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	Author	Hugé, J.; Rochette, Aj.; de Béthune, S.; Parra Paitan, Cc.; Vanderhaegen, K.; Vandervelden, T.; Van Passel, S.; Vanhove, Mp.m.; Verbist, B.; Verheyen, D.; Waas, T.; Janssens, I.; Janssens de Bisthoven, L.
	Title	Ecosystem services assessment tools for African Biosphere Reserves: A review and user-informed classification			Type	A1 Journal Article
	Year	2020	Publication	Ecosystem Services	Abbreviated Journal	Ecosyst Serv
	Volume	42	Issue		Pages	101079
	Keywords	A1 Journal Article; Engineering Management (ENM) ;
	Abstract	While the concept of ecosystem services which links biodiversity to human wellbeing, is by now well-known, its translation into actual management decisions is still uneven. African Biosphere Reserves, which are to be living labs for sustainable development, embody the idea of synergies between people and nature. Gaining knowledge about the provision, the use and the trends of ecosystem services in these reserves is essential to ensure their global change-proof management. The diversity of rapidly evolving ecosystem services assessment tools requires a systematic and informed selection, in order to ensure that prospective tool users select the most adequate tool, aligned to their needs and context. Based on a Delphi survey of future tool users, and on a review of ecosystem services assessment tools, we propose guidance to users to select the most suited tool based on the context of African Biosphere Reserves, and on tool requirements regarding data input, necessary skills, outputs and types of ecosystem services addressed. The use of the Delphi survey and the focus on African Biosphere Reserves are new elements that contribute to the theory and practice of ecosystem services assessment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000522223700008	Publication Date	2020-03-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2212-0416	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.6	Times cited		Open Access
	Notes	The authors wish to thank all Delphi participants. The authors ac- knowledge the financial support of the UNESCO MAB Programme and the Belgian Science Policy, within the frame of the EVAMAB project; the Belgian Development Cooperation for its support to CEBioS; the KLIMOS Acropolis Research Platform funded by the Flemish Inter- University Council – University Development Cooperation VLIR UOS; the Global Minds Post-Doctoral Fellowship Program of the Vrije Universiteit Brussel and VLIR UOS. This manuscript is one of the out- puts of Work Package 1 of the EVAMAB Project (Economic valuation of ecosystem services in Biosphere Reserves: testing effective rapid as- sessment methods in selected African Biosphere Reserves).			Approved	Most recent IF: 7.6; 2020 IF: 4.072
	Call Number	ENM @ enm @c:irua:167256			Serial	6349
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	Author	Sharafi, L.; Zarafshani, K.; Keshavarz, M.; Azadi, H.; Van Passel, S.
	Title	Drought risk assessment: Towards drought early warning system and sustainable environment in western Iran			Type	A1 Journal Article
	Year	2020	Publication	Ecological Indicators	Abbreviated Journal	Ecological Indicators
	Volume	114	Issue		Pages	106276
	Keywords	A1 Journal Article; Drought; Early warning system; Risk management; Vulnerability; Environmental risk; Resilient farming; Engineering Management (ENM) ;
	Abstract	Prolonged drought is considered as a creeping natural hazard, which has created a financial burden and unsustainable environment in Iran. Moreover, the effect of drought phenomenon in rural areas is more extensive, causing significant challenges to the rural economy in general and agricultural production in particular. A common strategy to manage drought is based on crisis management (ex-ante). However, for effective drought management, risk management seems to be more in line with drought early warning systems. This quantitative study used risk assessment, which is the function of two elements such as hazard (SPI and SDI indices) and vulnerability (exposure, sensitivity, and adaptive capacity). This study aims to build the foundations for drought early warning systems in limited resource areas such as Kermanshah Township in the northwestern part of Iran. The population of this study comprised of wheat farmers in which 293 farmers were selected using multistage cluster sampling method. In the next step, the drought risk map for Kermanshah Township was developed, which revealed that the majority of villages are at intense environmental risk. The result of this study has implications for drought management practitioners. For example, the results can aid policymakers in the design of an early warning system in order to reduce risk and thus empower farmers toward resilient farming.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000559966500006	Publication Date	2020-04-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1470160X	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	ENM @ enm @c:irua:170071			Serial	6380
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	Author	Lindeboom, R.E.F.; De Paepe, J.; Vanoppen, M.; Alonso-Fariñas, B.; Coessens, W.; Alloul, A.; Christiaens, M.E.R.; Dotremont, C.; Beckers, H.; Lamaze, B.; Demey, D.; Clauwaert, P.; Verliefde, A.R.D.; Vlaeminck, S.E.
	Title	A five-stage treatment train for water recovery from urine and shower water for long-term human Space missions			Type	A1 Journal article
	Year	2020	Publication	Desalination	Abbreviated Journal	Desalination
	Volume	495	Issue		Pages	114634
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Long-term human Space missions will rely on regenerative life support as resupply of water, oxygen and food comes with constraints. The International Space Station (ISS) relies on an evaporation/condensation system to recover 74–85% of the water in urine, yet suffers from repetitive scaling and biofouling while employing hazardous chemicals. In this study, an alternative non-sanitary five-stage treatment train for one “astronaut” was integrated through a sophisticated monitoring and control system. This so-called Water Treatment Unit Breadboard (WTUB) successfully treated urine (1.2-L-d−1) with crystallisation, COD-removal, ammonification, nitrification and electrodialysis, before it was mixed with shower water (3.4-L-d−1). Subsequently, ceramic nanofiltration and single-pass flat-sheet RO were used. A four-months proof-of-concept period yielded: (i) chemical water quality meeting the hygienic standards of the European Space Agency, (ii) a 87-±-5% permeate recovery with an estimated theoretical primary energy requirement of 0.2-kWhp-L−1, (iii) reduced scaling potential without anti-scalant addition and (iv) and a significant biological reduction in biofouling potential resulted in stable but biofouling-limited RO permeability of 0.5 L-m−2-h−1-bar−1. Estimated mass breakeven dates and a comparison with the ISS Water Recovery System for a hypothetical Mars transit mission show that WTUB is a promising biological membrane-based alternative to heat-based systems for manned Space missions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000582172900007	Publication Date	2020-09-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0011-9164	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.9	Times cited		Open Access
	Notes				Approved	Most recent IF: 9.9; 2020 IF: 5.527
	Call Number	UA @ admin @ c:irua:171514			Serial	6523
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	Author	Mazzeo, P.P.; Canossa, S.; Carraro, C.; Pelagatti, P.; Bacchi, A.
