; Hayward, M.A. url  doi
openurl 
  Title The influence of the 6s² configuration of Bi³+ on the structures of A ' BiNb₂O₇ (A ' = Rb, Na, Li) layered perovskite oxides Type A1 Journal article
  Year 2021 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal  
  Volume 50 Issue 42 Pages 15359-15369  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Solid state compounds which exhibit non-centrosymmetric crystal structures are of great interest due to the physical properties they can exhibit. The 'hybrid improper' mechanism – in which two non-polar distortion modes couple to, and stabilize, a further polar distortion mode, yielding an acentric crystal structure – offers opportunities to prepare a range of novel non-centrosymmetric solids, but examples of compounds exhibiting acentric crystal structures stabilized by this mechanism are still relatively rare. Here we describe a series of bismuth-containing layered perovskite oxide phases, RbBiNb2O7, LiBiNb2O7 and NaBiNb2O7, which have structural frameworks compatible with hybrid-improper ferroelectricity, but also contain Bi3+ cations which are often observed to stabilize acentric crystal structures due to their 6s(2) electronic configurations. Neutron powder diffraction analysis reveals that RbBiNb2O7 and LiBiNb2O7 adopt polar crystal structures (space groups I2cm and B2cm respectively), compatible with stabilization by a trilinear coupling of non-polar and polar modes. The Bi3+ cations present are observed to enhance the magnitude of the polar distortions of these phases, but are not the primary driver for the acentric structure, as evidenced by the observation that replacing the Bi3+ cations with Nd3+ cations does not change the structural symmetry of the compounds. In contrast the non-centrosymmetric, but non-polar structure of NaBiNb2O7 (space group P2(1)2(1)2(1)) differs significantly from the centrosymmetric structure of NaNdNb2O7, which is attributed to a second-order Jahn-Teller distortion associated with the presence of the Bi3+ cations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000706651100001 Publication Date 2021-10-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1477-9234 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:182584 Serial 6893  
Permanent link to this record
 

 
Author Demirkol, Ö.; Sevik, C.; Demiroğlu, I. url  doi
openurl 
  Title First principles assessment of the phase stability and transition mechanisms of designated crystal structures of pristine and Janus transition metal dichalcogenides Type A1 Journal article
  Year 2022 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 24 Issue 12 Pages 7430-7441  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional Transition Metal Dichalcogenides (TMDs) possessing extraordinary physical properties at reduced dimensionality have attracted interest due to their promise in electronic and optical device applications. However, TMD monolayers can show a broad range of different properties depending on their crystal phase; for example, H phases are usually semiconductors, while the T phases are metallic. Thus, controlling phase transitions has become critical for device applications. In this study, the energetically low-lying crystal structures of pristine and Janus TMDs are investigated by using ab initio Nudged Elastic Band and molecular dynamics simulations to provide a general explanation for their phase stability and transition properties. Across all materials investigated, the T phase is found to be the least stable and the H phase is the most stable except for WTe2, while the T' and T '' phases change places according to the TMD material. The transition energy barriers are found to be large enough to hint that even the higher energy phases are unlikely to undergo a phase transition to a more stable phase if they can be achieved except for the least stable T phase, which has zero barrier towards the T ' phase. Indeed, in molecular dynamics simulations the thermodynamically least stable T phase transformed into the T ' phase spontaneously while in general no other phase transition was observed up to 2100 K for the other three phases. Thus, the examined T ', T '' and H phases were shown to be mostly stable and do not readily transform into another phase. Furthermore, so-called mixed phase calculations considered in our study explain the experimentally observed lateral hybrid structures and point out that the coexistence of different phases is strongly stable against phase transitions. Indeed, stable complex structures such as metal-semiconductor-metal architectures, which have immense potential to be used in future device applications, are also possible based on our investigation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000766791000001 Publication Date 2022-02-23  
  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 Open Access OpenAccess  
  Notes Approved Most recent IF: 3.3  
  Call Number UA @ admin @ c:irua:187184 Serial 7164  
Permanent link to this record
 

 
Author Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Ghergherehchi, M.; Sarsari, I.A.; Ziabari, A.A. url  doi
openurl 
  Title Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure : a first-principles study Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 34 Pages 18752-18759  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this work, motivated by the fabrication of an AlSb monolayer, we have focused on the electronic, mechanical and optical properties of AlSb and InSb monolayers with double-layer honeycomb structures, employing the density functional theory approach. The phonon band structure and cohesive energy confirm the stability of the XSb (X = Al and In) monolayers. The mechanical properties reveal that the XSb monolayers have a brittle nature. Using the GGA + SOC (HSE + SOC) functionals, the bandgap of the AlSb monolayer is predicted to be direct, while InSb has a metallic character using both functionals. We find that XSb (X = Al, In) two-dimensional bodies can absorb ultraviolet light. The present findings suggest several applications of AlSb and InSb monolayers in novel optical and electronic usages.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000686236800001 Publication Date 2021-08-05  
  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:181712 Serial 7005  
Permanent link to this record
 

