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	Author	Shaw, P.; Kumar, N.; Mumtaz, S.; Lim, J.S.; Jang, J.H.; Kim, D.; Sahu, B.D.; Bogaerts, A.; Choi, E.H.
	Title	Evaluation of non-thermal effect of microwave radiation and its mode of action in bacterial cell inactivation			Type	A1 Journal Article
	Year	2021	Publication	Scientific Reports	Abbreviated Journal	Sci Rep-Uk
	Volume	11	Issue	1	Pages	14003
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	A growing body of literature has recognized the non-thermal effect of pulsed microwave radiation (PMR) on bacterial systems. However, its mode of action in deactivating bacteria has not yet been extensively investigated. Nevertheless, it is highly important to advance the applications of PMR from simple to complex biological systems. In this study, we first optimized the conditions of the PMR device and we assessed the results by simulations, using ANSYS HFSS (High Frequency Structure Simulator) and a 3D particle-in-cell code for the electron behavior, to provide a better overview of the bacterial cell exposure to microwave radiation. To determine the sensitivity of PMR,<italic>Escherichia coli</italic> and<italic>Staphylococcus aureus</italic>cultures were exposed to PMR (pulse duration: 60 ns, peak frequency: 3.5 GHz) with power density of 17 kW/cm<sup>2</sup>at the free space of sample position, which would induce electric field of 8.0 kV/cm inside the PBS solution of falcon tube in this experiment at 25 °C. At various discharges (D) of microwaves, the colony forming unit curves were analyzed. The highest ratios of viable count reductions were observed when the doses were increased from 20D to 80D, which resulted in an approximate 6 log reduction in <italic>E. coli</italic>and 4 log reduction in<italic>S. aureus.</italic>Moreover, scanning electron microscopy also revealed surface damage in both bacterial strains after PMR exposure. The bacterial inactivation was attributed to the deactivation of oxidation-regulating genes and DNA damage.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000674547300011	Publication Date	2021-07-07
	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	4.259	Times cited		Open Access	OpenAccess
	Notes	Department of Biotechnology, Ministry of Science and Technology, India, D.O.NO.BT/HRD/35/02/2006 ; National Research Foundation of Korea, NRF-2016K1A4A3914113 ; This research was supported by the National Research Foundation (NRF) of Korea, funded by the Korean government (MSIT) under the Grant Number NRF-2016K1A4A3914113, and in part by Kwangwoon University, Seoul, Korea, 2021. We also gratefully acknowledge the financial support obtained from Department of Biotechnology (DBT) Ramalingaswami Re-entry Fellowship, India, Grant Number D.O.NO.BT/HRD/35/02/2006.			Approved	Most recent IF: 4.259
	Call Number	PLASMANT @ plasmant @c:irua:179844			Serial	6800
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	Author	Leinders, G.; Baldinozzi, G.; Ritter, C.; Saniz, R.; Arts, I.; Lamoen, D.; Verwerft, M.
	Title	Charge Localization and Magnetic Correlations in the Refined Structure of U₃O₇			Type	A1 Journal article
	Year	2021	Publication	Inorganic Chemistry	Abbreviated Journal	Inorg Chem
	Volume	60	Issue	14	Pages	10550-10564
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Atomic arrangements in the mixed-valence oxide U3O7 are refined from high-resolution neutron scattering data. The crystallographic model describes a long-range structural order in a U60O140 primitive cell (space group P42/n) containing distorted cuboctahedral oxygen clusters. By combining experimental data and electronic structure calculations accounting for spin–orbit interactions, we provide robust evidence of an interplay between charge localization and the magnetic moments carried by the uranium atoms. The calculations predict U3O7 to be a semiconducting solid with a band gap of close to 0.32 eV, and a more pronounced charge-transfer insulator behavior as compared to the well-known Mott insulator UO2. Most uranium ions (56 out of 60) occur in 9-fold and 10-fold coordinated environments, surrounding the oxygen clusters, and have a tetravalent (24 out of 60) or pentavalent (32 out of 60) state. The remaining uranium ions (4 out of 60) are not contiguous to the oxygen cuboctahedra and have a very compact, 8-fold coordinated environment with two short (2 × 1.93(3) Å) “oxo-type” bonds. The higher Hirshfeld charge and the diamagnetic character point to a hexavalent state for these four uranium ions. Hence, the valence state distribution corresponds to 24/60 × U(IV) + 32/60 U(V) + 4/60 U(VI). The tetravalent and pentavalent uranium ions are predicted to carry noncollinear magnetic moments (with amplitudes of 1.6 and 0.8 μB, respectively), resulting in canted ferromagnetic order in characteristic layers within the overall fluorite-related structure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000675430900049	Publication Date	2021-07-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited		Open Access	OpenAccess
	Notes	Financial support for this research was partly provided by the Energy Transition Fund of the Belgian FPS Economy (Project SF-CORMOD – Spent Fuel CORrosion MODeling). This work was performed in part using HPC resources from GENCI-IDRIS (Grants 2020-101450 and 2020-101601), and in part by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. GL thanks E. Suard and C. Schreinemachers for assistance during the neutron scattering experiments at the ILL. GB acknowledges V. Petříček for suggestions on using JANA2006.			Approved	Most recent IF: 4.857
	Call Number	EMAT @ emat @c:irua:179907			Serial	6801
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	Author	Oliveira, M.C.; Yusupov, M.; Cordeiro, R.M.; Bogaerts, A.
	Title	Unraveling the permeation of reactive species across nitrated membranes by computer simulations			Type	A1 Journal Article;Reactive oxygen and nitrogen species
	Year	2021	Publication	Computers In Biology And Medicine	Abbreviated Journal	Comput Biol Med
	Volume	136	Issue		Pages	104768
	Keywords	A1 Journal Article;Reactive oxygen and nitrogen species; Nitro-oxidative stress; Molecular dynamics simulations; Nitrated membranes; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Reactive oxygen and nitrogen species (RONS) are involved in many biochemical processes, including nitrooxidative stress that causes cancer cell death, observed in cancer therapies such as photodynamic therapy and cold atmospheric plasma. However, their mechanisms of action and selectivity still remain elusive due to the complexity of biological cells. For example, it is not well known how RONS generated by cancer therapies permeate the cell membrane to cause nitro-oxidative damage. There are many studies dedicated to the permeation of RONS across native and oxidized membranes, but not across nitrated membranes, another lipid product also generated during nitro-oxidative stress. Herein, we performed molecular dynamics (MD) simulations to calculate the free energy barrier of RONS permeation across nitrated membranes. Our results show that hydrophilic RONS, such as hydroperoxyl radical (HO2) and peroxynitrous acid (ONOOH), have relatively low barriers compared to hydrogen peroxide (H2O2) and hydroxyl radical (HO), and are more prone to permeate the membrane than for the native or peroxidized membranes, and similar to aldehyde-oxidized membranes. Hydrophobic RONS like molecular oxygen (O2), nitrogen dioxide (NO2) and nitric oxide (NO) even have insignificant barriers for permeation. Compared to native and peroxidized membranes, nitrated membranes are more permeable, suggesting that we must not only consider oxidized membranes during nitro-oxidative stress, but also nitrated membranes, and their role in cancer therapies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000696938800003	Publication Date	2021-08-17
	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	1.836	Times cited		Open Access	OpenAccess
	Notes	We thank University of Antwerp and Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted and for providing the computational resources needed for completion of this work. M. Yusupov acknowledges the Flanders Research Foundation (grant 1200219N) for financial support.			Approved	Most recent IF: 1.836
	Call Number	PLASMANT @ plasmant @c:irua:181082			Serial	6807
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	Author	Bal, K.M.; Neyts, E.C.