	Title	Systematic coformer contribution to cocrystal stabilization: energy and packing trends			Type	A1 Journal article
	Year	2020	Publication	Crystengcomm	Abbreviated Journal	Crystengcomm
	Volume	22	Issue	43	Pages	7341-7349
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Polycyclic aromatic compounds such as acridine and phenazine are popular molecular partners used in cocrystal synthesis. The intermolecular interactions occurring between coformers and their molecular partners dominate the cocrystal packing energy, but coformer self-interactions might participate with a constant non-negligible contribution to the overall packing energy stabilization. Two new acridine-based cocrystals have been mechanochemically synthesized, then fully characterized<italic>via</italic>DSC and SCXRD analyses. A statistical analysis in the CSD has been performed to evaluate the recurrent π–π stacking orientation of polycyclic coformers in all deposited acridine-based cocrystals, then extended to phenazine-base analogs. Packing energy calculations were performed on a selected cocrystal subset to quantify the contribution of the π–π interaction to the overall stabilization energy.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000589506600017	Publication Date	2020-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1466-8033	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.1	Times cited		Open Access	OpenAccess
	Notes	European Cooperation in Science and Technology, CA18112 ; Ministero delle Politiche Agricole Alimentari e Forestali, PAC/Packaging Attivo Cristallino ;			Approved	Most recent IF: 3.1; 2020 IF: 3.474
	Call Number	EMAT @ emat @c:irua:174262			Serial	6661
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	Author	Canossa, S.; Graiff, C.; Crocco, D.; Predieri, G.
	Title	Water structures and packing efficiency in methylene blue cyanometallate salts			Type	A1 Journal article
	Year	2020	Publication	Crystals	Abbreviated Journal	Crystals
	Volume	10	Issue	7	Pages	558
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Crystal structure prediction is the holy grail of crystal engineering and is key to its ambition of driving the formation of solids based on the selection of their molecular constituents. However, this noble quest is hampered by the limited predictability of the incorporation of solvent molecules, first and foremost the ubiquitous water. In this context, we herein report the structure of four methylene blue cyanometallate phases, where anions with various shapes and charges influence the packing motif and lead to the formation of differently hydrated structures. Importantly, water molecules are observed to play various roles as isolated fillings, dimers, or an infinite network with up to 13 water molecules per repeating unit. Each crystal structure has been determined by single-crystal X-ray diffraction and evaluated with the aid of Hirshfeld surface analysis, focussing on the role of water molecules and the hierarchy of different classes of interactions in the overall supramolecular landscape of the crystals. Finally, the collected pieces of evidence are matched together to highlight the leading role of MB stacking and to derive an explanation for the observed hydration diversity based on the structural role of water molecules in the crystal architecture.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000554226900001	Publication Date	2020-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2073-4352	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.566	Times cited		Open Access	OpenAccess
	Notes	; The Elettra Synchrotron (CNR Trieste) is gratefully acknowledged for the beamtime allocated at the beamline XRD1 (proposal nr 20175216). S.C. acknowledges the Research Foundation Flanders (FWO) for supporting his research (grant nr. 12ZV120N). ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:171279			Serial	6653
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	Author	Tunca, B.; Lapauw, T.; Callaert, C.; Hadermann, J.; Delville, R.; Caspi, E.'ad N.; Dahlqvist, M.; Rosen, J.; Marshal, A.; Pradeep, K.G.; Schneider, J.M.; Vleugels, J.; Lambrinou, K.
	Title	Compatibility of Zr₂AlC MAX phase-based ceramics with oxygen-poor, static liquid lead-bismuth eutectic			Type	A1 Journal article
	Year	2020	Publication	Corrosion Science	Abbreviated Journal	Corros Sci
	Volume	171	Issue		Pages	108704-108719
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	This work investigates the compatibility of Zr2AlC MAX phase-based ceramics with liquid LBE, and proposes a mechanism to explain the observed local Zr2AlC/LBE interaction. The ceramics were exposed to oxygen-poor (C-O <= 2.2 x 10(-10) mass%), static liquid LBE at 500 degrees C for 1000 h. A new Zr-2(Al,Bi,Pb)C MAX phase solid solution formed in-situ in the LBE-affected Zr2AlC grains. Out-of-plane ordering was favorable in the new solid solution, whereby A-layers with high and low-Bi/Pb contents alternated in the crystal structure, in agreement with first-principles calculations. Bulk Zr-2(Al,Bi,Pb)C was synthesized by reactive hot pressing to study the crystal structure of the solid solution by neutron diffraction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000537624600005	Publication Date	2020-04-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0010-938x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.3	Times cited	3	Open Access	Not_Open_Access
	Notes	; B.T. acknowledges the financial support of the SCK CEN Academy for Nuclear Science and Technology (Belgium). This research was partly funded by the European Atomic Energy Community's (Euratom) Seventh Framework Programme FP7/ 2007-2013 under Grant Agreement No. 604862 (FP7 MatISSE), the MYRRHA project (SCK CEN, Belgium), as well as by the Euratom research and training programme 2014-2018 under Grant Agreement No. 740415 (H2020 IL TROVATORE). The performed research falls within the framework of the EERA (European Energy Research Alliance) Joint Programme on Nuclear Materials (JPNM). The authors gratefully acknowledge the Hercules Foundation for Project AKUL/1319 (CombiS(T)EM)) and the Knut and Alice Wallenberg (KAW) foundation. The calculations were carried out using supercomputer resources provided by the Swedish National Infrastructure for Computing (SNIC) at the High Performance Computing Center North (HPC2N) and the PDC Center for High Performance Computing. E.N.C. thanks Offir Ozeri for his help in NPD data acquiring. ;			Approved	Most recent IF: 8.3; 2020 IF: 5.245
	Call Number	UA @ admin @ c:irua:170157			Serial	6475
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	Author	Penders, A.; Konstantinovic, M.J.; Bosch, R.W.; Schryvers, D.
	Title	Crack initiation in tapered high Si stainless steel specimens : stress threshold analyses			Type	A1 Journal article
	Year	2020	Publication	Corrosion Engineering Science And Technology	Abbreviated Journal	Corros Eng Sci Techn
	Volume		Issue		Pages	1-8
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Tapered specimens were used for an accelerated test technique to study the crack initiation of high Si stainless steel by means of constant elongation rate tensile testing in a simulated pressurised water reactor environment. Detailed crack density distributions were obtained by applying an advanced crack detection algorithm on iteratively displaced scanning electron microscopy pictures featuring stress corrosion cracks along the specimen's gauge length. By means of finite-element analysis, prominent peaks in the crack density graphs are demonstrated to be related to stress relief and stress build-up during the crack initiation phase. Intrinsic scatter related to the crack detection suggests that stress corrosion cracking is independent of the strain-rate for strain-rates lower than 10(-6 )s(-1). Based on the extrapolation to constant load conditions, the critical threshold value for the duplex high Si stainless steel is estimated to be around 580 MPa.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000549651600001	Publication Date	2020-06-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1478-422x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.8	Times cited	1	Open Access	Not_Open_Access
	Notes	; We would like to acknowledge ENGIE Electrabel for the financial support of this work under the contract number BSUEZ5500. ;			Approved	Most recent IF: 1.8; 2020 IF: 0.879
	Call Number	UA @ admin @ c:irua:171292			Serial	6478
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	Author	Kara De Maeijer, P.; Craeye, B.; Snellings, R.; Kazemi-Kamyab, H.; Loots, M.; Janssens, K.; Nuyts, G.