 
Author Vermeyen, T.; Brence, J.; Van Echelpoel, R.; Aerts, R.; Acke, G.; Bultinck, P.; Herrebout, W. url  doi
openurl 
  Title Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 35 Pages 19781-19789  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec)  
  Abstract The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000691366500001 Publication Date 2021-08-25  
  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:180290 Serial 7951  
Permanent link to this record
 

 
Author Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D. url  doi
openurl 
  Title Surface modification of titanium carbide MXene monolayers (Ti₂C and Ti₃C₂) via chalcogenide and halogenide atoms Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 28 Pages 15319-15328  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti(3)C(2)via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O-2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000672406800001 Publication Date 2021-06-23  
  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:179809 Serial 7027  
Permanent link to this record
 

 
Author Bafekry, A.; Karbasizadeh, S.; Stampfl, C.; Faraji, M.; Hoat, D.M.; Sarsari, I.A.; Feghhi, S.A.H.; Ghergherehchi, M. url  doi
openurl 
  Title Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers : a first-principles study on their tunable electronic properties via an electric field and mechanical strain Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 28 Pages 15216-15223  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers. The calculations show good stability of the studied single layers. BiTeCl and BiTeBr monolayers are semiconductors with electronic bandgaps of 0.83 and 0.80 eV, respectively. The results also show that the semiconductor-metal transformation can be induced by increasing the number of layers. In addition, the engineering of the electronic structure is also studied by applying an electric field, and mechanical uniaxial and biaxial strain. The results show a significant change of the bandgaps and that an indirect-direct band-gap transition can be induced. This study highlights the positive prospect for the application of BiTeCl and BiTeBr layered sheets in novel electronic and energy conversion systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000670553900001 Publication Date 2021-06-16  
  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:179827 Serial 7042  
Permanent link to this record
 

