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Author Sieger, M.; Pahlke, P.; Lao, M.; Meledin, A.; Eisterer, M.; Van Tendeloo, G.; Schultz, L.; Nielsch, K.; Huehne, R. pdf  doi
openurl 
  Title Thick secondary phase pinning-enhanced YBCO films on technical templates Type (up) A1 Journal article
  Year 2018 Publication IEEE transactions on applied superconductivity Abbreviated Journal  
  Volume 28 Issue 4 Pages 8000505  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The critical current I-c(B) of YBa2Cu3O7-delta (YBCO) coated conductors can be increased by growing thicker superconductor layers as well as improving the critical current density J(c)(B) by the incorporation of artificial pinning centers. We studied the properties of pulsed laser deposited BaHfO3 (BHO)-doped YBCO films with thicknesses of up to 5 mu m on buffered rolling-assisted biaxially textured Ni-5 at % W tape and alternating beam assisted deposition textured Yttrium-stabilized ZrO2 layers on stainless steel. X-Ray diffraction confirms the epitaxial growth of the superconductor on the buffered metallic template. BHO additions reduce the film porosity and lower the probability to grow misoriented grains, hence preventing the J(c) decrease observed in undoped YBCO films with thicknesses > 2 mu m. Thereby, a continuous increase in I-c at 77 K is achieved. A mixed structure of secondary phase nanorods and platelets with different orientations increases J(c)(B) in the full angular range and simultaneously lowers the J(c) anisotropy compared to pristine YBCO.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000427623700001 Publication Date 2018-01-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1051-8223 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.288 Times cited 1 Open Access Not_Open_Access  
  Notes ; This work was supported by EUROTAPES, a collaborative project funded by the European Commission's Seventh Framework Program (FP7 / 2007 – 2013) under Grant Agreement no. 280432. Max Sieger acknowledges funding by the Graduate Academy of the Technical University Dresden, funded by means of the Excellence Initiative by the German Federal and State Governments. ; Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:150712 Serial 4986  
Permanent link to this record
 
 
Author Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. url  doi
openurl 
  Title Tight-binding model for borophene and borophane Type (up) A1 Journal article
  Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 97 Issue 12 Pages 125424  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Starting from the simplified linear combination of atomic orbitals method in combination with first-principles calculations, we construct a tight-binding (TB) model in the two-centre approximation for borophene and hydrogenated borophene (borophane). The Slater and Koster approach is applied to calculate the TB Hamiltonian of these systems. We obtain expressions for the Hamiltonian and overlap matrix elements between different orbitals for the different atoms and present the SK coefficients in a nonorthogonal basis set. An anisotropic Dirac cone is found in the band structure of borophane. We derive a Dirac low-energy Hamiltonian and compare the Fermi velocities with that of graphene.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000427983700004 Publication Date 2018-03-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 45 Open Access  
  Notes ; Discussions with Dr. Vahid Derakhshan and M. A. M. Keshtan are gratefully acknowledged. This paper is supported by the Methusalem program of the Flemish government and the FLAT-ERA Project TRANS-2D-TMD. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:150836UA @ admin @ c:irua:150836 Serial 4987  
Permanent link to this record
 
 
Author Li, L.L.; Partoens, B.; Peeters, F.M. url  doi
openurl 
  Title Tuning the electronic properties of gated multilayer phosphorene : a self-consistent tight-binding study Type (up) A1 Journal article
  Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 97 Issue 15 Pages 155424  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000430459400005 Publication Date 2018-04-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 26 Open Access  
  Notes ; This work was financially supported by the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:150752UA @ admin @ c:irua:150752 Serial 4988  
Permanent link to this record
 