	Title	Effect of ultra-fine fly ash on concrete performance and durability			Type	A1 Journal article
	Year	2020	Publication	Construction And Building Materials	Abbreviated Journal	Constr Build Mater
	Volume	263	Issue		Pages	120493-13
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Energy and Materials in Infrastructure and Buildings (EMIB)
	Abstract	In the present study ultra-fine fly ash as a novel by-product obtained by a dry and closed separation process was investigated as cement replacement in concrete. The impact of ultra-fine fly ash on material properties was investigated following an upscaling as an approach considering paste, mortar and concrete properties. Two types of cement, Portland cement (CEMI) and slag cement (CEMIII), two types of ultra-fly ashes, one with particle size d90< 9.3lm (FA1) and second with d90< 4.6lm (FA2) were used.At paste- and mortar- level, cement was replaced at 0%, 15%, 25%, 35% and 50% with FA1 and FA2. At concrete- level, cement was replaced at 0%, 15% and 25% with different ratios of FA1 and FA2. The results at paste- and mortar- level showed that an increased fineness of the fly ash (FA2) contributes to better workability of the mix. For CEMI, the compressive strength of concrete with FA2 at 25% cement replacement was already equal to the reference 0% replacement concrete at the age of 28 days. For CEMIII, the compressive strength of concrete mix with FA1 with 15% and FA2 with 25% cement replacements reached the reference concrete value at the age of 91 days. Regarding the durability, replacing cement with ultra-fine fly ash (FA2) had a positive influence on the resistivity, chloride migration coefficient and alkali-silica reaction (ASR), and a negative influence on the carbonation resistance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000582567100093	Publication Date	2020-10-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0950-0618	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 7.4; 2020 IF: 3.169
	Call Number	UA @ admin @ c:irua:171815			Serial	6498
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	Author	Conti, S.; Neilson, D.; Peeters, F.M.; Perali, A.
	Title	Transition metal dichalcogenides as strategy for high temperature electron-hole superfluidity			Type	A1 Journal article
	Year	2020	Publication	Condensed Matter	Abbreviated Journal
	Volume	5	Issue	1	Pages	22-12
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Condensation of spatially indirect excitons, with the electrons and holes confined in two separate layers, has recently been observed in two different double layer heterostructures. High transition temperatures were reported in a double Transition Metal Dichalcogenide (TMD) monolayer system. We briefly review electron-hole double layer systems that have been proposed as candidates for this interesting phenomenon. We investigate the double TMD system WSe2/hBN/MoSe2, using a mean-field approach that includes multiband effects due to the spin-orbit coupling and self-consistent screening of the electron-hole Coulomb interaction. We demonstrate that the transition temperature observed in the double TMD monolayers, which is remarkably high relative to the other systems, is the result of (i) the large electron and hole effective masses in TMDs, (ii) the large TMD band gaps, and (iii) the presence of multiple superfluid condensates in the TMD system. The net effect is that the superfluidity is strong across a wide range of densities, which leads to high transition temperatures that extend as high as TBKT=150 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000523711200017	Publication Date	2020-03-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2410-3896	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	13	Open Access
	Notes	; This work was partially supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl), the Methusalem Foundation and the FLAG-ERA project TRANS-2D-TMD. ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:168658			Serial	6636
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	Author	Ranjbar, S.; Shahmansouri, M.; Attri, P.; Bogaerts, A.
	Title	Effect of plasma-induced oxidative stress on the glycolysis pathway of Escherichia coli			Type	A1 Journal article
	Year	2020	Publication	Computers In Biology And Medicine	Abbreviated Journal	Comput Biol Med
	Volume	127	Issue		Pages	104064
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Antibiotic resistance is one of the world’s most urgent public health problems. Due to its antibacterial properties, cold atmospheric plasma (CAP) may serve as an alternative method to antibiotics. It is claimed that oxidative stress caused by CAP is the main reason of bacteria inactivation. In this work, we computationally investigated the effect of plasma-induced oxidation on various glycolysis metabolites, by monitoring the production of the biomass. We observed that in addition to the significant reduction in biomass production, the rate of some reactions has increased. These reactions produce anti-oxidant products, showing the bacterial defense mechanism to escape the oxidative damage. Nevertheless, the simulations show that the plasma-induced oxidation effect is much stronger than the defense mechanism, causing killing of the bacteria.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000603362700001	Publication Date	2020-11-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0010-4825	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.7	Times cited		Open Access
	Notes	Ministry of Science and Technology of Iran; Hercules Foundation; Flemish Government; EWI; S. R. acknowledges funding from the Ministry of Science and Technology of Iran. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the universitteit Antwerpen. We also would like to thank Dr. Charlotta Bengtson for her suggestions in writing this paper.			Approved	Most recent IF: 7.7; 2020 IF: 1.836
	Call Number	PLASMANT @ plasmant @c:irua:173860			Serial	6437
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	Author	Nakhaee, M.; Ketabi, S.A.; Peeters, F.M.
	Title	Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian			Type	A1 Journal article
	Year	2020	Publication	Computer Physics Communications	Abbreviated Journal	Comput Phys Commun
	Volume	254	Issue		Pages	107379-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000541251200030	Publication Date	2020-05-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0010-4655	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.3	Times cited	27	Open Access
	Notes	; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ;			Approved	Most recent IF: 6.3; 2020 IF: 3.936
	Call Number	UA @ admin @ c:irua:170149			Serial	6630
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	Author	Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y.
	Title	Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics			Type	A1 Journal article
	Year	2020	Publication	Computational Materials Science	Abbreviated Journal	Comp Mater Sci
	Volume	177	Issue		Pages	109581
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The limitation in time and length scale is a major issue of molecular dynamics (MD) simulation. Although several methods have been developed to extend the MD time scale, their performance usually deteriorates with increasing system size. Therefore, an acceleration method which is applicable to large systems is required to bridge the gap between the MD simulations and target phenomena. In this study, an accelerated MD method for large system is developed based on the collective variable-driven hyperdynamics (CVHD) method [K.M. Bal and E.C. Neyts, 2015]. The key idea is to run CVHD in parallel with rate control and accelerate multiple possible events simultaneously. Using this novel method, carbon diﬀusion in bcc-iron bicrystal with grain boundary is examined as an application for practical materials. Carbon atoms reaching at the grain boundary are trapped whereas carbon atoms in the bulk region diﬀuse randomly, and both dynamic regimes can be simultaneously accelerated with the parallel CVHD technique.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000519576300001	Publication Date	2020-02-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0927-0256	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited		Open Access
	Notes	JSPS, J22727 ; Japan Society for the Promotion of Science; This work was supported by Grant-in-Aid for Scientiﬁc Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). Data availability The data required to reproduce these ﬁndings are available from the corresponding authors upon reasonable request.			Approved	Most recent IF: 3.3; 2020 IF: 2.292
	Call Number	PLASMANT @ plasmant @c:irua:166773			Serial	6333
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	Author	Poma, G.; McGrath, T.J.; Christia, C.; Govindan, M.; Covaci, A.