 
Author Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Mortazavi, B. url  doi
openurl 
  Title First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 21 Pages 12471-12478  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using density functional theory calculations. Phonon band dispersion calculations and ab initio molecular dynamics simulations reveal the dynamical and thermal stability of the considered monolayers. Raman spectra calculations indicate the existence of 5 Raman active phonon modes, 3 of which are prominent and can be observed in possible Raman measurements. The electronic band structures of the XBi single layers were investigated with and without the effects of spin-orbit coupling (SOC). Our results show that XBi single layers show semiconducting properties with narrow band gap values without SOC. However, only single layer SiBi is an indirect band gap semiconductor, while GeBi and SnBi exhibit metallic behaviors when adding spin-orbit coupling effects. In addition, the calculated linear elastic parameters indicate the soft nature of the predicted monolayers. Moreover, our predictions for the thermoelectric properties of single layer XBi reveal that SiBi is a good thermoelectric material with increasing temperature. Overall, it is proposed that single layer XBi structures can be alternative, stable 2D single layers with varying electronic and thermoelectric properties.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000653851100001 Publication Date 2021-04-08  
  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:179007 Serial 6992  
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. url  doi
openurl 
  Title 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 Daems, E.; Moro, G.; Berghmans, H.; Moretto, L.M.; Dewilde, S.; Angelini, A.; Sobott, F.; De Wael, K. pdf  url
doi  openurl
  Title Native mass spectrometry for the design and selection of protein bioreceptors for perfluorinated compounds Type A1 Journal article
  Year 2021 Publication Analyst Abbreviated Journal Analyst  
  Volume 146 Issue 6 Pages 2065-2073  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Biosensing platforms are answering the increasing demand for analytical tools for environmental monitoring of small molecules, such as per- and polyfluoroalkyl substances (PFAS). By transferring toxicological findings in bioreceptor design we can develop innovative pathways for biosensor design. Indeed, toxicological studies provide fundamental information about PFAS-biomolecule complexes that can help evaluate the applicability of the latter as bioreceptors. The toolbox of native mass spectrometry (MS) can support this evaluation, as shown by the two case studies reported in this work. The analysis of model proteins’ (i.e. albumin, haemoglobin, cytochrome c and neuroglobin) interactions with well-known PFAS, such as perfluorooctanoic acid (PFOA) and perfluorooctanesulfonic acid (PFOS), demonstrated the potential of this native MS screening approach. In the first case study, untreated albumin and delipidated albumin were compared in the presence and absence of PFOA confirming that the delipidation step increases albumin affinity for PFOA without affecting protein stability. In the second case study, the applicability of our methodology to identify potential bioreceptors for PFOS/PFOA was extended to other proteins. Structurally related haemoglobin and neuroglobin revealed a 1 : 1 complex, whereas no binding was observed for cytochrome c. These studies have value as a proof-of-concept for a general application of native MS to identify bioreceptors for toxic compounds.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000631575100031 Publication Date 2021-01-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-2654; 1364-5528 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.885 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.885  
  Call Number UA @ admin @ c:irua:177074 Serial 8294  
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Author Thiruvottriyur Shanmugam, S.; Trashin, S.; De Wael, K. url  doi
openurl 
  Title Gold-sputtered microelectrodes with built-in gold reference and counter electrodes for electrochemical DNA detection Type A1 Journal article
  Year 2020 Publication Analyst Abbreviated Journal Analyst  
  Volume Issue Pages  
  Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Gold-sputtered microelectrodes with built-in gold reference and counter electrodes represent a promising platform for the development of disposable DNA sensors. Pretreating gold electrode surfaces and immobilization of DNA thereon is commonly employed in biosensing applications. However, with no scientific or practical guidelines to prepare a DNA sensor using these miniature gold-sputtered microelectrodes, cleaning and immobilization steps need to be systematically optimized and updated. In this work, we present efficient cleaning and modification of miniaturized gold-sputtered microelectrodes with thiolated DNA probes for DNA detection. Additional discussions on subtleties and nuances involved at each stage of pretreating and modifying gold-sputtered microelectrodes are included to present a robust, well-founded protocol. It was evident that the insights on cleaning polycrystalline gold disk electrodes with a benchmark electrode surface for DNA sensors, cannot be transferred to clean these miniature gold-sputtered microelectrodes. Therefore, a comparison between five different cleaning protocols was made to find the optimal one for gold-sputtered microelectrodes. Additionally, two principally different immobilization techniques for gold-sputtered microelectrode modification with thiolated ssDNA were compared i.e., immobilization through passive chemisorption and potential perturbation were compared in terms of thiol-specific attachment and thiol-unspecific adsorption through nitrogenous bases. The hybridization performance of these prepared electrodes was characterized by their sensitive complementary DNA capturing ability, detected by a standard alkaline phosphatase assay. Immobilization through passive chemisorption proved to be efficient in capturing the complementary target DNA with a detection limit of 0.14 nM and sensitivity of 9.38 A M−1 cm2. In general, this work presents a comprehensive understanding of cleaning, modification and performance of gold-sputtered microelectrodes with built-in gold reference and counter electrodes for both fundamental investigations and practical DNA sensing applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000592315100017 Publication Date 2020-09-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-2654 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.2 Times cited Open Access  
  Notes Approved Most recent IF: 4.2; 2020 IF: 3.885  
  Call Number UA @ admin @ c:irua:172447 Serial 6527  
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Author Van Winckel, T.; Vlaeminck, S.E.; Al-Omari, A.; Bachmann, B.; Sturm, B.; Wett, B.; Takács, I.; Bott, C.; Murthy, S.N.; De Clippeleir, H. pdf  url
doi  openurl
  Title Screen versus cyclone for improved capacity and robustness for sidestream and mainstream deammonification Type A1 Journal article
  Year 2019 Publication Environmental Science: Water Research & Technology Abbreviated Journal  
  Volume 5 Issue 10 Pages 1769-1781  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Deammonification systems are being implemented as cost- and resource-efficient nitrogen removal processes. However, their complexity is a major hurdle towards successful transposition from side- to mainstream application. Merely out-selecting nitrite oxidizing bacteria (NOB) or retaining anammox bacteria (AnAOB) does not guarantee efficient mainstream deammonification. This paper presents for the first time the interactions and synergies between kinetic selection, through management of residual substrates, and physical selection, through separation of solid retention times (SRTs). This allowed the formulation of tangible operational recommendations for successful deammonification. Activity measurements were used to establish retention efficiencies (η) for AnAOB for full-scale cyclones and rotating drum screens installed at a sidestream and mainstream deammonification reactor (Strass, Austria). In the sidestream reactor, using a screen (η = 91%) instead of a cyclone (η = 88%) may increase the capacity by up to 29%. For the mainstream reactor, higher AnAOB retention efficiencies achieved by the screen (η = 72%) compared to the cyclone (η = 42%) induced a prospective increase in capacity by 80–90%. In addition, the switch in combination with bioaugmentation from the sidestream made the process less dependent on nitrite availability, thus aiding in the outselection of NOB. This allowed for a more flexible (intermittent) aeration strategy and a reduced need for tight SRT control for NOB washout. A sensitivity analysis explored expected trends to provide possible operational windows for further calibration. In essence, characterization of the physical selectors at full scale allowed a deeper understanding of operational windows of the process and quantification of capacity, ultimately leading to a more space and energy conservation process.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000487968200013 Publication Date 2019-08-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1400 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:162540 Serial 8498  
Permanent link to this record
 