	Title	Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption			Type	A1 Journal Article;plasma catalysis
	Year	2021	Publication	Journal Of Physics D-Applied Physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	54	Issue	39	Pages	394004
	Keywords	A1 Journal Article;plasma catalysis; vibrational nonequilibrium; dissociative chemisorption; free energy barriers; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed that vibrationally excited molecules are important in plasma catalysis because their presence lowers the apparent activation energy of dissociative chemisorption reactions and thus increases the conversion rate. A detailed atomic-level understanding of vibrationally stimulated catalytic reactions in the context of plasma catalysis is however lacking. Here, we couple a recently developed statistical model of a plasma-induced vibrational nonequilibrium to molecular dynamics simulations, enhanced sampling methods, and machine learning techniques. We quantify the impact of a vibrational nonequilibrium on the dissociative chemisorption barrier of H2 and CH4 on nickel catalysts over a wide range of vibrational temperatures. We investigate the effect of surface structure and compare the role of different vibrational modes of methane in the dissociation process. For low vibrational temperatures, very high vibrational efficacies are found, and energy in bend vibrations appears to dominate the dissociation of methane. The relative impact of vibrational nonequilibrium is much higher on terrace sites than on surface steps. We then show how our simulations can help to interpret recent experimental results, and suggest new paths to a better understanding of plasma catalysis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000674464100001	Publication Date	2021-09-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited		Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, 12ZI420N ; K M B was funded as a junior postdoctoral fellow of the FWO (Research Foundation—Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. HLDA calculations were performed with a script provided by G Piccini.			Approved	Most recent IF: 2.588
	Call Number	PLASMANT @ plasmant @c:irua:179830			Serial	6808
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	Author	Pietanza, L.D.; Guaitella, O.; Aquilanti, V.; Armenise, I.; Bogaerts, A.; Capitelli, M.; Colonna, G.; Guerra, V.; Engeln, R.; Kustova, E.; Lombardi, A.; Palazzetti, F.; Silva, T.
	Title	Advances in non-equilibrium $$\hbox {CO}_2$$ plasma kinetics: a theoretical and experimental review			Type	A1 Journal Article
	Year	2021	Publication	European Physical Journal D	Abbreviated Journal	Eur Phys J D
	Volume	75	Issue	9	Pages	237
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Numerous applications have required the study of CO2 plasmas since the 1960s, from CO2 lasers to spacecraft heat shields. However, in recent years, intense research activities on the subject have restarted because of environmental problems associated with CO2 emissions. The present review provides a synthesis of the current state of knowledge on the physical chemistry of cold CO2 plasmas. In particular, the diﬀerent modeling approaches implemented to address speciﬁc aspects of CO2 plasmas are presented. Throughout the paper, the importance of conducting joint experimental, theoretical and modeling studies to elucidate the complex couplings at play in CO2 plasmas is emphasized. Therefore, the experimental data that are likely to bring relevant constraints to the diﬀerent modeling approaches are ﬁrst reviewed. Second, the calculation of some key elementary processes obtained with semi-empirical, classical and quantum methods is presented. In order to describe the electron kinetics, the latest coherent sets of cross section satisfying the constraints of “electron swarm” analyses are introduced, and the need for self-consistent calculations for determining accurate electron energy distribution function (EEDF) is evidenced. The main ﬁndings of the latest zero-dimensional (0D) global models about the complex chemistry of CO2 and its dissociation products in diﬀerent plasma discharges are then given, and full state-to-state (STS) models of only the vibrational-dissociation kinetics developed for studies of spacecraft shields are described. Finally, two important points for all applications using CO2 containing plasma are discussed: the role of surfaces in contact with the plasma, and the need for 2D/3D models to capture the main features of complex reactor geometries including eﬀects induced by ﬂuid dynamics on the plasma properties. In addition to bringing together the latest advances in the description of CO2 non-equilibrium plasmas, the results presented here also highlight the fundamental data that are still missing and the possible routes that still need to be investigated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000692394800001	Publication Date	2021-09-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1434-6060	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.288	Times cited		Open Access	OpenAccess
	Notes	Russian Science Foundation, project 19-11-00041 ; Marie Skłodowska-Curie Actions, grant agreement 813393 grant agreement 813393 ; H2020 Marie Skłodowska-Curie Actions, grant agreement 813393 grant agreement 813393 ; Fundação para a Ciência e a Tecnologia, UIDB/50010/2020 and UIDP/50010/2020 UIDB/50010/2020 and UIDP/50010/2020 ; Università degli Studi di Perugia, AMIS project (Dipartimenti di Eccellenza-2018-2022) Dipartimento di Chimica, Biologia e Biotecnologie (Fondo Ricerca di Base 2019 program)) ; agenzia spaziale italiana, ASI N. 2019-3-U.0 ; The work of Kustova is supported by the Russian Science Foundation, project 19-11-00041. The work of Guerra, Bogaerts, Engeln and Guaitella has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie SklodowskaCurie grant agreement No 813393, Guerra and Silva were partially funded by the Portuguese FCT – Fundação para			Approved	Most recent IF: 1.288
	Call Number	PLASMANT @ plasmant @c:irua:181081			Serial	6809
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	Author	De wael, A.; De Backer, A.; Lobato, I.; Van Aert, S.