	Title	Emerging halogenated flame retardants in the indoor environment			Type	A1 Journal article
	Year	2020	Publication	Comprehensive analytical chemistry	Abbreviated Journal
	Volume	88	Issue		Pages	107-140
	Keywords	A1 Journal article; Pharmacology. Therapy; Electron microscopy for materials research (EMAT); Toxicological Centre
	Abstract	Indoor environments are considered an important contributor to external human exposure to halogenated flame retardants (HFRs) due to the large amounts of chemicals currently incorporated in indoor equipment and the time humans spend every day in indoor environments. In this chapter, the presence and use of novel brominated flame retardants (NBFRs), dechlorane plus (DPs), chlorinated organophosphorus flame retardants (Cl-PFRs) and chlorinated paraffins (CPs) in indoor dust, air and consumer products collected from different indoor microenvironments (homes, public indoor spaces, and vehicles) are discussed. While data on the concentrations of HFRs in indoor dust and air are widely available, figures are still scarce for consumer products, such as textiles and foams, furnishings, flooring, electric and electronic products and building materials. This knowledge gaps still represents the biggest obstacle in linking eventual sources of contamination to the presence and chemical patterns in indoor dust and air.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2019-11-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-0-444-64339-1	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:168776			Serial	6505
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	Author	Kamminga, M.E.; Batuk, M.; Hadermann, J.; Clarke, S.J.
	Title	Misfit phase (BiSe)1.10NbSe2 as the origin of superconductivity in niobium-doped bismuth selenide			Type	A1 Journal article
	Year	2020	Publication	Communications Materials	Abbreviated Journal	Commun Mater
	Volume	1	Issue	1	Pages	82
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Topological superconductivity is of great contemporary interest and has been proposed in doped Bi<sub>2</sub>Se<sub>3</sub>, in which electron-donating atoms such as Cu, Sr or Nb have been intercalated into the Bi<sub>2</sub>Se<sub>3</sub>structure. For Nb<sub><italic>x</italic></sub>Bi<sub>2</sub>Se<sub>3</sub>, with<italic>T</italic><sub>c</sub> ~ 3 K, it is assumed in the literature that Nb is inserted in the van der Waals gap. However, in this work an alternative origin for the superconductivity in Nb-doped Bi<sub>2</sub>Se<sub>3</sub>is established. In contrast to previous reports, it is deduced that Nb intercalation in Bi<sub>2</sub>Se<sub>3</sub>does not take place. Instead, the superconducting behaviour in samples of nominal composition Nb<sub><italic>x</italic></sub>Bi<sub>2</sub>Se<sub>3</sub>results from the (BiSe)<sub>1.10</sub>NbSe<sub>2</sub>misfit phase that is present in the sample as an impurity phase for small<italic>x</italic>(0.01 ≤ <italic>x</italic> ≤ 0.10) and as a main phase for large<italic>x</italic>(<italic>x</italic> = 0.50). The structure of this misfit phase is studied in detail using a combination of X-ray diffraction and transmission electron microscopy techniques.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000610580800001	Publication Date	2020-11-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2662-4443	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes	M.E.K. was supported by the Netherlands Organisation for Scientific Research (NWO, grant code 019.181EN.003). We also acknowledge support from the EPSRC (EP/ R042594/1, EP/P018874/1, EP/M020517/1) and the Leverhulme Trust (RPG-2018-377). J.H. acknowledges support from the University of Antwerp through BOF Grant No. 31445. We thank DLS Ltd for beam time (EE18786), Dr Clare Murray for assistance on I11 and Dr Jon Wade from the Department of Earth Sciences, University of Oxford for performing the SEM measurements. We also thank Dr Michal Dušak and Dr Václav Petřiček for their advice concerning the use of the Jana2006 software.			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:176116			Serial	6705
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	Author	Jamshidi, O.; Asadi, A.; Kalantari, K.; Movahhed Moghaddam, S.; Dadrass Javan, F.; Azadi, H.; Van Passel, S.; Witlox, F.
	Title	Adaptive capacity of smallholder farmers toward climate change: evidence from Hamadan province in Iran			Type	A1 Journal Article
	Year	2020	Publication	Climate And Development	Abbreviated Journal	Clim Dev
	Volume		Issue		Pages	1-11
	Keywords	A1 Journal Article; Adaptive capacity; cross sectional survey; socio-economic variables; adaptation strategies; Hamadan province; Engineering Management (ENM) ;
	Abstract	The global climate is changing, and farmers must increase their adaptive capacity to avoid negative impacts. This study aimed to examine the adaptive capacity of farmers’ household to tolerate climate changes and identify factors affecting the climate in Hamadan province, Iran. The adaptive capacity was evaluated quantitatively by using 23 indicators and was categorized into high, moderate, low, and very low adaptive capacity. The study was based on a cross sectional survey and was conducted with a random sample of 280 household farmers distributed in five counties of Hamadan province in the west of the country whose climatic data revealed signs of climate change. The result showed that farmers’ negative perception toward climate change generally increases during dry seasons and decreases when the precipitation and water resources are more available. Regarding the available information, only 15% of farmers had a high level of adaptive capacity, while 10% of them were highly adapted, and 27.5% showed a very low level of adaptive capacity. Adaptive capacity in the current study was influenced by some socio-economic variables including total farm size, irrigated farm size, number of agricultural land plots, and perception and knowledge of climate change.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000509193400001	Publication Date	2020-01-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1756-5529	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.051	Times cited		Open Access
	Notes	The authors appreciate the comments of the anonymous reviewers and would like to thank them for their constructive feedback. Frank Witlox acknowledges funding received from the Estonian Research Council (PUT PRG306).			Approved	Most recent IF: NA
	Call Number	ENM @ enm @c:irua:166572			Serial	6378
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	Author	Anastasiou, I.; Van Velthoven, N.; Tomarelli, E.; Lombi, A.; Lanari, D.; Liu, P.; Bals, S.; De Vos, D.E.; Vaccaro, L.
	Title	C2-H arylation of indoles catalyzed by palladium-containing metal-organic-framework in γ-valerolactone			Type	A1 Journal article
	Year	2020	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	13	Issue	10	Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	An efficient and selective procedure was developed for the direct C2-H arylation of indoles using a Pd-loaded metal-organic framework (MOF) as a heterogeneous catalyst and the nontoxic biomass-derived solvent gamma-valerolactone (GVL) as a reaction medium. The developed method allows for excellent yields and C-2 selectivity to be achieved and tolerates various substituents on the indole scaffold. The established conditions ensure the stability of the catalyst as well as recoverability, reusability, and low metal leaching into the solution.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000520285700001	Publication Date	2020-02-15
	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	22	Open Access	Not_Open_Access
	Notes	; The research leading to these results has received funding from the NMBP-01-2016 Programme of the European Union's Horizon 2020 Framework Programme H2020/2014-2020/under grant agreement no [720996]. The Universit degli Studi di Perugia and MIUR are acknowledged for financial support to the project AMIS, through the program “Dipartimenti di Eccellenza -2018-2022”. The XAS experiments were performed on beamline BM26A at the European Synchrotron Radiation Facility (ESRF), Grenoble (France). We are grateful to D. Banerjee at the ESRF for providing assistance in using beamline BM26A. Niels Van Velthoven and Dirk E. De Vos also thank FWO for funding. ;			Approved	Most recent IF: 8.4; 2020 IF: 7.226
	Call Number	UA @ admin @ c:irua:167678			Serial	6465
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	Author	Kovács, A.; Billen, P.; Cornet, I.; Wijnants, M.; Neyts, E.C.