 
Author Peng, L.; Sun, J.; Liu, Y.; Dai, X.; Ni, B.-J. url  doi
openurl 
  Title Nitrous oxide production in a granule-based partial nitritation reactor : a model-based evaluation Type A1 Journal article
  Year 2017 Publication Scientific reports Abbreviated Journal  
  Volume 7 Issue Pages 45609  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Sustainable wastewater treatment has been attracting increasing attentions over the past decades. However, the production of nitrous oxide (N2O), a potent GHG, from the energy-efficient granule-based autotrophic nitrogen removal is largely unknown. This study applied a previously established N2O model, which incorporated two N2O production pathways by ammonia-oxidizing bacteria (AOB) (AOB denitrification and the hydroxylamine (NH2OH) oxidation). The two-pathway model was used to describe N2O production from a granule-based partial nitritation (PN) reactor and provide insights into the N2O distribution inside granules. The model was evaluated by comparing simulation results with N2O monitoring profiles as well as isotopic measurement data from the PN reactor. The model demonstrated its good predictive ability against N2O dynamics and provided useful information about the shift of N2O production pathways inside granules for the first time. The simulation results indicated that the increase of oxygen concentration and granule size would significantly enhance N2O production. The results further revealed a linear relationship between N2O production and ammonia oxidation rate (AOR) (R-2 = 0.99) under the conditions of varying oxygen levels and granule diameters, suggesting that bulk oxygen and granule size may exert an indirect effect on N2O production by causing a change in AOR.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000398238200001 Publication Date 2017-04-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:142397 Serial 8311  
Permanent link to this record
 

 
Author Bizindavyi, J.; Verhulst, A.S.; Sorée, B.; Vandenberghe, W.G. url  doi
openurl 
  Title Thermodynamic equilibrium theory revealing increased hysteresis in ferroelectric field-effect transistors with free charge accumulation Type A1 Journal article
  Year 2021 Publication Communications Physics Abbreviated Journal  
  Volume 4 Issue 1 Pages 86  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract At the core of the theoretical framework of the ferroelectric field-effect transistor (FeFET) is the thermodynamic principle that one can determine the equilibrium behavior of ferroelectric (FERRO) systems using the appropriate thermodynamic potential. In literature, it is often implicitly assumed, without formal justification, that the Gibbs free energy is the appropriate potential and that the impact of free charge accumulation can be neglected. In this Article, we first formally demonstrate that the Grand Potential is the appropriate thermodynamic potential to analyze the equilibrium behavior of perfectly coherent and uniform FERRO-systems. We demonstrate that the Grand Potential only reduces to the Gibbs free energy for perfectly non-conductive FERRO-systems. Consequently, the Grand Potential is always required for free charge-conducting FERRO-systems. We demonstrate that free charge accumulation at the FERRO interface increases the hysteretic device characteristics. Lastly, a theoretical best-case upper limit for the interface defect density D-FI is identified. The ferroelectric field-effect transistor, which has attracted much attention for application as both a highly energy-efficient logic device and a non-volatile memory device, has often been studied within the framework of equilibrium thermodynamics. Here, the authors theoretically demonstrate the importance of utilizing the correct thermodynamic potential and investigate the impact of free charge accumulation on the equilibrium performance of ferroelectric-based systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000645913400001 Publication Date 2021-04-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2399-3650 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:179005 Serial 7031  
Permanent link to this record
 

 
Author Raymenants, E.; Bultynck, O.; Wan, D.; Devolder, T.; Garello, K.; Souriau, L.; Thiam, A.; Tsvetanova, D.; Canvel, Y.; Nikonov, D.E.; Young, I.A.; Heyns, M.; Sorée, B.; Asselberghs, I.; Radu, I.; Couet, S.; Nguyen, V.D. url  doi
openurl 
  Title Nanoscale domain wall devices with magnetic tunnel junction read and write Type A1 Journal article
  Year 2021 Publication Nature Electronics Abbreviated Journal  
  Volume 4 Issue 6 Pages 392-398  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The manipulation of fast domain wall motion in magnetic nanostructures could form the basis of novel magnetic memory and logic devices. However, current approaches for reading and writing domain walls require external magnetic fields, or are based on conventional magnetic tunnel junctions (MTJs) that are not compatible with high-speed domain wall motion. Here we report domain wall devices based on perpendicular MTJs that offer electrical read and write, and fast domain wall motion via spin-orbit torque. The devices have a hybrid free layer design that consists of platinum/cobalt (Pt/Co) or a synthetic antiferromagnet (Pt/Co/Ru/Co) into the free layer of conventional MTJs. We show that our devices can achieve good tunnelling magnetoresistance readout and efficient spin-transfer torque writing that is comparable to current magnetic random-access memory technology, as well as domain wall depinning efficiency that is similar to stand-alone materials. We also show that a domain wall conduit based on a synthetic antiferromagnet offers the potential for reliable domain wall motion and faster write speed compared with a device based on Pt/Co. Domain wall devices based on perpendicular magnetic tunnel junctions with a hybrid free layer design can offer electrical read and write, and fast domain wall motion driven via spin-orbit torque.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000665011500005 Publication Date 2021-06-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2520-1131 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:179673 Serial 7003  
Permanent link to this record
 