	Title	Modelling ADF STEM images using elliptical Gaussian peaks and its effects on the quantification of structure parameters in the presence of sample tilt			Type	A1 Journal article
	Year	2021	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume		Issue		Pages	113391
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A small sample tilt away from a main zone axis orientation results in an elongation of the atomic columns in ADF STEM images. An often posed research question is therefore whether the ADF STEM image intensities of tilted nanomaterials should be quantified using a parametric imaging model consisting of elliptical rather than the currently used symmetrical peaks. To this purpose, simulated ADF STEM images corresponding to different amounts of sample tilt are studied using a parametric imaging model that consists of superimposed 2D elliptical Gaussian peaks on the one hand and symmetrical Gaussian peaks on the other hand. We investigate the quantification of structural parameters such as atomic column positions and scattering cross sections using both parametric imaging models. In this manner, we quantitatively study what can be gained from this elliptical model for quantitative ADF STEM, despite the increased parameter space and computational effort. Although a qualitative improvement can be achieved, no significant quantitative improvement in the estimated structure parameters is achieved by the elliptical model as compared to the symmetrical model. The decrease in scattering cross sections with increasing sample tilt is even identical for both types of parametric imaging models. This impedes direct comparison with zone axis image simulations. Nonetheless, we demonstrate how reliable atom-counting can still be achieved in the presence of small sample tilt.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000704334200001	Publication Date	2021-09-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited		Open Access	OpenAccess
	Notes	This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 770887 and No. 823717 ESTEEM3). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through grants to A.D.w. and A.D.B. and projects G.0502.18N, G.0267.18N, and EOS 30489208. S.V.A. acknowledges TOP BOF funding from the University of Antwerp.; esteem3JRA; esteem3reported			Approved	Most recent IF: 2.843
	Call Number	EMAT @ emat @c:irua:181462			Serial	6810
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	Author	Engelmann, Y.; van ’t Veer, K.; Gorbanev, Y.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A.
	Title	Plasma Catalysis for Ammonia Synthesis: A Microkinetic Modeling Study on the Contributions of Eley–Rideal Reactions			Type	A1 Journal Article;Plasma catalysis
	Year	2021	Publication	Acs Sustainable Chemistry & Engineering	Abbreviated Journal	Acs Sustain Chem Eng
	Volume	9	Issue	39	Pages	13151-13163
	Keywords	A1 Journal Article;Plasma catalysis; Eley−Rideal reactions; Volcano plots; Vibrational excitation; Radical reactions; Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Plasma catalysis is an emerging new technology for the electriﬁcation and downscaling of NH3 synthesis. Increasing attention is being paid to the optimization of plasma catalysis with respect to the plasma conditions, the catalyst material, and their mutual interaction. In this work we use microkinetic models to study how the total conversion process is impacted by the combination of diﬀerent plasma conditions and transition metal catalysts. We study how plasma-generated radicals and vibrationally excited N2 (present in a dielectric barrier discharge plasma) interact with the catalyst and impact the NH3 turnover frequencies (TOFs). Both ﬁlamentary and uniform plasmas are studied, based on plasma chemistry models that provided plasma phase speciation and vibrational distribution functions. The Langmuir−Hinshelwood reaction rate coeﬃcients (i.e., adsorption reactions and subsequent reactions among adsorbates) are determined using conventional scaling relations. An additional set of Eley−Rideal reactions (i.e., direct reactions of plasma radicals with adsorbates) was added and a sensitivity analysis on the assumed reaction rate coeﬃcients was performed. We ﬁrst show the impact of diﬀerent vibrational distribution functions on the catalytic dissociation of N2 and subsequent production of NH3, and we gradually include more radical reactions, to illustrate the contribution of these species and their corresponding reaction pathways. Analysis over a large range of catalysts indicates that diﬀerent transition metals (metals such as Rh, Ni, Pt, and Pd) optimize the NH3TOFs depending on the population of the vibrational levels of N2. At higher concentrations of plasma-generated radicals, the NH3 TOFs become less dependent on the catalyst material, due to radical adsorptions on the more noble catalysts and Eley−Rideal reactions on the less noble catalysts.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000705367800004	Publication Date	2021-10-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2168-0485	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.951	Times cited		Open Access	OpenAccess
	Notes	Basic Energy Sciences, DE-SC0021107 ; Vlaamse regering, HBC.2019.0108 ; H2020 European Research Council, 810182 ; Methusalem project – University of Antwerp; Excellence of science FWO-FNRS, GoF9618n ; TOP-BOF – University of Antwerp; DOCPRO3 – University of Antwerp; We acknowledge the ﬁnancial support from the DOC-PRO3, the TOP-BOF, and the Methusalem project of the University of Antwerp, as well as from the European Research Council (ERC) (grant agreement No, 810182−SCOPE ERC Synergy project), under the European Union’s Horizon 2020 research and innovation programme, the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108), and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). Calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), 13162			Approved	Most recent IF: 5.951
	Call Number	PLASMANT @ plasmant @c:irua:182482			Serial	6811
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	Author	Esteban, D.A.; Vanrompay, H.; Skorikov, A.; Béché, A.; Verbeeck, J.; Freitag, B.; Bals, S.
	Title	Fast electron low dose tomography for beam sensitive materials			Type	A1 Journal article
	Year	2021	Publication	Microscopy And Microanalysis	Abbreviated Journal	Microsc Microanal
	Volume	27	Issue	S1	Pages	2116-2118
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-07-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1431-9276	ISBN		Additional Links	UA library record
	Impact Factor	1.891	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 1.891
	Call Number	EMAT @ emat @c:irua:183278			Serial	6813
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	Author	Vanraes, P.; Parayil Venugopalan, S.; Bogaerts, A.
	Title	Multiscale modeling of plasma–surface interaction—General picture and a case study of Si and SiO₂etching by fluorocarbon-based plasmas			Type	A1 Journal Article
	Year	2021	Publication	Applied Physics Reviews	Abbreviated Journal	Appl Phys Rev
	Volume	8	Issue	4	Pages	041305
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	The physics and chemistry of plasma–surface interaction is a broad domain relevant to various applications and several natural processes, including plasma etching for microelectronics fabrication, plasma deposition, surface functionalization, nanomaterial synthesis, fusion reactors, and some astrophysical and meteorological phenomena. Due to their complex nature, each of these processes is generally investigated in separate subdomains, which are considered to have their own theoretical, modeling, and experimental challenges. In this review, however, we want to emphasize the overarching nature of plasma–surface interaction physics and chemistry, by focusing on the general strategy for its computational simulation. In the ﬁrst half of the review, we provide a menu card with standard and less standardized computational methods to be used for the multiscale modeling of the underlying processes. In the second half, we illustrate the beneﬁts and potential of the multiscale modeling strategy with a case study of Si and SiO2 etching by ﬂuorocarbon plasmas and identify the gaps in knowledge still present on this intensely investigated plasma–material combination, both on a qualitative and quantitative level. Remarkably, the dominant etching mechanisms remain the least understood. The resulting new insights are of general relevance, for all plasmas and materials, including their various applications. We therefore hope to motivate computational and experimental scientists and engineers to collaborate more intensely on ﬁlling the existing gaps in knowledge. In this way, we expect that research will overcome a bottleneck stage in the development and optimization of multiscale models, and thus the fundamental understanding of plasma–surface interaction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000754799700001	Publication Date	2021-10-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1931-9401	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.667	Times cited		Open Access	OpenAccess
	Notes	Asml; P. Vanraes acknowledges funding by ASML for the project “Computational simulation of plasma etching of trench structures.” P. Vanraes wishes to thank Violeta Georgieva and Stefan Tinck for the fruitful discussions on the HPEM code, Yu-Ru Zhang for an example of the CCP reactor code, and Karel Venken for his technical help with the server maintenance and use. P. Vanraes and A. Bogaerts want to express their gratitude to Mark J. Kushner (University of Michigan) for the sharing of the HPEM and MCFPM codes and for the interesting exchange of views. S. P. Venugopalan wishes to thank Sander Wuister, Coen Verschuren, Michael Kubis, Mohammad Kamali,			Approved	Most recent IF: 13.667
	Call Number	PLASMANT @ plasmant @c:irua:183287			Serial	6814
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	Author	Van Loenhout, J.; Freire Boullosa, L.; Quatannens, D.; De Waele, J.; Merlin, C.; Lambrechts, H.; Lau, H.W.; Hermans, C.; Lin, A.; Lardon, F.; Peeters, M.; Bogaerts, A.; Smits, E.; Deben, C.