 
Author Vanraes, P.; Wardenier, N.; Surmont, P.; Lynen, F.; Nikiforov, A.; Van Hulle, S.W.H.; Leys, C.; Bogaerts, A. pdf  url
doi  openurl
  Title Removal of alachlor, diuron and isoproturon in water in a falling film dielectric barrier discharge (DBD) reactor combined with adsorption on activated carbon textile: Reaction mechanisms and oxidation by-products Type (up) A1 Journal article
  Year 2018 Publication Journal of hazardous materials Abbreviated Journal J Hazard Mater  
  Volume 354 Issue Pages 180-190  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A falling film dielectric barrier discharge (DBD) plasma reactor combined with adsorption on activated carbon textile material was optimized to minimize the formation of hazardous oxidation by-products from the treatment of persistent pesticides (alachlor, diuron and isoproturon) in water. The formation of by-products and the reaction mechanism was investigated by HPLC-TOF-MS. The maximum concentration of each by-product was at least two orders of magnitude below the initial pesticide concentration, during the first 10 min of treatment. After 30 min of treatment, the individual by-product concentrations had decreased to values of at least three orders of magnitude below the initial pesticide concentration. The proposed oxidation pathways revealed five main oxidation steps: dechlorination, dealkylation, hydroxylation, addition of a double-bonded oxygen and nitrification. The latter is one of the main oxidation mechanisms of diuron and isoproturon for air plasma treatment. To our knowledge, this is the first time that the formation of nitrificated intermediates is reported for the plasma treatment of non-phenolic compounds.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000437814600021 Publication Date 2018-05-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0304-3894 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.065 Times cited 4 Open Access Not_Open_Access: Available from 04.05.2020  
  Notes This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors. The authors would like to thank Carbon Cloth Division for Zorflex® samples and personally thank Jack Taylor for fruitful discussion of active carbon water treatment processes Approved Most recent IF: 6.065  
  Call Number PLASMANT @ plasmant @c:irua:152179 Serial 4989  
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Author Razzokov, J.; Yusupov, M.; Bogaerts, A. pdf  url
doi  openurl
  Title Possible Mechanism of Glucose Uptake Enhanced by Cold Atmospheric Plasma: Atomic Scale Simulations Type (up) A1 Journal article
  Year 2018 Publication Plasma Abbreviated Journal  
  Volume 1 Issue 1 Pages  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Cold atmospheric plasma (CAP) has shown its potential in biomedical applications, such as wound healing, cancer treatment and bacterial disinfection. Recent experiments have provided evidence that CAP can also enhance the intracellular uptake of glucose molecules which is important in diabetes therapy. In this respect, it is essential to understand the underlying mechanisms of intracellular glucose uptake induced by CAP, which is still unclear. Hence, in this study we try to elucidate the possible mechanism of glucose uptake by cells by performing computer simulations. Specifically, we study the transport of glucose molecules through native and oxidized membranes. Our simulation results show that the free energy barrier for the permeation of glucose molecules across the membrane decreases upon increasing the degree of oxidized lipids in the membrane. This indicates that the glucose permeation rate into cells increases when the CAP oxidation level in the cell membrane is increased.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2018-06-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2571-6182 ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access OpenAccess  
  Notes The computational work was 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), and the Universiteit Antwerpen. Approved Most recent IF: NA  
  Call Number PLASMANT @ plasmant @ plasma1010011c:irua:152176 Serial 4990  
Permanent link to this record
 
 
Author Gao, M.; Zhang, Y.; Wang, H.; Guo, B.; Zhang, Q.; Bogaerts, A. pdf  url
doi  openurl
  Title Mode Transition of Filaments in Packed-Bed Dielectric Barrier Discharges Type (up) A1 Journal article
  Year 2018 Publication Catalysts Abbreviated Journal Catalysts  
  Volume 8 Issue 6 Pages 248  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We investigated the mode transition from volume to surface discharge in a packed bed dielectric barrier discharge reactor by a two-dimensional particle-in-cell/Monte Carlo collision method. The calculations are performed at atmospheric pressure for various driving voltages and for gas mixtures with different N2 and O2 compositions. Our results reveal that both a change of the driving voltage and gas mixture can induce mode transition. Upon increasing voltage, a mode transition from hybrid (volume+surface) discharge to pure surface discharge occurs, because the charged species can escape much more easily to the beads and charge the bead surface due to the strong electric field at high driving voltage. This significant surface charging will further enhance the tangential component of the electric field along the dielectric bead surface, yielding surface ionization waves (SIWs). The SIWs will give rise to a high concentration of reactive species on the surface, and thus possibly enhance the surface activity of the beads, which might be of interest for plasma catalysis. Indeed, electron impact excitation and ionization mainly take place near the bead surface. In addition, the propagation speed of SIWs becomes faster with increasing N2 content in the gas mixture, and slower with increasing O2 content, due to the loss of electrons by attachment to O2

molecules. Indeed, the negative O-2 ion density produced by electron impact attachment is much higher than the electron and positive O+2 ion density. The different ionization rates between N2 and O2 gases will create different amounts of electrons and ions on the dielectric bead surface, which might also have effects in plasma catalysis.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000436128600027 Publication Date 2018-06-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2073-4344 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.082 Times cited 7 Open Access OpenAccess  
  Notes The authors are very grateful to Wei Jiang for the useful discussions on the particle-incell/ Monte-Carlo collision model. Approved Most recent IF: 3.082  
  Call Number PLASMANT @ plasmant @c:irua:152171 Serial 4991  
Permanent link to this record
 
 
Author Rezaei, F.; Gorbanev, Y.; Chys, M.; Nikiforov, A.; Van Hulle, S.W.H.; Cos, P.; Bogaerts, A.; De Geyter, N. url  doi
openurl 
  Title Investigation of plasma-induced chemistry in organic solutions for enhanced electrospun PLA nanofibers Type (up) A1 Journal article
  Year 2018 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym  
  Volume 15 Issue 6 Pages 1700226  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Electrospinning is a versatile technique for the fabrication of polymer-based nano/microfibers. Both physical and chemical characteristics of pre-electrospinning polymer solutions affect the morphology and chemistry of electrospun nanofibers. An atmospheric-pressure plasma jet has previously been shown to induce physical modifications in polylactic acid (PLA) solutions. This work aims at investigating the plasma-induced chemistry in organic solutions of PLA, and their effects on the resultant PLA nanofibers. Therefore, very broad range of gas, liquid, and solid (nanofiber) analyzing techniques has been applied. Plasma alters the acidity of the solutions. SEM studies illustrated that complete fiber morphology enhancement only occurred when both PLA and solvent molecules were exposed to preelectrospinning plasma treatment.