 
Author Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. url  doi
openurl 
  Title Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers Type A1 Journal article
  Year 2021 Publication npj 2D Materials and Applications Abbreviated Journal  
  Volume 5 Issue 1 Pages 54  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Using first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS2, MoSe2, MoTe2, WSe2, and WS2 substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct magnetically ordered states among the 35 distinct TMD-dopant pairs: the non-magnetic (NM), the ferromagnetic with out-of-plane spin polarization (Z FM), the out-of-plane polarized clustered FMs (clustered Z FM), the in-plane polarized FMs (X-Y FM), and the anti-ferromagnetic (AFM) state. Ni and Ti dopants result in an NM state for all considered TMDs, while Cr dopants result in an anti-ferromagnetically ordered state for all the TMDs. Most remarkably, we find that Fe, Mn, Co, and V result in an FM ordered state for all the TMDs, except for MoTe2. Finally, we show that V-doped MoSe2 and WSe2, and Mn-doped MoS2, are the most suitable candidates for realizing a room-temperature FM at a 16-18% atomic substitution.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000650635200004 Publication Date 2021-05-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2397-7132 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:179063 Serial 7001  
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Author Le Compte, M.; Cardenas De La Hoz, E.; Peeters, S.; Rodrigues Fortes, F.; Hermans, C.; Domen, A.; Smits, E.; Lardon, F.; Vandamme, T.; Lin, A.; Vanlanduit, S.; Roeyen, G.; van Laere, S.; Prenen, H.; Peeters, M.; Deben, C. url  doi
openurl 
  Title Single-organoid analysis reveals clinically relevant treatment-resistant and invasive subclones in pancreatic cancer Type A1 Journal article
  Year 2023 Publication npj Precision Oncology Abbreviated Journal  
  Volume 7 Issue 1 Pages 128-14  
  Keywords A1 Journal article; Center for Oncological Research (CORE); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC)  
  Abstract Pancreatic ductal adenocarcinoma (PDAC) is one of the most lethal diseases, characterized by a treatment-resistant and invasive nature. In line with these inherent aggressive characteristics, only a subset of patients shows a clinical response to the standard of care therapies, thereby highlighting the need for a more personalized treatment approach. In this study, we comprehensively unraveled the intra-patient response heterogeneity and intrinsic aggressive nature of PDAC on bulk and single-organoid resolution. We leveraged a fully characterized PDAC organoid panel ( N  = 8) and matched our artificial intelligence-driven, live-cell organoid image analysis with retrospective clinical patient response. In line with the clinical outcomes, we identified patient-specific sensitivities to the standard of care therapies (gemcitabine-paclitaxel and FOLFIRINOX) using a growth rate-based and normalized drug response metric. Moreover, the single-organoid analysis was able to detect resistant as well as invasive PDAC organoid clones, which was orchestrates on a patient, therapy, drug, concentration and time-specific level. Furthermore, our in vitro organoid analysis indicated a correlation with the matched patient progression-free survival (PFS) compared to the current, conventional drug response readouts. This work not only provides valuable insights on the response complexity in PDAC, but it also highlights the potential applications (extendable to other tumor types) and clinical translatability of our approach in drug discovery and the emerging era of personalized medicine.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001118015800001 Publication Date 2023-12-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2397-768x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:201455 Serial 9091  
Permanent link to this record
 

 
Author Soltan, S.; Macke, S.; Ilse, S.E.; Pennycook, T.; Zhang, Z.L.; Christiani, G.; Benckiser, E.; Schuetz, G.; Goering, E. url  doi
openurl 
  Title Ferromagnetic order controlled by the magnetic interface of LaNiO3/La2/3Ca1/3MnO3 superlattices Type A1 Journal article
  Year 2023 Publication Scientific reports Abbreviated Journal  
  Volume 13 Issue 1 Pages 1-9  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Interface engineering in complex oxide superlattices is a growing field, enabling manipulation of the exceptional properties of these materials, and also providing access to new phases and emergent physical phenomena. Here we demonstrate how interfacial interactions can induce a complex charge and spin structure in a bulk paramagnetic material. We investigate a superlattice (SLs) consisting of paramagnetic LaNiO3 (LNO) and highly spin-polarized ferromagnetic La2/3Ca1/3MnO3 (LCMO), grown on SrTiO3 (001) substrate. We observed emerging magnetism in LNO through an exchange bias mechanism at the interfaces in X-ray resonant magnetic reflectivity. We find non-symmetric interface induced magnetization profiles in LNO and LCMO which we relate to a periodic complex charge and spin superstructure. High resolution scanning transmission electron microscopy images reveal that the upper and lower interfaces exhibit no significant structural variations. The different long range magnetic order emerging in LNO layers demonstrates the enormous potential of interfacial reconstruction as a tool for tailored electronic properties.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000985158100013 Publication Date 2023-03-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.6 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.6; 2023 IF: 4.259  
  Call Number UA @ admin @ c:irua:197426 Serial 8867  
Permanent link to this record
 