	Title	Auranofin and Cold Atmospheric Plasma Synergize to Trigger Distinct Cell Death Mechanisms and Immunogenic Responses in Glioblastoma			Type	A1 Journal Article;oxidative stress
	Year	2021	Publication	Cells	Abbreviated Journal	Cells
	Volume	10	Issue	11	Pages	2936
	Keywords	A1 Journal Article;oxidative stress; auranofin; cold atmospheric plasma; glioblastoma; cancer cell death; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Targeting the redox balance of malignant cells via the delivery of high oxidative stress unlocks a potential therapeutic strategy against glioblastoma (GBM). We investigated a novel reactive oxygen species (ROS)-inducing combination treatment strategy, by increasing exogenous ROS via cold atmospheric plasma and inhibiting the endogenous protective antioxidant system via auranofin (AF), a thioredoxin reductase 1 (TrxR) inhibitor. The sequential combination treatment of AF and cold atmospheric plasma-treated PBS (pPBS), or AF and direct plasma application, resulted in a synergistic response in 2D and 3D GBM cell cultures, respectively. Differences in the baseline protein levels related to the antioxidant systems explained the cell-line-dependent sensitivity towards the combination treatment. The highest decrease of TrxR activity and GSH levels was observed after combination treatment of AF and pPBS when compared to AF and pPBS monotherapies. This combination also led to the highest accumulation of intracellular ROS. We confirmed a ROS-mediated response to the combination of AF and pPBS, which was able to induce distinct cell death mechanisms. On the one hand, an increase in caspase-3/7 activity, with an increase in the proportion of annexin V positive cells, indicates the induction of apoptosis in the GBM cells. On the other hand, lipid peroxidation and inhibition of cell death through an iron chelator suggest the involvement of ferroptosis in the GBM cell lines. Both cell death mechanisms induced by the combination of AF and pPBS resulted in a significant increase in danger signals (ecto-calreticulin, ATP and HMGB1) and dendritic cell maturation, indicating a potential increase in immunogenicity, although the phagocytotic capacity of dendritic cells was inhibited by AF. In vivo, sequential combination treatment of AF and cold atmospheric plasma both reduced tumor growth kinetics and prolonged survival in GBM-bearing mice. Thus, our study provides a novel therapeutic strategy for GBM to enhance the efficacy of oxidative stress-inducing therapy through a combination of AF and cold atmospheric plasma.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000807134000001	Publication Date	2021-10-28
	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		Open Access	OpenAccess
	Notes	Olivia Hendrickx Research Fund, 21OCL06 ; University of Antwerp, FFB160231 ; The authors would express their gratitude to Hans de Reu for technical assistance with flow cytometry.			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:182915			Serial	6826
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	Author	Van Alphen, S.; Slaets, J.; Ceulemans, S.; Aghaei, M.; Snyders, R.; Bogaerts, A.
	Title	Effect of N2 on CO2-CH4 conversion in a gliding arc plasmatron: Can this major component in industrial emissions improve the energy efficiency?			Type	A1 Journal Article;Plasma-based CO2-CH4 conversion
	Year	2021	Publication	Journal Of Co2 Utilization	Abbreviated Journal	J Co2 Util
	Volume	54	Issue		Pages	101767
	Keywords	A1 Journal Article;Plasma-based CO2-CH4 conversion; Effect of N2; Plasma chemistry; Computational modelling; Gliding arc plasmatron; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Plasma-based CO2 and CH4 conversion is gaining increasing interest, and a great portion of research is dedicated to adapting the process to actual industrial conditions. In an industrial context, the process needs to be able to process N2 admixtures, since most industrial gas emissions contain significant amounts of N2, and gas separations are financially costly. In this paper we therefore investigate the effect of N2 on the CO2 and CH4 conversion in a gliding arc plasmatron reactor. The addition of 20 % N2 reduces the energy cost of the conversion process by 21 % compared to a pure CO2/CH4 mixture, from 2.9 down to 2.2 eV/molec (or from 11.5 to 8.7 kJ/L), yielding a CO2 and CH4 (absolute) conversion of 28.6 and 35.9 % and an energy efficiency of 58 %. These results are among the best reported in literature for plasma-based DRM, demonstrating the benefits of N2 present in the mix. Compared to DRM results in different plasma reactor types, a low energy cost was achieved. To understand the underlying mechanisms of N2 addition, we developed a combination of four different computational models, which reveal that the beneficial effect of N2 addition is attributed to (i) a rise in the electron density (increasing the plasma conductivity, and therefore reducing the plasma power needed to sustain the plasma, which reduces the energy cost), as well as (ii) a rise in the gas temperature, which accelerates the CO2 and CH4 conversion reactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000715057300005	Publication Date	2021-10-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2212-9820	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.292	Times cited		Open Access	OpenAccess
	Notes	This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innova tion programme (grant agreement No 810182 – SCOPE ERC Synergy project), the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), and through long-term structural funding (Methusalem). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen.			Approved	Most recent IF: 4.292
	Call Number	PLASMANT @ plasmant @c:irua:184044			Serial	6827
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	Author	Bruggeman, P.J.; Bogaerts, A.; Pouvesle, J.M.; Robert, E.; Szili, E.J.
	Title	Plasma–liquid interactions			Type	A1 Journal Article
	Year	2021	Publication	Journal Of Applied Physics	Abbreviated Journal	J Appl Phys
	Volume	130	Issue	20	Pages	200401
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-11-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979	ISBN		Additional Links	UA library record
	Impact Factor	2.068	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.068
	Call Number	PLASMANT @ plasmant @c:irua:184245			Serial	6830
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	Author	Mustonen, K.; Hofer, C.; Kotrusz, P.; Markevich, A.; Hulman, M.; Mangler, C.; Susi, T.; Pennycook, T.J.; Hricovini, K.; Richter, C.M.; Meyer, J.C.; Kotakoski, J.; Skákalová, V.