Additionally, the surface

chemistry of the PLA nanofibers

was mostly preserved.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000436407300005 Publication Date 2018-03-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.846 Times cited 12 Open Access Not_Open_Access  
  Notes Fonds Wetenschappelijk Onderzoek, G.0379.15N ; FP7 Ideas: European Research Council, 335929 (PLASMATS) ; European Marie Sklodowska-Curie Individual Fellowship “LTPAM”, 657304 ; Approved Most recent IF: 2.846  
  Call Number PLASMANT @ plasmant @c:irua:152173 Serial 4992  
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Author Aussems, D.U.B.; Bal, K.M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C. pdf  url
doi  openurl
  Title Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux Type (up) A1 Journal article
  Year 2018 Publication Carbon Abbreviated Journal Carbon  
  Volume 137 Issue Pages 527-532  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In order to optimize the plasma-synthesis and modification process of carbon nanomaterials for applications such as nanoelectronics and energy storage, a deeper understanding of fundamental hydrogengraphite/graphene interactions is required. Atomistic simulations by Molecular Dynamics have proven to be indispensable to illuminate these phenomena. However, severe time-scale limitations restrict them to very fast processes such as reflection, while slow thermal processes such as surface diffusion and molecular desorption are commonly inaccessible. In this work, we could however reach these thermal processes for the first time at time-scales and surface temperatures (1000 K) similar to high-flux plasma exposure experiments during the simulation of multilayer graphene etching by 5 eV H ions. This was achieved by applying the Collective Variable-Driven Hyperdynamics biasing technique, which extended the inter-impact time over a range of six orders of magnitude, down to a more realistic ion-flux of 1023m2s1. The results show that this not only causes a strong shift from predominant ion-to thermally induced interactions, but also significantly affects the hydrogen uptake and surface evolution. This study thus elucidates H ion-graphite/graphene interaction mechanisms and stresses the importance of including long time-scales in atomistic simulations at high surface temperatures to understand the dynamics of the ion-surface system.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000440661700056 Publication Date 2018-05-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.337 Times cited 4 Open Access Not_Open_Access: Available from 25.05.2020  
  Notes DIFFER is part of the Netherlands Organisation for Scientific Research (NWO). K.M.B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientific Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government e department EWI. Approved Most recent IF: 6.337  
  Call Number PLASMANT @ plasmant @c:irua:152172 Serial 4993  
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Author Cremers, V.; Rampelberg, G.; Barhoum, A.; Walters, P.; Claes, N.; Oliveira, T.M. de; Assche, G.V.; Bals, S.; Dendooven, J.; Detavernier, C. pdf  url
doi  openurl
  Title Oxidation barrier of Cu and Fe powder by Atomic Layer Deposition Type (up) A1 Journal article
  Year 2018 Publication Surface and coatings technology Abbreviated Journal Surf Coat Tech  
  Volume 349 Issue 349 Pages 1032-1041  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Atomic layer deposition (ALD) is a vapor based technique which allows to deposit uniform, conformal films with a thickness control at the atomic scale. In this research, Al 2 O 3 coatings were deposited on micrometer-sized Fe and Cu powder (particles) using the thermal trimethylaluminum (TMA)/ water (H 2 O) process in a rotary pump-type ALD reactor. Rotation of the powder during deposition was required to obtain a pinhole-free ALD coating. The protective nature of the coating was evaluated by quantifying its effectiveness in protecting the metal particles during oxidative annealing treatments. The Al 2 O 3 coated powders were annealed in ambient air while in-situ thermogravimetric analysis (TGA) and in-situ x-ray diffraction (XRD) data were acquired. The thermal stability of a series of Cu and Fe powder with different Al 2 O 3 thicknesses were determined with TGA. In both samples a clear shift in oxidation temperature is visible. For Cu and Fe powder coated with 25 nm Al 2 O 3 , we observed an increase of the oxidation temperature with 300-400°C. For the Cu powder a thin film of only 8 nm is required to obtain an initial increase in oxidation temperature of 200°C. In contrast, for Fe powder a thicker coating of 25 nm is required. In both cases, the oxidation temperature increases with increasing thickness of the Al 2 O 3 coating. These results illustrate that the Al 2 O 3 thin film, deposited by the thermal ALD process (TMA/H 2 O) can be an efficient and pinhole-free barrier layer for micrometer-sized powder particles, provided that the powder is properly agitated during the process to ensure sufficient vapour-solid interaction.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000441492600108 Publication Date 2018-06-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0257-8972 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.589 Times cited 10 Open Access OpenAccess  
  Notes The authors acknowledge financial support from the Strategic Initiative Materials in Flanders (SIM, SBO-FUNC project) and the Special Research Fund BOF of Ghent University (GOA 01G01513). J. D. acknowledges the Research Foundation Flanders (FWO-Vlaanderen) for a postdoctoral fellowship. N.C. and S.B. acknowledge financial support from European Research Council (ERC Starting Grant 335078-COLOURATOMS). The authors acknowledge S. Goeteyn for the assistance in preliminary depositions. (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); ecas_sara Approved Most recent IF: 2.589  
  Call Number EMAT @ emat @c:irua:152174UA @ admin @ c:irua:152174 Serial 4994  
Permanent link to this record
 