 
Author Vanderveken, F.; Tyberkevych, V.; Talmelli, G.; Sorée, B.; Ciubotaru, F.; Adelmann, C. url  doi
openurl 
  Title Lumped circuit model for inductive antenna spin-wave transducers Type A1 Journal article
  Year 2022 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 12 Issue 1 Pages 3796-13  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract We derive a lumped circuit model for inductive antenna spin-wave transducers in the vicinity of a ferromagnetic medium. The model considers the antenna's Ohmic resistance, its inductance, as well as the additional inductance due to the excitation of ferromagnetic resonance or spin waves in the ferromagnetic medium. As an example, the additional inductance is discussed for a wire antenna on top of a ferromagnetic waveguide, a structure that is characteristic for many magnonic devices and experiments. The model is used to assess the scaling properties and the energy efficiency of inductive antennas. Issues related to scaling antenna transducers to the nanoscale and possible solutions are also addressed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000826474600050 Publication Date 2022-03-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.6 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.6  
  Call Number UA @ admin @ c:irua:190001 Serial 7180  
Permanent link to this record
 

 
Author Bafekry, A.; Mortazavi, B.; Faraji, M.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Nguyen, C.; Ghergherehchi, M.; Feghhi, S.A.H. url  doi
openurl 
  Title Ab initio prediction of semiconductivity in a novel two-dimensional Sb₂X₃ (X= S, Se, Te) monolayers with orthorhombic structure Type A1 Journal article
  Year 2021 Publication Scientific Reports Abbreviated Journal Sci Rep-Uk  
  Volume 11 Issue 1 Pages 10366  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Sb2S3 and Sb2Se3 are well-known layered bulk structures with weak van der Waals interactions. In this work we explore the atomic lattice, dynamical stability, electronic and optical properties of Sb2S3, Sb2Se3 and Sb2Te3 monolayers using the density functional theory simulations. Molecular dynamics and phonon dispersion results show the desirable thermal and dynamical stability of studied nanosheets. On the basis of HSE06 and PBE/GGA functionals, we show that all the considered novel monolayers are semiconductors. Using the HSE06 functional the electronic bandgap of Sb2S3, Sb2Se3 and Sb2Te3 monolayers are predicted to be 2.15, 1.35 and 1.37 eV, respectively. Optical simulations show that the first absorption coefficient peak for Sb2S3, Sb2Se3 and Sb2Te3 monolayers along in-plane polarization is suitable for the absorption of the visible and IR range of light. Interestingly, optically anisotropic character along planar directions can be desirable for polarization-sensitive photodetectors. Furthermore, we systematically investigate the electrical transport properties with combined first-principles and Boltzmann transport theory calculations. At optimal doping concentration, we found the considerable larger power factor values of 2.69, 4.91, and 5.45 for hole-doped Sb2S3, Sb2Se3, and Sb2Te3, respectively. This study highlights the bright prospect for the application of Sb2S3, Sb2Se3 and Sb2Te3 nanosheets in novel electronic, optical and energy conversion systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000656961400019 Publication Date 2021-05-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.259 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.259  
  Call Number UA @ admin @ c:irua:179188 Serial 6965  
Permanent link to this record
 

 
Author Van Cauwenbergh, P.; Samaee, V.; Thijs, L.; Nejezchlebova, J.; Sedlak, P.; Ivekovic, A.; Schryvers, D.; Van Hooreweder, B.; Vanmeensel, K. url  doi
openurl 
  Title Unravelling the multi-scale structure-property relationship of laser powder bed fusion processed and heat-treated AlSi10Mg Type A1 Journal article
  Year 2021 Publication Scientific Reports Abbreviated Journal Sci Rep-Uk  
  Volume 11 Issue 1 Pages 6423  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Tailoring heat treatments for Laser Powder Bed Fusion (LPBF) processed materials is critical to ensure superior and repeatable material properties for high-end applications. This tailoring requires in-depth understanding of the LPBF-processed material. Therefore, the current study aims at unravelling the threefold interrelationship between the process (LPBF and heat treatment), the microstructure at different scales (macro-, meso-, micro-, and nano-scale), and the macroscopic material properties of AlSi10Mg. A similar solidification trajectory applies at different length scales when comparing the solidification of AlSi10Mg, ranging from mould-casting to rapid solidification (LPBF). The similarity in solidification trajectories triggers the reason why the Brody-Flemings cellular microsegregation solidification model could predict the cellular morphology of the LPBF as-printed microstructure. Where rapid solidification occurs at a much finer scale, the LPBF microstructure exhibits a significant grain refinement and a high degree of silicon (Si) supersaturation. This study has identified the grain refinement and Si supersaturation as critical assets of the as-printed microstructure, playing a vital role in achieving superior mechanical and thermal properties during heat treatment. Next, an electrical conductivity model could accurately predict the Si solute concentration in LPBF-processed and heat-treated AlSi10Mg and allows understanding the microstructural evolution during heat treatment. The LPBF-processed and heat-treated AlSi10Mg conditions (as-built (AB), direct-aged (DA), stress-relieved (SR), preheated (PH)) show an interesting range of superior mechanical properties (tensile strength: 300-450 MPa, elongation: 4-13%) compared to the mould-cast T6 reference condition.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000632047000003 Publication Date 2021-03-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.259 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.259  
  Call Number UA @ admin @ c:irua:177634 Serial 6791  
Permanent link to this record
 