	Title	Modeling the physicochemical properties of natural deep eutectic solvents : a review			Type	A1 Journal article
	Year	2020	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	13	Issue	15	Pages	3789-3804
	Keywords	A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE)
	Abstract	Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000541499100001	Publication Date	2020-05-07
	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
	Notes				Approved	Most recent IF: 8.4; 2020 IF: 7.226
	Call Number	UA @ admin @ c:irua:168851			Serial	6770
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	Author	Bafekry, A.; Stampfl, C.; Shayesteh, S.F.
	Title	A first-principles study of C₃N nanostructures : control and engineering of the electronic and magnetic properties of nanosheets, tubes and ribbons			Type	A1 Journal article
	Year	2020	Publication	Chemphyschem	Abbreviated Journal	Chemphyschem
	Volume	21	Issue	2	Pages	164-174
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations we systematically investigate the atomic, electronic and magnetic properties of novel two-dimensional materials (2DM) with a stoichiometry C3N which has recently been synthesized. We investigate how the number of layers affect the electronic properties by considering monolayer, bilayer and trilayer structures, with different stacking of the layers. We find that a transition from semiconducting to metallic character occurs which could offer potential applications in future nanoelectronic devices. We also study the affect of width of C3N nanoribbons, as well as the radius and length of C3N nanotubes, on the atomic, electronic and magnetic properties. Our results show that these properties can be modified depending on these dimensions, and depend markedly on the nature of the edge states. Functionalization of the nanostructures by the adsorption of H adatoms is found induce metallic, half-metallic, semiconducting and ferromagnetic behavior, which offers an approach to tailor the properties, as can the application of strain. Our calculations give insight into this new family of C3N nanostructures, which reveal unusual electronic and magnetic properties, and may have great potential in applications such as sensors, electronics and optoelectronic at the nanoscale.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000503453100001	Publication Date	2019-11-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1439-4235	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.9	Times cited	27	Open Access
	Notes	; ;			Approved	Most recent IF: 2.9; 2020 IF: 3.075
	Call Number	UA @ admin @ c:irua:165045			Serial	6282
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	Author	Khan, S.U.; Trashin, S.A.; Korostei, Y.S.; Dubinina, T.V.; Tomilova, L.G.; Verbruggen, S.W.; De Wael, K.
	Title	Photoelectrochemistry for measuring the photocatalytic activity of soluble photosensitizers			Type	A1 Journal article
	Year	2020	Publication	ChemPhotoChem	Abbreviated Journal
	Volume	4	Issue	4	Pages	300-306
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	We introduce a rapid method to test the photocatalytic activity of singlet‐oxygen‐producing photosensitizers using a batch cell, a LED laser and a conventional potentiostat. The strategy is based on coupling of photo‐oxidation of hydroquinone and simultaneous electrochemical reduction of its oxidized form at a carbon electrode in an organic solvent (methanol). This scheme gives an immediate response and avoids complications related to long‐term experiments such as oxidative photo‐degradation of photosensitizers and singlet oxygen traps by reactive oxygen species (ROS). Among the tested compounds, a fluoro‐substituted subphthalocyanine showed the highest photocurrent and singlet oxygen quantum yield (ΦΔ) in comparison to phenoxy‐ and tert‐butyl‐substituted analogues, whereas the lowest photocurrents and yields were observed for aggregated and dimeric phthalocyanine complexes. The method is useful for fast screening of the photosensitizing activity and represents the first example of one‐pot coupling of electrochemical and photocatalytic reactions in organic media.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000520100400001	Publication Date	2020-01-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2367-0932	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	1	Open Access
	Notes	; We gratefully acknowledge the financial support by ERA.Net RUS Plus Plasmon Electrolight project (No. 18-53-76006 ERA) and RSF 17-13-01197. ;			Approved	Most recent IF: 3.7; 2020 IF: NA
	Call Number	UA @ admin @ c:irua:165912			Serial	5771
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	Author	Vandekerckhove, T.G.L.; Boon, N.; Vlaeminck, S.E.
	Title	Pioneering on single-sludge nitrification/denitrification at 50 °C			Type	A1 Journal article
	Year	2020	Publication	Chemosphere	Abbreviated Journal	Chemosphere
	Volume	252	Issue		Pages	126527-10
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Thermophilic nitrification has been proven in lab-scale bioreactors at 50 °C. The challenge is now to develop a solution for thermophilic nitrogen removal, integrating nitrification with denitrification and aerobic carbon removal. This pioneering study aimed at a single-sludge nitrification/denitrification process at 50 °C, through exposing nitrification in a step by step approach to anoxia and/or organics. Firstly, recurrent anoxia was tolerated by a nitrifying community during long-term membrane bioreactor (MBR) operation (85 days), with high ammonium oxidation efficiencies (>98%). Secondly, five organic carbon sources did not affect thermophilic ammonium and nitrite oxidation rates in three-day aerobic batch flask incubations. Moving to long-term tests with sequencing batch reactors (SBR) and MBR (>250 days), good nitrification performance was obtained at increasing COD/Ninfluent ratios (0, 0.5, 1, 2 and 3). Thirdly, combining nitrification, recurrent anoxia and presence of organic carbon resulted in a nitrogen removal efficiency of 92–100%, with a COD/Nremoved of 4.8 ± 0.6 and a nitrogen removal rate of 50 ± 14 mg N g−1 VSS d−1. Overall, this is the first proof of principle thermophilic nitrifiers can cope with redox fluctuations (aerobic/anoxic) and the aerobic or anoxic presence of organic carbon, can functionally co-exist with heterotrophs and that single-sludge nitrification/denitrification can be achieved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000534377000121	Publication Date	2020-03-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0045-6535; 1879-1298	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.8	Times cited		Open Access
	Notes	; The authors acknowledge (i) the Agency for Innovation by Science and Technology (IWT Flanders) [grant number SB-141205] for funding Tom G.L. Vandekerckhove, (ii) Wouter Peleman and Zoe Pesonen for practical support during their master thesis, (iii) Jolien De Paepe for assisting in the reactor operation, and (iv) Jo De Vrieze and Tim Lacoere for their help with qPCR and 16S rRNA gene amplicon sequencing. ;			Approved	Most recent IF: 8.8; 2020 IF: 4.208
	Call Number	UA @ admin @ c:irua:167324			Serial	6581
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	Author	Canossa, S.; Gonzalez-Nelson, A.; Shupletsov, L.; Carmen Martin, M.; Van der Veen, M.A.