 
Author Zhang, Q.-Z.; Wang, W.-Z.; Bogaerts, A. pdf  url
doi  openurl
  Title Importance of surface charging during plasma streamer propagation in catalyst pores Type (up) A1 Journal article
  Year 2018 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 27 Issue 6 Pages 065009  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma catalysis is gaining increasing interest, but the underlying mechanisms are far from understood. Different catalyst materials will have different chemical effects, but in addition, they might also have different dielectric constants, which will affect surface charging, and thus the plasma behavior. In this work, we demonstrate that surface charging plays an important role in the streamer propagation and discharge enhancement inside catalyst pores, and in the plasma distribution along the dielectric surface, and this role greatly depends on the dielectric constant of the material. For εr50, surface charging causes the plasma to spread along the dielectric surface and inside the pores, leading to deeper plasma streamer penetration, while for εr>50 or for metallic coatings, the discharge is more localized, due to very weak surface charging. In addition, at εr=50, the significant surface charge density near the pore entrance causes a large potential drop at the sharp pore edges, which induces a strong electric field and results in most pronounced plasma enhancement near the pore entrance.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000436845700002 Publication Date 2018-06-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 13 Open Access OpenAccess  
  Notes We acknowledge financial support from the European Marie Skłodowska-Curie Individual Fellowship within H2020 (Grant Agreement 702604) and from the TOP-BOF project of the University of Antwerp. This work was carried out in part 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) and the University of Antwerp. Approved Most recent IF: 3.302  
  Call Number PLASMANT @ plasmant @c:irua:152243 Serial 4995  
Permanent link to this record
 
 
Author Pearce, P.E.; Rousse, G.; Karakulina, O.M.; Hadermann, J.; Van Tendeloo, G.; Foix, D.; Fauth, F.; Abakumov, A.M.; Tarascon, J.-M. pdf  url
doi  openurl
  Title β-Na1.7IrO3: A Tridimensional Na-Ion Insertion Material with a Redox Active Oxygen Network Type (up) A1 Journal article
  Year 2018 Publication Chemistry of materials Abbreviated Journal Chem Mater  
  Volume 30 Issue 10 Pages 3285-3293  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The revival of the Na-ion battery concept has prompted an intense search for new high capacity Na-based positive electrodes. Recently, emphasis has been placed on manipulating Na-based layered compounds to trigger the participation of the anionic network. We further explored this direction and show the feasibility of achieving anionic-redox activity in three-dimensional Na-based compounds. A new 3D β-Na1.7IrO3 phase was synthesized in a two-step process, which involves first the electrochemical removal of Li from β-Li2IrO3 to produce β-IrO3, which is subsequently reduced by electrochemical Na insertion. We show that β-Na1.7IrO3 can reversibly uptake nearly 1.3 Na+ per formula unit through an uneven voltage profile characterized by the presence of four plateaus related to structural transitions. Surprisingly, the β-Na1.7IrO3 phase was found to be stable up to 600 °C, while it could not be directly synthesized via conventional synthetic methods. Although these Na-based iridate phases are of limited practical interest, they help to understand how introducing highly polarizable guest ions (Na+) into host rocksalt-derived oxide structures affects the anionic redox mechanism.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000433403800014 Publication Date 2018-05-22  
  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 9.466 Times cited 6 Open Access OpenAccess  
  Notes The authors thank A. Perez for fruitful discussions and his valuable help in synchrotron XRD experiment and Matthieu Courty for carrying out the DSC measurements. The authors also greatly thank Matthieu Saubanère and Marie-Liesse Doublet for valuable discussions on theoretical aspects of this work. This work is based on experiments performed on the Materials Science and Powder Diffraction Beamline at ALBA synchrotron (Proposal 2016091814), Cerdanyola del Vallès, E- 08290 Barcelona, Spain. J.-M.T. acknowledges funding from the European Research Council (ERC) (FP/2014)/ERC Grant- Project 670116-ARPEMA. G.R. acknowledges funding from ANR DeliRedox. O.M.K., J.H., and A.M.A. are grateful to FWO Vlaanderen for financial support under Grant G040116N. Approved Most recent IF: 9.466  
  Call Number EMAT @ emat @c:irua:152048 Serial 4996  
Permanent link to this record
 