 
Author Slavkovic, S.; Shoara, A.A.; Churcher, Z.R.; Daems, E.; De Wael, K.; Sobott, F.; Johnson, P.E. url  doi
openurl 
  Title DNA binding by the antimalarial compound artemisinin Type A1 Journal article
  Year 2022 Publication Scientific reports Abbreviated Journal  
  Volume 12 Issue 1 Pages 133  
  Keywords A1 Journal article; Pharmacology. Therapy; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract Artemisinin (ART) is a vital medicinal compound that is used alone or as part of a combination therapy against malaria. ART is thought to function by attaching to heme covalently and alkylating a range of proteins. Using a combination of biophysical methods, we demonstrate that ART is bound by three-way junction and duplex containing DNA molecules. Binding of ART by DNA is first shown for the cocaine-binding DNA aptamer and extensively studied using this DNA molecule. Isothermal titration calorimetry methods show that the binding of ART is both entropically and enthalpically driven at physiological NaCl concentration. Native mass spectrometry methods confirm DNA binding and show that a non-covalent complex is formed. Nuclear magnetic resonance spectroscopy shows that ART binds at the three-way junction of the cocaine-binding aptamer, and that binding results in the folding of the structure-switching variant of this aptamer. This structure-switching ability was exploited using the photochrome aptamer switch assay to demonstrate that ART can be detected using this biosensing assay. This study is the first to demonstrate the DNA binding ability of ART and should lay the foundation for further work to study implications of DNA binding for the antimalarial activity of ART.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000740510500120 Publication Date 2022-01-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:184507 Serial 8851  
Permanent link to this record
 

 
Author Do, N.H.; Pham, H.H.; Le, T.M.; Lauwaert, J.; Diels, L.; Verberckmoes, A.; Do, N.H.N.; Tran, V.T.; Le, P.K. url  doi
openurl 
  Title The novel method to reduce the silica content in lignin recovered from black liquor originating from rice straw Type A1 Journal article
  Year 2020 Publication Scientific Reports Abbreviated Journal Sci Rep-Uk  
  Volume 10 Issue 1 Pages 21263  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Difficulties in the production of lignin from rice straw because of high silica content in the recovered lignin reduce its recovery yield and applications as bio-fuel and aromatic chemicals. Therefore, the objective of this study is to develop a novel method to reduce the silica content in lignin from rice straw more effectively and selectively. The method is established by monitoring the precipitation behavior as well as the chemical structure of precipitate by single-stage acidification at different pH values of black liquor collected from the alkaline treatment of rice straw. The result illustrates the significant influence of pH on the physical and chemical properties of the precipitate and the supernatant. The simple two-step acidification of the black liquor at pilot-scale by sulfuric acid 20w/v% is applied to recover lignin at pH 9 and pH 3 and gives a percentage of silica removal as high as 94.38%. Following the developed process, the high-quality lignin could be produced from abundant rice straw at the industrial-scale.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000608856300027 Publication Date 2020-12-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.6 Times cited Open Access  
  Notes Approved Most recent IF: 4.6; 2020 IF: 4.259  
  Call Number UA @ admin @ c:irua:176054 Serial 8655  
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Author Grunert, O.; Robles-Aguilar, A.A.; Hernandez-Sanabria, E.; Schrey, S.D.; Reheul, D.; Van Labeke, M.-C.; Vlaeminck, S.E.; Vanderkerckhove, T.G.L.; Mysara, M.; Monsieurs, P.; Temperton, V.M.; Boon, N.; Jablonowski, N.D. url  doi
openurl 
  Title Tomato plants rather than fertilizers drive microbial community structure in horticultural growing media Type A1 Journal article
  Year 2019 Publication Scientific reports Abbreviated Journal  
  Volume 9 Issue Pages 9561  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Synthetic fertilizer production is associated with a high environmental footprint, as compounds typically dissolve rapidly leaching emissions to the atmosphere or surface waters. We tested two recovered nutrients with slower release patterns, as promising alternatives for synthetic fertilizers: struvite and a commercially available organic fertilizer. Using these fertilizers as nitrogen source, we conducted a rhizotron experiment to test their effect on plant performance and nutrient recovery in juvenile tomato plants. Plant performance was significantly improved when organic fertilizer was provided, promoting higher shoot biomass. Since the microbial community influences plant nitrogen availability, we characterized the root-associated microbial community structure and functionality. Analyses revealed distinct root microbial community structure when different fertilizers were supplied. However, plant presence significantly increased the similarity of the microbial community over time, regardless of fertilization. Additionally, the presence of the plant significantly reduced the potential ammonia oxidation rates, implying a possible role of the rhizosheath microbiome or nitrification inhibition by the plant. Our results indicate that nitrifying community members are impacted by the type of fertilizer used, while tomato plants influenced the potential ammonia-oxidizing activity of nitrogen-related rhizospheric microbial communities. These novel insights on interactions between recovered fertilizers, plant and associated microbes can contribute to develop sustainable crop production systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000473418000003 Publication Date 2019-07-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:160582 Serial 8674  
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Author Lindeboom, R.E.F.; Ilgrande, C.; Carvajal-Arroyo, J.M.; Coninx, I.; Van Hoey, O.; Roume, H.; Morozova, J.; Udert, K.M.; Sas, B.; Paille, C.; Lasseur, C.; Ilyin, V.; Clauwaert, P.; Leys, N.; Vlaeminck, S.E. url  doi
openurl 
  Title Nitrogen cycle microorganisms can be reactivated after Space exposure Type A1 Journal article
  Year 2018 Publication Scientific reports Abbreviated Journal  
  Volume 8 Issue Pages 13783  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Long-term human Space missions depend on regenerative life support systems (RLSS) to produce food, water and oxygen from waste and metabolic products. Microbial biotechnology is efficient for nitrogen conversion, with nitrate or nitrogen gas as desirable products. A prerequisite to bioreactor operation in Space is the feasibility to reactivate cells exposed to microgravity and radiation. In this study, microorganisms capable of essential nitrogen cycle conversions were sent on a 44-days FOTON-M4 flight to Low Earth Orbit (LEO) and exposed to 10(-3)-10(-4) g (gravitational constant) and 687 +/- 170 mu Gy (Gray) d(-1) (20 +/- 4 degrees C), about the double of the radiation prevailing in the International Space Station (ISS). After return to Earth, axenic cultures, defined and reactor communities of ureolytic bacteria, ammonia oxidizing archaea and bacteria, nitrite oxidizing bacteria, denitrifiers and anammox bacteria could all be reactivated. Space exposure generally yielded similar or even higher nitrogen conversion rates as terrestrial preservation at a similar temperature, while terrestrial storage at 4 degrees C mostly resulted in the highest rates. Refrigerated Space exposure is proposed as a strategy to maximize the reactivation potential. For the first time, the combined potential of ureolysis, nitritation, nitratation, denitrification (nitrate reducing activity) and anammox is demonstrated as key enabler for resource recovery in human Space exploration.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000444501200063 Publication Date 2018-09-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:153641 Serial 8309  
Permanent link to this record
 