	Title	Overcoming Crystallinity Limitations of Aluminium Metal-Organic Frameworks by Oxalic Acid Modulated Synthesis			Type	A1 Journal article
	Year	2020	Publication	Chemistry-A European Journal	Abbreviated Journal	Chem-Eur J
	Volume	26	Issue	16	Pages	3564-3570
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A modulated synthesis approach based on the chelating properties of oxalic acid (H2C2O4) is presented as a robust and versatile method to achieve highly crystalline Al‐based metal‐organic frameworks. A comparative study on this method and the already established modulation by hydrofluoric acid was conducted using MIL‐53 as test system. The superior performance of oxalic acid modulation in terms of crystallinity and absence of undesired impurities is explained by assessing the coordination modes of the two modulators and the structural features of the product. The validity of our approach was confirmed for a diverse set of Al‐MOFs, namely X‐MIL‐53 (X=OH, CH3O, Br, NO2), CAU‐10, MIL‐69, and Al(OH)ndc (ndc=1,4‐naphtalenedicarboxylate), highlighting the potential benefits of extending the use of this modulator to other coordination materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000517650300001	Publication Date	2020-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0947-6539	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.3	Times cited		Open Access	OpenAccess
	Notes	The Elettra Synchrotron facility (CNR Trieste, Basovizza, Italy) is acknowledged for granting beamtime at the single-crystal diffraction beamline XRD1 (Proposal ID 20185483) and the beamline staff is gratefully thanked for the precious assistance. This work was funded by the European Research Council (grant number 759 212) within the Horizon 2020 Framework Programme (H2020-EU.1.1). The work by A.G.-N. forms part of the research programme of DPI, NEWPOL project 731.015.506.			Approved	Most recent IF: 4.3; 2020 IF: 5.317
	Call Number	EMAT @ emat @c:irua:167706			Serial	6388
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	Author	Marchetti, A.; Saniz, R.; Krishnan, D.; Rabbachin, L.; Nuyts, G.; De Meyer, S.; Verbeeck, J.; Janssens, K.; Pelosi, C.; Lamoen, D.; Partoens, B.; De Wael, K.
	Title	Unraveling the Role of Lattice Substitutions on the Stabilization of the Intrinsically Unstable Pb₂Sb₂O₇Pyrochlore: Explaining the Lightfastness of Lead Pyroantimonate Artists’ Pigments			Type	A1 Journal article
	Year	2020	Publication	Chemistry Of Materials	Abbreviated Journal	Chem Mater
	Volume	32	Issue	7	Pages	2863-2873
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	The pyroantimonate pigments Naples yellow and lead tin antimonate yellow are recognized as some of the most stable synthetic yellow pigments in the history of art. However, this exceptional lightfastness is in contrast with experimental evidence suggesting that this class of mixed oxides is of semiconducting nature. In this study the electronic structure and light-induced behavior of the lead pyroantimonate pigments were determined by means of a combined multifaceted analytical and computational approach (photoelectrochemical measurements, UV-vis diffuse reflectance spectroscopy, STEM-EDS, STEM-HAADF, and density functional theory calculations). The results demonstrate both the semiconducting nature and the lightfastness of these pigments. Poor optical absorption and minority carrier mobility are the main properties responsible for the observed stability. In addition, novel fundamental insights into the role played by Na atoms in the stabilization of the otherwise intrinsically unstable Pb2Sb2O7 pyrochlore were obtained.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000526394000016	Publication Date	2020-04-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.6	Times cited	8	Open Access	OpenAccess
	Notes	Universiteit Antwerpen; Belgian Federal Science Policy Office;			Approved	Most recent IF: 8.6; 2020 IF: 9.466
	Call Number	EMAT @ emat @c:irua:168819			Serial	6363
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	Author	Jorgensen, M.; Shea, P.T.; Tomich, A.W.; Varley, J.B.; Bercx, M.; Lovera, S.; Cerny, R.; Zhou, W.; Udovic, T.J.; Lavallo, V.; Jensen, T.R.; Wood, B.C.; Stavila, V.
	Title	Understanding superionic conductivity in lithium and sodium salts of weakly coordinating closo-hexahalocarbaborate anions			Type	A1 Journal article
	Year	2020	Publication	Chemistry of materials	Abbreviated Journal
	Volume	32	Issue	4	Pages	1475-1487
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Solid-state ion conductors based on closo-polyborate anions combine high ionic conductivity with a rich array of tunable properties. Cation mobility in these systems is intimately related to the strength of the interaction with the neighboring anionic network and the energy for reorganizing the coordination polyhedra. Here, we explore such factors in solid electrolytes with two anions of the weakest coordinating ability, [HCB11H5Cl6](-) and [HCB11H5Br6](-), and a total of 11 polymorphs are identified for their lithium and sodium salts. Our approach combines ab initio molecular dynamics, synchrotron X-ray powder diffraction, differential scanning calorimetry, and AC impedance measurements to investigate their structures, phase-transition behavior, anion orientational mobilities, and ionic conductivities. We find that M(HCB11H5X6) (M = Li, Na, X = Cl, Br) compounds exhibit order-disorder polymorphic transitions between 203 and 305 degrees C and display Li and Na superionic conductivity in the disordered state. Through detailed analysis, we illustrate how cation disordering in these compounds originates from a competitive interplay among the lattice symmetry, the anion reorientational mobility, the geometric and electronic asymmetry of the anion, and the polarizability of the halogen atoms. These factors are compared to other closo-polyborate-based ion conductors to suggest guidelines for optimizing the cation-anion interaction for fast ion mobility. This study expands the known solid-state poly(carba)borate-based materials capable of liquid-like ionic conductivities, unravels the mechanisms responsible for fast ion transport, and provides insights into the development of practical superionic solid electrolytes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000517351300014	Publication Date	2020-01-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	5	Open Access	OpenAccess
	Notes	; The authors gratefully acknowledge support from the Hydrogen Materials-Advanced Research Consortium (HyMARC), established as part of the Energy Materials Network under the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, under Contract no. AC04-94AL85000. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under Contract no. DE-NA-0003525. A portion of this work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract no. ACS2-07NA27344. We also gratefully thank Kyoung Kweon for useful discussions. The views and opinions of the authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. Neither the United States Government nor any agency thereof nor any of their employees, makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. The Danish council for independent research, technology and production, HyNanoBorN (4181-00462) and SOS-MagBat (9041-00226B) and NordForsk, The Nordic Neutron Science Program, project FunHy (81942), and the Carlsberg Foundation are acknowledged for funding. Affiliation with the Center for Integrated Materials Research (iMAT) at Aarhus University is gratefully acknowledged. V.L. acknowledges the NSF for partial support of this project (DMR-1508537). The authors would like to thank the Swiss-Norwegian beamlines (BM01) at the ESRF, Grenoble, for the help with the data collection, DESY for access to Petra III, at beamline P02.1, and Diamond for access to beamline I11. ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:167754			Serial	6645
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	Author	Imran, M.; Ramade, J.; Di Stasio, F.; De Franco, M.; Buha, J.; Van Aert, S.; Goldoni, L.; Lauciello, S.; Prato, M.; Infante, I.; Bals, S.; Manna, L.