 
Author Kumar, N.; Attri, P.; Dewilde, S.; Bogaerts, A. pdf  url
doi  openurl
  Title Inactivation of human pancreatic ductal adenocarcinoma with atmospheric plasma treated media and water: a comparative study Type (up) A1 Journal article
  Year 2018 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 51 Issue 25 Pages 255401  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In recent years, the interest in treating cancer cells with plasma treated media (PTM) and plasma treated water (PTW) has increased tremendously. However, the actions of PTM and PTW are still not entirely understood. For instance, it is not clear whether the action of PTM is due to a modification in proteins/amino acids after plasma treatment of the media, or due to reactive oxygen and nitrogen species (RONS) generated from the plasma, or a combination of both effects. To differentiate between the actions of RONS and modified proteins/amino acids on the treatment of cancer cells, we compared the effects of PTM and PTW on two different pancreatic ductal adenocarcinomas (MiaPaca-2, BxPc3) and pancreatic stellate cells

(PSCs) (hPSC128-SV). PSCs closely interact with cancer cells to create a tumor-promoting environment that stimulates local tumor progression and metastasis. We treated culture media and deionized water with a cold atmospheric plasma (CAP) jet, and subsequently applied this PTM/PTW at various ratios to the pancreatic cancer and PSC cell lines. We evaluated cell death, intracellular ROS concentrations and the mRNA expression profiles of four oxidative stress-related genes, i.e. Mitogen-activated protein kinase 7 (MAPK7), B-cell lymphoma 2 (BCL2), Checkpoint kinase 1 (CHEK1) and DNA damage-inducible transcript 3, also known as C/EBP homologous protein (CHOP). Our findings demonstrate that PTM and PTW have a similar efficacy to kill pancreatic cancer cells, while PTW is slightly more effective in killing PSCs, as compared to PTM. Furthermore, we observed an enhancement of the intracellular ROS concentrations in both pancreatic cancer cells and PSCs. Thus, it is likely that under our experimental conditions, the anti-cancer activity of PTM can be attributed more to the RONS present in the treated liquid, than to the modification of proteins/amino acids in the media. Furthermore, the fact that the chemo-resistant PSCs were killed by PTM/PTW may offer possibilities for new anti-cancer therapies for pancreatic cancer cells, including PSCs.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000434266900001 Publication Date 2018-06-04  
  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 6 Open Access OpenAccess  
  Notes We gratefully acknowledge financial support from the Research Foundation—Flanders (FWO) (grant number 12J5617N) and from the European Marie Skłodowska–Curie Individual Fellowship ‘Anticancer-PAM’ within Horizon2020 (grant number 743546). We also thank Atsushi Masamune (Division of Gastroenterology, Tohoku University Graduate School of Medicine, Sendai, Miyagi Prefecture, Japan) for providing us with human PSCs (hPSC128-SV) for this study. Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:151962 Serial 4997  
Permanent link to this record
 
 
Author Zhang, Y.-R.; Neyts, E.C.; Bogaerts, A. pdf  url
doi  openurl
  Title Enhancement of plasma generation in catalyst pores with different shapes Type (up) A1 Journal article
  Year 2018 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 27 Issue 5 Pages 055008  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma generation inside catalyst pores is of utmost importance for plasma catalysis, as the existence of plasma species inside the pores affects the active surface area of the catalyst available to the plasma species for catalytic reactions. In this paper, the electric field enhancement, and thus the plasma production inside catalyst pores with different pore shapes is studied with a two-dimensional fluid model. The results indicate that the electric field will be significantly enhanced near tip-like structures. In a conical pore with small opening, the strongest electric field appears at the opening and bottom corners of the pore, giving rise to a prominent ionization rate throughout the pore. For a cylindrical pore, the electric field is only enhanced at the bottom corners of the pore, with lower absolute value, and thus the ionization rate inside the pore is only slightly enhanced. Finally, in a conical pore with large opening, the electric field is characterized by a maximum at the bottom of the pore, yielding a similar behavior for the ionization rate. These results demonstrate that the shape of the pore has a significantly influence on the electric field enhancement, and thus modifies the plasma properties.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000432351700002 Publication Date 2018-05-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 11 Open Access OpenAccess  
  Notes This work was supported by the Fund for Scientific Research Flanders (FWO) (Grant No. G.0217.14N) and the Fundamental Research Funds for the Central Universities (Grant No. DUT17LK52). Approved Most recent IF: 3.302  
  Call Number PLASMANT @ plasmant @c:irua:151546 Serial 4998  
Permanent link to this record
 