	Title	Towards Exotic Layered Materials: 2D Cuprous Iodide			Type	A1 Journal article
	Year	2021	Publication	Advanced materials	Abbreviated Journal	Adv Mater
	Volume		Issue		Pages	2106922
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Heterostructures composed of two-dimensional (2D) materials are already opening many new possibilities in such fields of technology as electronics and magnonics, but far more could be achieved if the number and diversity of 2D materials is increased. So far, only a few dozen 2D crystals have been extracted from materials that exhibit a layered phase in ambient conditions, omitting entirely the large number of layered materials that may exist in other temperatures and pressures. Here, we demonstrate how these structures can be stabilized in 2D van der Waals stacks under room temperature via growing them directly in graphene encapsulation by using graphene oxide as the template material. Specifically, we produce an ambient stable 2D structure of copper and iodine, a material that normally only occurs in layered form at elevated temperatures between 645 and 675 K. Our results establish a simple route to the production of more exotic phases of materials that would otherwise be difficult or impossible to stabilize for experiments in ambient.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000744012500001	Publication Date	2021-12-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0935-9648	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	19.791	Times cited		Open Access	OpenAccess
	Notes	We acknowledge funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme Grant agreements No.~756277-ATMEN (A.M. and T.S.) and No.802123-HDEM (C.H. and T.J.P.). Computational resources from the Vienna Scientific Cluster (VSC) are gratefully acknowledged. V.S. was supported by the Austrian Science Fund (FWF) (project no. I2344-N36), the Slovak Research and Development Agency (APVV-16-0319), the project CEMEA of the Slovak Academy of Sciences, ITMS project code 313021T081 of the Research & Innovation Operational Programme and from the V4-Japan Joint Research Program (BGapEng). J.K. acknowledges the FWF funding within project P31605-N36 and M.H. the funding from Slovak Research and Development Agency via the APVV-15-0693 and APVV-19-0365 project grants. Danubia NanoTech s.r.o. has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 101008099 (CompSafeNano project) and also thanks Mr. Kamil Bernath for his support.			Approved	Most recent IF: 19.791
	Call Number	EMAT @ emat @c:irua:183956			Serial	6834
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	Author	Kelly, S.; Bogaerts, A.
	Title	Nitrogen fixation in an electrode-free microwave plasma			Type	A1 Journal Article
	Year	2021	Publication	Joule	Abbreviated Journal	Joule
	Volume	5	Issue	11	Pages	3006-3030
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Plasma-based gas conversion has great potential for enabling carbon-free fertilizer production powered by renewable electricity. Sustaining an energy-efficient plasma process without eroding the containment vessel is currently a significant challenge, limiting scaling to higher powers and throughputs. Isolation of the plasma from contact with any solid surfaces is an advantage, which both limits energy loss to the walls and prevents material erosion that could lead to disastrous soil contamination. This paper presents highly energy-efficient nitrogen fixation from air into NOx by microwave plasma, with the plasma filament isolated at the center of a quartz tube using a vortex gas flow. NOx production is found to scale very efficiently when increasing both gas flow rate and absorbed power. The lowest energy cost recorded of ~2 MJ/mol, for a total NOx production of ~3.8%, is the lowest reported up to now for atmospheric pressure plasmas.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000723010700018	Publication Date	2021-10-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2542-4351	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes	We acknowledge financial support by the European Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no 810182 – SCOPE ERC Synergy project), and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. We thank Dr. Waldo Bongers and Dr. Floran Peeters of the DIFFER institute for their help and advice in the initial phase of the project, as well as Mr. Luc van‘t Dack, Dr. Karen Leyssens and Ing. Karel Venken for their technical assistance. We thank Dr. Klaus Werner, executive director of the RF Energy Alliance, for his extensive expertise and helpful discourse regarding solid-state MW technology.			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:184250			Serial	6835
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	Author	Biswas, A.N.; Winter, L.R.; Loenders, B.; Xie, Z.; Bogaerts, A.; Chen, J.G.
	Title	Oxygenate Production from Plasma-Activated Reaction of CO₂and Ethane			Type	A1 Journal article
	Year	2021	Publication	Acs Energy Letters	Abbreviated Journal	Acs Energy Lett
	Volume		Issue		Pages	236-241
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Upgrading ethane with CO2 as a soft oxidant represents a desirable means of obtaining oxygenated hydrocarbons. This reaction is not thermodynamically feasible under mild conditions and has not been previously achieved as a one-step process. Nonthermal plasma was implemented as an alternative means of supplying energy to overcome activation barriers, leading to the production of alcohols, aldehydes, and acids as well as C1−C5+ hydrocarbons under ambient pressure, with a maximum total oxygenate selectivity of 12%. A plasma chemical kinetic computational model was developed and found to be in good agreement with the experimental trends. Results from this study illustrate the potential to use plasma for the direct synthesis of value-added alcohols, acids, and aldehydes from ethane and CO2 under mild conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000732435700001	Publication Date	2021-12-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2380-8195	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes	Basic Energy Sciences, DE-SC0012704 ; Fonds Wetenschappelijk Onderzoek, S001619N ; H2020 European Research Council, 810182 ; National Science Foundation, DGE 16-44869 ; This research was supported by the U.S. Department of Energy, Oﬃce of Basic Energy Sciences, Catalysis Science Program (grant no. DE-SC0012704). L.R.W. acknowledges the U.S. National Science Foundation Graduate Research Fellowship Program grant number DGE 16-44869. B.L. and A.B. acknowledge support from the FWO-SBO project PLASMA240			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:184812			Serial	6897
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	Author	Milošević, M.V.; Mandrus, D.
	Title	2D quantum materials : magnetism and superconductivity			Type	A1 Journal article
	Year	2021	Publication	Journal Of Applied Physics	Abbreviated Journal	J Appl Phys
	Volume	130	Issue	18	Pages	180401
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000720289900004	Publication Date	2021-11-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.068	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:184090			Serial	6963
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	Author	Rzeszotarski, B.; Mrenca-Kolasinska, A.; Peeters, F.M.; Szafran, B.