 
Author Morad, V.; Stelmakh, A.; Svyrydenko, M.; Feld, L.G.; Boehme, S.C.; Aebli, M.; Affolter, J.; Kaul, C.J.; Schrenker, N.J.; Bals, S.; Sahin, Y.; Dirin, D.N.; Cherniukh, I.; Raino, G.; Baumketner, A.; Kovalenko, M.V. url  doi
openurl 
  Title Designer phospholipid capping ligands for soft metal halide nanocrystals Type A1 Journal article
  Year 2024 Publication Nature Abbreviated Journal  
  Volume 626 Issue Pages 542-548  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The success of colloidal semiconductor nanocrystals (NCs) in science and optoelectronics is inextricable from their surfaces. The functionalization of lead halide perovskite NCs1-5 poses a formidable challenge because of their structural lability, unlike the well-established covalent ligand capping of conventional semiconductor NCs6,7. We posited that the vast and facile molecular engineering of phospholipids as zwitterionic surfactants can deliver highly customized surface chemistries for metal halide NCs. Molecular dynamics simulations implied that ligand-NC surface affinity is primarily governed by the structure of the zwitterionic head group, particularly by the geometric fitness of the anionic and cationic moieties into the surface lattice sites, as corroborated by the nuclear magnetic resonance and Fourier-transform infrared spectroscopy data. Lattice-matched primary-ammonium phospholipids enhance the structural and colloidal integrity of hybrid organic-inorganic lead halide perovskites (FAPbBr3 and MAPbBr3 (FA, formamidinium; MA, methylammonium)) and lead-free metal halide NCs. The molecular structure of the organic ligand tail governs the long-term colloidal stability and compatibility with solvents of diverse polarity, from hydrocarbons to acetone and alcohols. These NCs exhibit photoluminescence quantum yield of more than 96% in solution and solids and minimal photoluminescence intermittency at the single particle level with an average ON fraction as high as 94%, as well as bright and high-purity (about 95%) single-photon emission. Phospholipids enhance the structural and colloidal integrity of hybrid organic-inorganic lead halide perovskites and lead-free metal halide nanocrystals, which then exhibit enhanced robustness and optical properties.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001176943100001 Publication Date 2023-12-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0028-0836; 1476-4687 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 64.8 Times cited Open Access  
  Notes Approved Most recent IF: 64.8; 2024 IF: 40.137  
  Call Number UA @ admin @ c:irua:204796 Serial 9144  
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