 
Author Vanraes, P.; Nikiforov, A.; Bogaerts, A.; Leys, C. url  doi
openurl 
  Title Study of an AC dielectric barrier single micro-discharge filament over a water film Type (up) A1 Journal article
  Year 2018 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 8 Issue 1 Pages 10919  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In the last decades, AC powered atmospheric dielectric barrier discharges (DBDs) in air with a liquid electrode have been proposed as a promising plasma technology with versatile applicability in medicine agriculture and water treatment. The fundamental features of the micro-discharge filaments that make up this type of plasma have, however, not been studied yet in sufficient detail. In order to address this need, we investigated a single DBD micro-discharge filament over a water film in a sphere-to-sphere electrode configuration, by means of ICCD imaging and optical emission spectroscopy. When the water film temporarily acts as the cathode, the plasma duration is remarkably long and shows a clear similarity with a resistive barrier discharge, which we attribute to the resistive nature of the water film and the formation of a cathode fall. As another striking difference to DBD with solid electrodes, a constant glow-like plasma is observed at the water surface during the entire duration of the applied voltage cycle, indicating continuous plasma treatment of the liquid. We propose several elementary mechanisms that might underlie the observed unique behavior, based on the specific features of a water electrode.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000439101600018 Publication Date 2018-07-13  
  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 3 Open Access OpenAccess  
  Notes P. Vanraes acknowledges funding by a University of Antwerp BOF grant. Approved Most recent IF: 4.259  
  Call Number PLASMANT @ plasmant @c:irua:152822c:irua:152411 Serial 4999  
Permanent link to this record
 
 
Author Huygh, S.; Bogaerts, A.; Bal, K.M.; Neyts, E.C. pdf  url
doi  openurl
  Title High Coke Resistance of a TiO2Anatase (001) Catalyst Surface during Dry Reforming of Methane Type (up) A1 Journal Article
  Year 2018 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 122 Issue 17 Pages 9389-9396  
  Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;  
  Abstract The resistance of a TiO2 anatase (001) surface to coke formation was studied in the context of dry reforming of methane using density functional theory (DFT) calculations. As carbon atoms act as precursors for coke formation, the resistance to coke formation can be measured by the carbon coverage of the surface. This is related to the stability of different CHx (x = 0−3) species and their rate of hydrogenation and dehydrogenation on the TiO2 surface. Therefore, we studied the reaction mechanisms and their corresponding rates as a function of the temperature for the dehydrogenation of the species on the surface. We found that the stabilities of C and CH are significantly lower than those of CH3 and CH2. The hydrogenation rates of the different species are significantly higher than the dehydrogenation rates in a temperature range of 300−1000 K. Furthermore, we found that dehydrogenation of CH3, CH2, and CH will only occur at appreciable rates starting from 600, 900, and 900 K, respectively. On the basis of these results, it is clear that the anatase (001) surface has a high coke resistance, and it is thus not likely that the surface will become poisoned by coke during dry reforming of methane. As the rate limiting step in dry reforming is the dissociative adsorption of CH4, we studied an alternative approach to thermal catalysis. We found that the temperature threshold for dry reforming is at least 700 K. This threshold temperature may be lowered by the use of plasma-catalysis, where the appreciable rates of adsorption of plasma-generated CHx radicals result in bypassing the rate limiting step of the reaction.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000431723700014 Publication Date 2018-05-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 1 Open Access OpenAccess  
  Notes Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N ; Onderzoeksfonds, Universiteit Antwerpen, 32249 ; Approved Most recent IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:151529c:irua:152816 Serial 5000  
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Author Vanraes, P.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma physics of liquids—A focused review Type (up) A1 Journal article
  Year 2018 Publication Applied physics reviews Abbreviated Journal Appl Phys Rev  
  Volume 5 Issue 3 Pages 031103  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The interaction of plasma with liquids has led to various established industrial implementations as well as promising applications, including high-voltage switching, chemical analysis, nanomaterial synthesis, and plasma medicine. Along with these numerous accomplishments, the physics of plasma in liquid or in contact with a liquid surface has emerged as a bipartite research field, for which we introduce here the term “plasma physics of liquids.” Despite the intensive research