	Title	Effective Landé factors for an electrostatically defined quantum point contact in silicene			Type	A1 Journal article
	Year	2021	Publication	Scientific Reports	Abbreviated Journal	Sci Rep-Uk
	Volume	11	Issue	1	Pages	19892
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The transconductance and effective Lande g* factors for a quantum point contact defined in silicene by the electric field of a split gate is investigated. The strong spin-orbit coupling in buckled silicene reduces the g* factor for in-plane magnetic field from the nominal value 2 to around 1.2 for the first-to 0.45 for the third conduction subband. However, for perpendicular magnetic field we observe an enhancement of g* factors for the first subband to 5.8 in nanoribbon with zigzag and to 2.5 with armchair edge. The main contribution to the Zeeman splitting comes from the intrinsic spin-orbit coupling defined by the Kane-Mele form of interaction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000706380800089	Publication Date	2021-10-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.259	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.259
	Call Number	UA @ admin @ c:irua:182502			Serial	6983
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	Author	Pinto, N.; McNaughton, B.; Minicucci, M.; Milošević, M.V.; Perali, A.
	Title	Electronic transport mechanisms correlated to structural properties of a reduced graphene oxide sponge			Type	A1 Journal article
	Year	2021	Publication	Nanomaterials	Abbreviated Journal	Nanomaterials-Basel
	Volume	11	Issue	10	Pages	2503
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We report morpho-structural properties and charge conduction mechanisms of a foamy “graphene sponge ”, having a density as low as & AP;0.07 kg/m3 and a carbon to oxygen ratio C:O & SIME; 13:1. The spongy texture analysed by scanning electron microscopy is made of irregularly-shaped millimetres-sized small flakes, containing small crystallites with a typical size of & SIME;16.3 nm. A defect density as high as & SIME;2.6 x 1011 cm-2 has been estimated by the Raman intensity of D and G peaks, dominating the spectrum from room temperature down to & SIME;153 K. Despite the high C:O ratio, the graphene sponge exhibits an insulating electrical behavior, with a raise of the resistance value at & SIME;6 K up to 5 orders of magnitude with respect to the room temperature value. A variable range hopping (VRH) conduction, with a strong 2D character, dominates the charge carriers transport, from 300 K down to 20 K. At T < 20 K, graphene sponge resistance tends to saturate, suggesting a temperature-independent quantum tunnelling. The 2D-VRH conduction originates from structural disorder and is consistent with hopping of charge carriers between sp2 defects in the plane, where sp3 clusters related to oxygen functional groups act as potential barriers.</p>
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000713174500001	Publication Date	2021-09-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2079-4991	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.553	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.553
	Call Number	UA @ admin @ c:irua:184050			Serial	6988
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	Author	Wang, Q.; Lin, S.; Liu, X.; Xu, W.; Xiao, Y.; Liang, C.; Ding, L.; Peeters, F.M.
	Title	Photoluminescence and electronic transition behaviors of single-stranded DNA			Type	A1 Journal article
	Year	2021	Publication	Physical Review E	Abbreviated Journal	Phys Rev E
	Volume	104	Issue	3	Pages	034412
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Due to the potential application of DNA for biophysics and optoelectronics, the electronic energy states and transitions of this genetic material have attracted a great deal of attention recently. However, the fluorescence and corresponding physical process of DNA under optical excitation with photon energies below ultraviolet are still not fully clear. In this work, we experimentally investigate the photoluminescence (PL) properties of single-stranded DNA (ssDNA) samples under near-ultraviolet (NUV) and visible excitations (270 similar to 440 nm). Based on the dependence of the PL peak wavelength (lem) upon the excitation wavelength (lex), the PL behaviors of ssDNA can be approximately classified into two categories. In the relatively short excitation wavelength regime, lem is nearly constant due to exciton-like transitions associated with delocalized excitonic states and excimer states. In the relatively long excitation wavelength range, a linear relation of lem = Alex + B with A 0 or A < 0 can be observed, which comes from electronic transitions related to coupled vibrational-electronic levels. Moreover, the transition channels in different excitation wavelength regimes and the effects of strand length and base type can be analyzed on the basis of these results. These important findings not only can give a general description of the electronic energy states and transitional behaviors of ssDNA samples under NUV and visible excitations, but also can be the basis for the application of DNA in nanoelectronics and optoelectronics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000703562300002	Publication Date	2021-09-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2470-0053	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.366	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.366
	Call Number	UA @ admin @ c:irua:182517			Serial	7009
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	Author	Nazar, N.D.; Vazifehshenas, T.; Ebrahimi, M.R.; Peeters, F.M.
	Title	Strong anisotropic optical properties of 8-Pmmn borophene : a many-body perturbation study			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	30	Pages	16417-16422
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles many-body perturbation theory, we investigate the optical properties of 8-Pmmn borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the Bethe-Salpeter equation including electron-hole coupling. The band structure exhibits anisotropic Dirac cones with semimetallic character. The optical absorption spectra are obtained for different light polarizations and we predict strong optical absorbance anisotropy. The absorption peaks undergo a global redshift when the electron-hole interaction is taken into account due to the formation of bound excitons which have an anisotropic excitonic wave function.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000677722700001	Publication Date	2021-07-21
	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
	Impact Factor	4.123	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:180385			Serial	7022
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	Author	Lavor, I.R.; Chaves, A.; Peeters, F.M.; Van Duppen, B.
	Title	Tunable coupling of terahertz Dirac plasmons and phonons in transition metal dichalcogenide-based van der Waals heterostructures			Type	A1 Journal article
	Year	2021	Publication	2d Materials	Abbreviated Journal	2D Mater
	Volume		Issue		Pages	015018
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Dirac plasmons in graphene hybridize with phonons of transition metal dichalcogenides (TMDs) when the materials are combined in so-called van der Waals heterostructures (vdWh), thus forming surface plasmon-phonon polaritons (SPPPs). The extend to which these modes are coupled depends on the TMD composition and structure, but also on the plasmons' properties. By performing realistic simulations that account for the contribution of each layer of the vdWh separately, we calculate how the strength of plasmon-phonon coupling depends on the number and composition of TMD layers, on the graphene Fermi energy and the specific phonon mode. From this, we present a semiclassical theory that is capable of capturing all relevant characteristics of the SPPPs. We find that it is possible to realize both strong and ultra-strong coupling regimes by tuning graphene's Fermi energy and changing TMD layer number.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000722020100001	Publication Date	2021-11-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	6.937	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.937
	Call Number	UA @ admin @ c:irua:183053			Serial	7036
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	Author	Chaves, A.; Peeters, F.M.
	Title	Tunable effective masses of magneto-excitons in two-dimensional materials			Type	A1 Journal article
	Year	2021	Publication	Solid State Communications	Abbreviated Journal	Solid State Commun
	Volume	334	Issue		Pages	114371
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Excitonic properties of Ge2H2 and Sn2H2, also known as Xanes, are investigated within the effective mass model. A perpendicularly applied magnetic field induces a negative shift on the exciton center-of-mass kinetic energy that is approximately quadratic with its momentum, thus pushing down the exciton dispersion curve and flattening it. This can be interpreted as an increase in the effective mass of the magneto-exciton, tunable by the field intensity. Our results show that in low effective mass two-dimensional semiconductors, such as Xanes, the applied magnetic field allows one to tune the magneto-exciton effective mass over a wide range of values.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000670329600003	Publication Date	2021-05-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1098	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.554	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.554
	Call Number	UA @ admin @ c:irua:179762			Serial	7037
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	Author	Canossa, S.; Ferrari, E.; Sippel, P.; Fischer, J.K.H.; Pfattner, R.; Frison, R.; Masino, M.; Mas-Torrent, M.; Lunkenheimer, P.; Rovira, C.; Girlando, A.