	Title	Alloy CsCd_xPb_1–xBr₃Perovskite Nanocrystals: The Role of Surface Passivation in Preserving Composition and Blue Emission			Type	A1 Journal article
	Year	2020	Publication	Chemistry Of Materials	Abbreviated Journal	Chem Mater
	Volume	32	Issue		Pages	acs.chemmater.0c03825
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Various strategies have been proposed to engineer the band gap of metal halide perovskite nanocrystals (NCs) while preserving their structure and composition and thus ensuring spectral stability of the emission color. An aspect that has only been marginally investigated is how the type of surface passivation influences the structural/color stability of AMX3 perovskite NCs composed of two different M2+ cations. Here, we report the synthesis of blue-emitting Cs-oleate capped CsCdxPb1–xBr3 NCs, which exhibit a cubic perovskite phase containing Cd-rich domains of Ruddlesden–Popper phases (RP phases). The RP domains spontaneously transform into pure orthorhombic perovskite ones upon NC aging, and the emission color of the NCs shifts from blue to green over days. On the other hand, postsynthesis ligand exchange with various Cs-carboxylate or ammonium bromide salts, right after NC synthesis, provides monocrystalline NCs with cubic phase, highlighting the metastability of RP domains. When NCs are treated with Cs-carboxylates (including Cs-oleate), most of the Cd2+ ions are expelled from NCs upon aging, and the NCs phase evolves from cubic to orthorhombic and their emission color changes from blue to green. Instead, when NCs are coated with ammonium bromides, the loss of Cd2+ ions is suppressed and the NCs tend to retain their blue emission (both in colloidal dispersions and in electroluminescent devices), as well as their cubic phase, over time. The improved compositional and structural stability in the latter cases is ascribed to the saturation of surface vacancies, which may act as channels for the expulsion of Cd2+ ions from NCs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000603288800034	Publication Date	2020-12-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.6	Times cited	44	Open Access	OpenAccess
	Notes	European Commission; Fonds Wetenschappelijk Onderzoek, G.0267.18N ; H2020 European Research Council, 770887 815128 851794 ; We acknowledge funding from the FLAG-ERA JTC2019 project PeroGas. S.B., and S.V.A. acknowledges funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grants #815128REALNANO and #770887PICOMETRICS) and from the Research Foundation Flanders (FWO, Belgium) through project funding G.0267.18N. F.D.S. acknowledges the funding from ERC starting grant NANOLED (851794). The computational work was carried out on the Dutch National e-infrastructure with the support of the SURF Cooperative; sygma			Approved	Most recent IF: 8.6; 2020 IF: 9.466
	Call Number	EMAT @ emat @c:irua:174004			Serial	6659
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	Author	Zhou, R.; Zhou, R.; Xian, Y.; Fang, Z.; Lu, X.; Bazaka, K.; Bogaerts, A.; Ostrikov, K.(K.)
	Title	Plasma-enabled catalyst-free conversion of ethanol to hydrogen gas and carbon dots near room temperature			Type	A1 Journal article
	Year	2020	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	382	Issue	382	Pages	122745
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Selective conversion of bio-renewable ethanol under mild conditions especially at room temperature remains a major challenge for sustainable production of hydrogen and valuable carbon-based materials. In this study, adaptive non-thermal plasma is applied to deliver pulsed energy to rapidly and selectively reform ethanol in the absence of a catalyst. Importantly, the carbon atoms in ethanol that would otherwise be released into the environment in the form of CO or CO2 are effectively captured in the form of carbon dots (CDs). Three modes of non-thermal spark plasma discharges, i.e. single spark mode (SSM), multiple spark mode (MSM) and gliding spark mode (GSM), provide additional flexibility in ethanol reforming by controlling the processes of energy transfer and distribution, thereby affecting the flow rate, gas content, and energy consumption in H-2 production. A favourable combination of low temperature (< 40 degrees C), attractive conversion rate (gas flow rate of similar to 120 mL/min), high hydrogen yield (H-2 content > 90%), low energy consumption (similar to 0.96 kWh/m(3) H-2) and the effective generation of photoluminescent CDs (which are applicable for bioimaging or biolabelling) in the MSM indicate that the proposed strategy may offer a new carbon-negative avenue for comprehensive utilization of alcohols and mitigating the increasingly severe energy and environmental issues.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000503381200200	Publication Date	2019-09-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.1	Times cited	20	Open Access
	Notes	; ;			Approved	Most recent IF: 15.1; 2020 IF: 6.216
	Call Number	UA @ admin @ c:irua:165648			Serial	6318
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	Author	Andersen, Ja.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad.
	Title	Plasma-catalytic dry reforming of methane: Screening of catalytic materials in a coaxial packed-bed DBD reactor			Type	A1 Journal article
	Year	2020	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	397	Issue		Pages	125519
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The combination of catalysis with non-thermal plasma is a promising alternative to thermal catalysis. A dielectric-barrier discharge reactor was used to study plasma-catalytic dry reforming of methane at ambient pressure and temperature and a ﬁxed plasma power of 45 W. The eﬀect of diﬀerent catalytic packing materials was evaluated in terms of conversion, product selectivity, and energy eﬃciency. The conversion of CO2 (~22%) and CH4 (~33%) were found to be similar in plasma-only and when introducing packing materials in plasma. The main reason is the shorter residence time of the gas due to packing geometry, when compared at identical ﬂow rates. H2, CO, C2-C4 hydrocarbons, and oxygenates were identiﬁed in the product gas. High selectivity towards H2 and CO were found for all catalysts and plasma-only, with a H2/CO molar ratio of ~0.9. The lowest syngas selectivity was obtained with Cu/Al2O3 (~66%), which instead, had the highest alcohol selectivity (~3.6%).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000542296100011	Publication Date	2020-05-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.1	Times cited		Open Access
	Notes	Department of Chemical and Biochemical Engineering, Technical University of Denmark; We thank Haldor Topsoe A/S for providing all the catalytic materials used and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding this project.			Approved	Most recent IF: 15.1; 2020 IF: 6.216
	Call Number	PLASMANT @ plasmant @c:irua:170613			Serial	6406
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	Author	Ma, Z.; Perreault, P.; Pelegrin, D.C.; Boffito, D.C.; Patience, G.S.