investments during the recent decennia, this field is plagued by some controversies and gaps in knowledge, which might restrict further progress. The main difficulties in understanding revolve around the basic mechanisms of plasma initiation in the liquid phase and the electrical interactions at a plasma-liquid interface, which require an interdisciplinary approach. This review aims to provide the wide applied physics community with a general overview of the field, as well as the opportunities for interdisciplinary research on topics, such as nanobubbles and the floating water bridge, and involving the research domains of amorphous semiconductors, solid state physics, thermodynamics, material science, analytical chemistry, electrochemistry, and molecular dynamics simulations. In addition, we provoke awareness of experts in the field on yet underappreciated question marks. Accordingly, a strategy for future experimental and simulation work is proposed.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000446117000003 Publication Date 2018-07-25  
  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 33 Open Access OpenAccess  
  Notes P. Vanraes acknowledges funding by a University of Antwerp BOF grant. The authors express their gratitude to Professor Dr. Peter Bruggeman (University of Minnesota, USA) for very useful comments on a draft of Sec. III C. P. Vanraes is very grateful to Professor Dr. Lars Pettersson (Stockholm University, Sweden) for the interesting discussions on the microscopic structure of water, to Dr. Xiaolong Deng (National University of Defense Technology, China) for his help with the figures, to Dr. Anton Nikiforov (Ghent University, Belgium) for the help with retrieving the relevant chapter of Ref. 319, and to Dr. Tatiana Nikitenko (Vitebst State Masherov University, Belarus), Katja Nygard (Netherlands), Iryna Kuchakova (Ghent University, Belgium), and Mindaugas Kersys (Lithuania) for their tremendous help with the translation of the corresponding chapter. Approved Most recent IF: 13.667  
  Call Number PLASMANT @ plasmant @c:irua:152823 Serial 5001  
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Author Attri, P.; Han, J.; Choi, S.; Choi, E.H.; Bogaerts, A.; Lee, W. url  doi
openurl 
  Title CAP modifies the structure of a model protein from thermophilic bacteria: mechanisms of CAP-mediated inactivation Type (up) A1 Journal article
  Year 2018 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 8 Issue 1 Pages 10218  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Cold atmospheric plasma (CAP) has great potential for sterilization in the food industry, by deactivation of thermophilic bacteria, but the underlying mechanisms are largely unknown. Therefore, we investigate here whether CAP is able to denature/modify protein from thermophilic bacteria. We focus on MTH1880 (MTH) from Methanobacterium thermoautotrophicum as model protein, which we treated with dielectric barrier discharge (DBD) plasma operating in air for 10, 15 and 20 mins. We analysed the structural changes of MTH using circular dichroism, fluorescence and NMR spectroscopy, as well as the thermal and chemical denaturation, upon CAP treatment. Additionally, we performed molecular dynamics (MD) simulations to determine the stability, flexibility and solvent accessible surface area (SASA) of both the native and oxidised protein.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000437414500004 Publication Date 2018-06-29  
  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 6 Open Access OpenAccess  
  Notes We gratefully acknowledge the European Marie Skłodowska-Curie Individual Fellowship “Anticancer-PAM” within Horizon2020 (grant number 743546). This work was also supported by NRF-2017R1A2B2008483 to W.L. through the National Research Foundation of Korea (NRF) and BK+ program (J.H.). E.H.C. acknowledges the NRF (NRF-2016K1A4A3914113 and No. 20100027963). 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 UA. Approved Most recent IF: 4.259  
  Call Number PLASMANT @ plasmant @c:irua:152817c:irua:152431 Serial 5002  
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Author Shaw, P.; Kumar, N.; Kwak, H.S.; Park, J.H.; Uhm, H.S.; Bogaerts, A.; Choi, E.H.; Attri, P. url  doi
openurl 
  Title Bacterial inactivation by plasma treated water enhanced by reactive nitrogen species Type (up) A1 Journal article
  Year 2018 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 8 Issue 1 Pages 11268  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract There is a growing body of literature that recognizes the importance of plasma treated water (PTW)for inactivation of microorganism. However, very little attention has been paid to the role of reactive nitrogen species (RNS) in deactivation of bacteria. The aim of this study is to explore the role of RNS in bacterial killing, and to develop a plasma system with increased sterilization efficiency. To increase the concentration of reactive oxygen and nitrogen species (RONS) in solution, we have used vapor systems (DI water/HNO3 at different wt%) combined with plasma using N2 as working gas. The results show that the addition of the vapor system yields higher RONS contents. Furthermore, PTW produced by N2 + 0.5 wt% HNO3 vapor comprises a large amount of both RNS and ROS, while PTW created by N2 + H2O vapor consists of a large amount of ROS, but much less RNS. Interestingly, we observed more deactivation of E. Coli with PTW created by N2 + 0.5 wt% HNO3 vapor plasma as compared to PTW generated by the other plasma systems. This work provides new insight into the role of RNS along with ROS for deactivation of bacteria.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000439805700029 Publication Date 2018-07-20  
  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 17 Open Access OpenAccess  