	Title	Tetramethylbenzidine-TetrafluoroTCNQ (TMB-TCNQF(4)) : a narrow-gap semiconducting salt with room-temperature relaxor ferroelectric behavior			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	46	Pages	25816-25824
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	We present an extension and revision of the spectroscopic and structural data of the mixed-stack charge-transfer (CT) crystal 3,3 ',5,5 '-tetramethylbenzidine-tetrafluorotetracyano-quinodimethane (TMB-TCNQF4), associated with new electric and dielectric measurements. Refinement of synchrotron structural data at low temperature has led to revise the previously reported C2/m structure. The revised structure is P2(1)/m, with two dimerized stacks per unit cell, and is consistent with the low temperature vibrational data. However, polarized Raman data in the low-frequency region also indicate that by increasing temperature above 200 K, the structure presents an increasing degree of disorder, mainly along the stack axis. X-ray diffraction data at room temperature have confirmed that the correct structure is P2(1)/ m -no phase transitions -but did not allow substantiating the presence of disorder. On the other hand, dielectric measurements have evidenced a typical relaxor ferroelectric behavior already at room temperature, with a peak in the real part of dielectric constant epsilon'(T,v) around 200 K and 0.1 Hz. The relaxor behavior is explained in terms of the presence of spin solitons separating domains of opposite polarity that yield to ferroelectric nanodomains. TMB-TCNQF(4) is confirmed to be a narrow-gap band semiconductor (Ea similar to 0.3 eV) with a room-temperature conductivity of similar to 10(-4) Omega(-1) cm(-1).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000731170500008	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited		Open Access	Not_Open_Access
	Notes	A.G. thanks Prof. Pascale Foury-Leylekian for very helpful discussions about the crystallographic issues. R.F. thanks Prof. Anthony Linden for his help in the X-ray diffraction data collection. J.K.H.F. and P.L. acknowledge funding from the Deutsche Forschungsgemeinschaft (DFG) via the Transregional Collaborative Research Center TRR80 (Augsburg, Munich). R.P. and M.M.-T. acknowledge support from the Marie Curie Cofund, Beatriu de Pinós Fellowships (Grant nos. AGAUR 2017 BP 00064). This work was also supported by the Spanish Ministry project GENESIS PID2019-111682RBI00, the “Severo Ochoa” Programme for Centers of Excellence in R&D (FUNFUTURE, CEX2019-000917-S), and the Generalitat de Catalunya (2017-SGR-918). The Elettra Synchrotron (CNR Trieste) is acknowledged for granting the beamtime at the single-crystal diffraction beamline XRD1 (Proposal ID 20185483). In Parma, the work has benefited from the equipment and support of the COMP-HUB Initiative, funded by the “Departments of Excellence” program of the			Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:184866			Serial	7066
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	Author	Ejsmont, A.; Andreo, J.; Lanza, A.; Galarda, A.; Macreadie, L.; Wuttke, S.; Canossa, S.; Ploetz, E.; Goscianska, J.
	Title	Applications of reticular diversity in metal-organic frameworks : an ever-evolving state of the art			Type	A1 Journal article
	Year	2021	Publication	Coordination Chemistry Reviews	Abbreviated Journal	Coordin Chem Rev
	Volume	430	Issue		Pages	213655
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Metal-organic frameworks (MOFs) are exciting materials due to their extensive applicability in a multitude of modern technological fields. Their most prominent characteristic and primary origin of their widespread success is the exceptional variety of their structures, which we termed 'reticular diversity'. Naturally, the ever-emerging applications of MOFs made it increasingly common that researchers from various areas delve into reticular chemistry to overcome their scientific challenges. This confers a crucial role to comprehensive overviews capable of providing newcomers with the knowledge of the state of the art, as well as with the key physics and chemistry considerations needed to design MOFs for a specific application. In this review, we commit to this purpose by outlining the fundamental understanding needed to carefully navigate MOFs' reticular diversity in their main fields of application, namely hostguest chemistry, chemical sensing, electronics, photophysics, and catalysis. Such knowledge and a meticulous, open-minded approach to the design of MOFs paves the way for their most innovative and successful applications, and for the global advancement of the research areas they are employed in. (C) 2020 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000615299000008	Publication Date	2020-12-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0010-8545	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.324	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 13.324
	Call Number	UA @ admin @ c:irua:176731			Serial	6715
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	Author	Ding, L.; Zhao, L.; Weng, Y.; Schryvers, D.; Liu, Q.; Idrissi, H.
	Title	Atomic-scale investigation of the heterogeneous precipitation in the E (Al₁₈Mg₃Cr₂) dispersoid of 7075 aluminum alloy			Type	A1 Journal article
	Year	2021	Publication	Journal Of Alloys And Compounds	Abbreviated Journal	J Alloy Compd
	Volume	851	Issue		Pages	156890
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The heterogeneous precipitation of the eta (MgZn2) phase on the E (Al18Mg3Cr2) dispersoids of the 7075 aluminum alloy was systematically investigated by atomic resolution high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and energy dispersive X-ray spectrometry (EDX). It is found that coarse B particles are heterogeneously precipitated at the E particle interface after water quenching and isothermal aging at 120 degrees C. The incoherent E/Al interface is responsible for the high tendency of heterogeneous precipitation of the B phase. Two different orientation relationships (ORs) between the eta, E and Al matrix are identified: OR1 [2 (11) over bar0](eta)[011](E)//[(1) over bar 12](Al), (01 (1) over bar0)(eta)//(13 (3) over bar)(E)//(201)(Al), OR2 [(1) over bar 12](E)//[0001](eta)//[011](Al), (01 (1) over bar0 )(eta)//(220)(E)//(34 (4) over bar)(Al). The eta phase is preferential to nucleate along the {111}(E) or the {220}(E) planes, depending on its OR. The heterogeneous nucleation of B phase on the E particle could stabilize the E/Al interface by introducing a coherent E/eta interface, which increases the drive force of heterogeneous precipitation. The reorientation of eta phase and mutual diffusion of solute atoms could assist the coherency of the E/eta interface. The present results suggest that increasing the coherency of the E/Al interface is a promising method to suppress the heterogeneous precipitation of the eta phase. (C) 2020 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000579868900103	Publication Date	2020-08-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-8388	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.133	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.133
	Call Number	UA @ admin @ c:irua:173503			Serial	6717
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	Author	Rivera Julio, J.