	Title	Thermodynamically unconstrained forced concentration cycling of methane catalytic partial oxidation over CeO₂FeCralloy catalysts			Type	A1 Journal article
	Year	2020	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	380	Issue		Pages	122470-11
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Converting waste associated natural gas from oil fields is uneconomic with current gas-to-liquid technology. Micro Gas-to-Liquids technology ( GtL) combines process intensification and numbering up economics to reduce capital costs to convert flared and vented natural gas to value-added synthetic fuel: Milli-second contact times in the catalytic partial oxidation of methane (CPOX) integrated with a tandem Fischer-Tropsch (FT) step meets the economic constraints together with remote process control. FeCralloy knitted fibres with high thermal conductivity and low pressure drop, resist thermal and mechanical stresses in the high pressure CPOX step. The FeCralloy catalysts are free of pre-reduction treatments. We deposited Pt and/or CeO2 over the fibre surface via solution combustion synthesis. Methane conversion was higher at ambient pressure compared to 2 MPa while the Pt/CeO2 FeCralloy was relatively inert from 0.1 MPa to 2 MPa. However, both catalysts demonstrated high activity in quasi-chemical looping partial oxidation of methane: during the reduction step while feeding methane, an on-line mass spectrometer only detected H2 while in the oxidation step it detected predominantly CO. Kinetic modeling of the oxidation-reduction cycles suggests that the reaction follows a direct mechanism to produce CO and H2 rather than an indirect mechanism that first produces CO2 and H2O followed by reforming.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2019-08-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record
	Impact Factor	15.1	Times cited		Open Access
	Notes				Approved	Most recent IF: 15.1; 2020 IF: 6.216
	Call Number	UA @ admin @ c:irua:162119			Serial	8665
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	Author	Bigiani, L.; Gasparotto, A.; Maccato, C.; Sada, C.; Verbeeck, J.; Andreu, T.; Morante, J.R.; Barreca, D.
	Title	Dual improvement of beta-MnO₂ oxygen evolution electrocatalysts via combined substrate control and surface engineering			Type	A1 Journal article
	Year	2020	Publication	Chemcatchem	Abbreviated Journal	Chemcatchem
	Volume		Issue		Pages	1-10
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The development of catalysts with high intrinsic activity towards the oxygen evolution reaction (OER) plays a critical role in sustainable energy conversion and storage. Herein, we report on the development of efficient (photo)electrocatalysts based on functionalized MnO(2)systems. Specifically,beta-MnO(2)nanostructures grown by plasma enhanced-chemical vapor deposition on fluorine-doped tin oxide (FTO) or Ni foams were decorated with Co(3)O(4)or Fe(2)O(3)nanoparticles by radio frequency sputtering. Upon functionalization, FTO-supported materials yielded a performance increase with respect to bare MnO2, with current densities at 1.65 Vvs. the reversible hydrogen electrode (RHE) up to 3.0 and 3.5 mA/cm(2)in the dark and under simulated sunlight, respectively. On the other hand, the use of highly porous and conductive Ni foam substrates enabled to maximize cooperative interfacial effects between catalyst components. The best performing Fe2O3/MnO(2)system provided a current density of 17.9 mA/cm(2)at 1.65 Vvs. RHE, an overpotential as low as 390 mV, and a Tafel slope of 69 mV/decade under dark conditions, comparing favorably with IrO(2)and RuO(2)benchmarks. Overall, the control of beta-MnO2/substrate interactions and the simultaneous surface property engineering pave the way to an efficient energy generation from abundant natural resources.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000571229000001	Publication Date	2020-09-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1867-3880; 1867-3899	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.5	Times cited	5	Open Access	Not_Open_Access
	Notes	; This work has been financially supported by Padova University DOR 2017-2019, P-DiSC #03BIRD2016-UNIPD and #03BIRD2018-UNIPD projects. A.G. acknowledges AMGA Foundation and INSTM Consortium. J.V. gratefully acknowledges funding from the GOA project “Solarpaint” of the University of Antwerp and the European Union's Horizon 2020 research and innovation programme under grant agreement No 823717-ESTEEM3. ; esteem3TA; esteem3reported			Approved	Most recent IF: 4.5; 2020 IF: 4.803
	Call Number	UA @ admin @ c:irua:171949			Serial	6493
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	Author	Liu, J.-W.; Wu, S.-M.; Wang, L.-Y.; Tian, G.; Qin, Y.; Wu, J.-X.; Zhao, X.-F.; Zhang, Y.-X.; Chang, G.-G.; Wu, L.; Zhang, Y.-X.; Li, Z.-F.; Guo, C.-Y.; Janiak, C.; Lenaerts, S.; Yang, X.-Y.
	Title	Pd/Lewis acid synergy in macroporous Pd@Na-ZSM-5 for enhancing selective conversion of biomass			Type	A1 Journal article
	Year	2020	Publication	Chemcatchem	Abbreviated Journal	Chemcatchem
	Volume		Issue		Pages	1-6
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Pd nanometal particles encapsulated in macroporous Na-ZSM-5 with only Lewis acid sites have been successfully synthesized by a steam-thermal approach. The synergistic effect of Pd and Lewis acid sites have been investigated for significant enhancement of the catalytic selectivity towards furfural alcohol in furfural hydroconversion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000554645800001	Publication Date	2020-07-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1867-3880; 1867-3899	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.5	Times cited	1	Open Access
	Notes	; We acknowledge a joint DFG-NSFC project (DFG JA466/39-1, NSFC grant 51861135313). This work was also supported by National Key R&D Program of China (2017YFC1103800), NSFC (U1662134, 21711530705), Jilin Province Science and Technology Development Plan (20180101208JC), HPNSF (2016CFA033), FRFCU (19lgzd16) and ISTCP (2015DFE52870). ;			Approved	Most recent IF: 4.5; 2020 IF: 4.803
	Call Number	UA @ admin @ c:irua:171178			Serial	6579
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	Author	Bengtson, C.; Bogaerts, A.
	Title	On the Anti-Cancer Effect of Cold Atmospheric Plasma and the Possible Role of Catalase-Dependent Apoptotic Pathways			Type	A1 Journal article
	Year	2020	Publication	Cells	Abbreviated Journal	Cells
	Volume	9	Issue	10	Pages	2330
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Cold atmospheric plasma (CAP) is a promising new agent for (selective) cancer treatment, but the underlying cause of the anti-cancer effect of CAP is not well understood yet. Among different theories and observations, one theory in particular has been postulated in great detail and consists of a very complex network of reactions that are claimed to account for the anti-cancer effect of CAP. Here, the key concept is a reactivation of two specific apoptotic cell signaling pathways through catalase inactivation caused by CAP. Thus, it is postulated that the anti-cancer effect of CAP is due to its ability to inactivate catalase, either directly or indirectly. A theoretical investigation of the proposed theory, especially the role of catalase inactivation, can contribute to the understanding of the underlying cause of the anti-cancer effect of CAP. In the present study, we develop a mathematical model to analyze the proposed catalase-dependent anti-cancer effect of CAP. Our results show that a catalase-dependent reactivation of the two apoptotic pathways of interest is unlikely to contribute to the observed anti-cancer effect of CAP. Thus, we believe that other theories of the underlying cause should be considered and evaluated to gain knowledge about the principles of CAP-induced cancer cell death.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000584186700001	Publication Date	2020-10-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2073-4409	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:173632			Serial	6429
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