	Title	Cálculos ab initio de sistemas 2D y de baja dimensionalidad			Type	Doctoral thesis
	Year	2021	Publication		Abbreviated Journal
	Volume		Issue		Pages	137 p.
	Keywords	Doctoral thesis; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:176996			Serial	6718
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	Author	Zhao, H.; Li, C.-F.; Yong, X.; Kumar, P.; Palma, B.; Hu, Z.-Y.; Van Tendeloo, G.; Siahrostami, S.; Larter, S.; Zheng, D.; Wang, S.; Chen, Z.; Kibria, M.G.; Hu, J.
	Title	Coproduction of hydrogen and lactic acid from glucose photocatalysis on band-engineered Zn1-xCdxS homojunction			Type	A1 Journal article
	Year	2021	Publication	iScience	Abbreviated Journal
	Volume	24	Issue	2	Pages	102109
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Photocatalytic transformation of biomass into value-added chemicals coupled with co-production of hydrogen provides an explicit route to trap sunlight into the chemical bonds. Here, we demonstrate a rational design of Zn1-xCdxS solidsolution homojunction photocatalyst with a pseudo-periodic cubic zinc blende (ZB) and hexagonal wurtzite (WZ) structure for efficient glucose conversion to simultaneously produce hydrogen and lactic acid. The optimized Zn0.6Cd0.4S catalyst consists of a twinning superlattice, has a tuned bandgap, and displays excellent efficiency with respect to hydrogen generation (690 +/- 27.6 mu mol.h(-1).g(cat).(-1)), glucose conversion (similar to 90%), and lactic acid selectivity (similar to 87%) without any co-catalyst under visible light irradiation. The periodic WZ/ZB phase in twinning superlattice facilitates better charge separation, while superoxide radical (center dot O-2(-)) and photogenerated holes drive the glucose transformation and water oxidation reactions, respectively. This work demonstrates that rational photocatalyst design could realize an efficient and concomitant production of hydrogen and value-added chemicals from glucose photocatalysis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000621266700080	Publication Date	2021-01-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2589-0042	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:176744			Serial	6720
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	Author	Samaee, V.; Dupraz, M.; Pardoen, T.; VAn Swygenhoven, H.; Schryvers, D.; Idrissi, H.
	Title	Deciphering the interactions between single arm dislocation sources and coherent twin boundary in nickel bi-crystal			Type	A1 Journal article
	Year	2021	Publication	Nature Communications	Abbreviated Journal	Nat Commun
	Volume	12	Issue	1	Pages	962
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The introduction of a well-controlled population of coherent twin boundaries (CTBs) is an attractive route to improve the strength ductility product in face centered cubic (FCC) metals. However, the elementary mechanisms controlling the interaction between single arm dislocation sources (SASs), often present in nanotwinned FCC metals, and CTB are still not well understood. Here, quantitative in-situ transmission electron microscopy (TEM) observations of these mechanisms under tensile loading are performed on submicron Ni bi-crystal. We report that the absorption of curved screw dislocations at the CTB leads to the formation of constriction nodes connecting pairs of twinning dislocations at the CTB plane in agreement with large scale 3D atomistic simulations. The coordinated motion of the twinning dislocation pairs due to the presence of the nodes leads to a unique CTB sliding mechanism, which plays an important role in initiating the fracture process at a CTB ledge. TEM observations of the interactions between non-screw dislocations and the CTB highlight the importance of the synergy between the repulsive force of the CTB and the back stress from SASs when the interactions occur in small volumes. Interactions of dislocations with coherent twin boundaries contribute to strength and ductility in metals, but investigating the interaction mechanisms is challenging. Here the authors unravel these mechanisms through quantitative in-situ transmission electron microscopy observations in nickel bi-crystal samples under tensile loading.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000620142700024	Publication Date	2021-02-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 12.124
	Call Number	UA @ admin @ c:irua:176680			Serial	6722
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	Author	Chen, L.; Elibol, K.; Cai, H.; Jiang, C.; Shi, W.; Chen, C.; Wang, H.S.; Wang, X.; Mu, X.; Li, C.; Watanabe, K.; Taniguchi, T.; Guo, Y.; Meyer, J.C.; Wang, H.
	Title	Direct observation of layer-stacking and oriented wrinkles in multilayer hexagonal boron nitride			Type	A1 Journal article
	Year	2021	Publication	2d Materials	Abbreviated Journal	2D Mater
	Volume	8	Issue	2	Pages	024001
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Hexagonal boron nitride (h-BN) has long been recognized as an ideal substrate for electronic devices due to its dangling-bond-free surface, insulating nature and thermal/chemical stability. These properties of the h-BN multilayer are mainly determined by its lattice structure. Therefore, to analyse the lattice structure and orientation of h-BN crystals becomes important. Here, the stacking order and wrinkles of h-BN are investigated by transmission electron microscopy. It is experimentally confirmed that the layers in the h-BN flakes are arranged in the AA ' stacking. The wrinkles in a form of threefold network throughout the h-BN crystal are oriented along the armchair direction, and their formation mechanism was further explored by molecular dynamics simulations. Our findings provide a deep insight about the microstructure of h-BN and shed light on the structural design/electronic modulations of two-dimensional crystals.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000605937500001	Publication Date	2020-12-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.937	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.937
	Call Number	UA @ admin @ c:irua:174950			Serial	6723
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	Author	Volykhov, A.A.; Frolov, A.S.; Neudachina, V.S.; Vladimirova, N.V.; Gerber, E.; Callaert, C.; Hadermann, J.; Khmelevsky, N.O.; Knop-Gericke, A.; Sanchez-Barriga, J.; Yashina, L.V.
	Title	Impact of ordering on the reactivity of mixed crystals of topological insulators with anion substitution: Bi₂SeTe₂ and Sb₂SeTe₂			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	541	Issue		Pages	148490
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Three-dimensional topological insulators are exotic materials with unique properties. Tetradymite type binary chalcogenides of bismuth and antimony, as well as their mixed crystals, belong to prototypical TIs. Potential device applications of these materials require in-depth knowledge of their stability in the ambient atmosphere and other media maintained during their processing. Here we investigated the reactivity of mixed crystals with anion substitution, Bi-2(Se1-xTex)(3) and Sb2(Se1-xTex)(3), towards molecular oxygen using both in situ and ex situ X-ray photoelectron spectroscopy. The results indicate that, in contrast to cation substitution, partial substitution of tellurium by selenium atoms leads to anomalously high surface reactivity, which even exceeds that of the most reactive binary constituent. We attribute this effect to anion ordering that essentially modifies the bond geometry, especially the respective bond angles as modeled by DFT.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000608492900003	Publication Date	2020-11-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:176067			Serial	6728
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