  Notes We gratefully acknowledge the Leading Foreign Research Institute Recruitment program (Grant # NRF- 2016K1A4A3914113) throughout the Basic Science Research Program of the National Research Foundation (NRF) of Korea and in part by Kwangwoon University 2018. JHP thanks to NRF Grant No. NRF- 2017R1D1A1B03033495. We also acknowledge financial support from the Research Foundation – Flanders (FWO) (Grant Number 12J5617N) and from the European Marie Skłodowska-Curie Individual Fellowship “Anticancer-PAM” within Horizon 2020 (Grant Number 743546). Approved Most recent IF: 4.259  
  Call Number PLASMANT @ plasmant @c:irua:152821 Serial 5003  
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Author Fatermans, J.; den Dekker, A. J.; Müller-Caspary, K.; Lobato, I.; O’Leary, C. M.; Nellist, P. D.; Van Aert, S. url  doi
openurl 
  Title Single Atom Detection from Low Contrast-to-Noise Ratio Electron Microscopy Images Type (up) A1 Journal article
  Year 2018 Publication Physical review letters Abbreviated Journal Phys Rev Lett  
  Volume 121 Issue 5 Pages 056101  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab  
  Abstract Single atom detection is of key importance to solving a wide range of scientific and technological problems. The strong interaction of electrons with matter makes transmission electron microscopy one of the most promising techniques. In particular, aberration correction using scanning transmission electron microscopy has made a significant step forward toward detecting single atoms. However, to overcome radiation damage, related to the use of high-energy electrons, the incoming electron dose should be kept low enough. This results in images exhibiting a low signal-to-noise ratio and extremely weak contrast, especially for light-element nanomaterials. To overcome this problem, a combination of physics-based model fitting and the use of a model-order selection method is proposed, enabling one to detect single atoms with high reliability.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000440143200007 Publication Date 2018-07-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-9007 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.462 Times cited 6 Open Access OpenAccess  
  Notes The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through Project fundings (No. WO.010.16N, No. G.0368.15N, No. G.0502.18N). The authors are grateful to M. Van Bael and P. Lievens (KU Leuven) and to L. M. Liz-Marzán (CIC biomaGUNE and Ikerbasque) for providing the samples. This project has received funding from the European Research Council (ERC) under the European Unions Horizon 2020 research and innovation programme (Grant Agreement No. 770887). Approved Most recent IF: 8.462  
  Call Number EMAT @ emat @c:irua:152819 Serial 5004  
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Author Razzokov, J.; Yusupov, M.; Cordeiro, R.M.; Bogaerts, A. pdf  url
doi  openurl
  Title Atomic scale understanding of the permeation of plasma species across native and oxidized membranes Type (up) A1 Journal article
  Year 2018 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 51 Issue 36 Pages 365203  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Cold atmospheric plasmas (CAPs) have attracted significant interest for their potential benefits in medical applications, including cancer therapy. The therapeutic effects of CAPs are related to reactive oxygen and nitrogen species (ROS and RNS) present in the plasma. The impact of ROS has been extensively studied, but the role of RNS in CAP-treatment remains poorly understood at the molecular level. Here, we investigate the permeation of RNS and ROS across native and oxidized phospholipid bilayers (PLBs) by means of computer simulations. The results reveal significantly lower free energy barriers for RNS (i.e. NO, NO2, N2O4) and O3 compared to hydrophilic ROS, such as OH, HO2 and H2O2. This suggests that the investigated RNS and O3 can permeate more easily through both native and oxidized PLBs in comparison to hydrophilic ROS, indicating their potentially important role in plasma medicine.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000441182400002 Publication Date 2018-08-08  
  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 10 Open Access OpenAccess  
  Notes M Y gratefully acknowledges financial support from the Research Foundation—Flanders (FWO), grant 1200216N. 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 UA. RMC thanks FAPESP and CNPq for financial support (grants 2012/50680-5 and 459270/2014-1, respectively). Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:152824 Serial 5005  
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Author De Backer, J.; Razzokov, J.; Hammerschmid, D.; Mensch, C.; Hafideddine, Z.; Kumar, N.; van Raemdonck, G.; Yusupov, M.; Van Doorslaer, S.; Johannessen, C.; Sobott, F.; Bogaerts, A.; Dewilde, S. pdf  url
doi  openurl
  Title The effect of reactive oxygen and nitrogen species on the structure of cytoglobin: A potential tumor suppressor Type (up) A1 Journal article
  Year 2018 Publication Redox Biology Abbreviated Journal Redox Biol  
  Volume 19 Issue Pages 1-10  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Molecular Spectroscopy (MolSpec)  
  Abstract Many current anti-cancer therapies rely on increasing the intracellular reactive oxygen and nitrogen species (RONS) contents with the aim to induce irreparable damage, which subsequently results in tumor cell death. A novel tool in cancer therapy is the use of cold atmospheric plasma (CAP), which has been found to be very effective in the treatment of many different cancer cell types in vitro as well as in vivo, mainly through the vast generation of RONS. One of the key determinants of the cell's fate will be the interaction of RONS, generated by CAP, with important proteins, i.e. redox-regulatory proteins. One such protein is cytoglobin (CYGB), a recently discovered globin proposed to be involved in the protection of the cell against oxidative stress. In this study, the effect of plasma-produced RONS on CYGB was investigated through the treatment of CYGB with CAP for different treatment times. Spectroscopic analysis of CYGB showed that although chemical modifications occur, its secondary structure remains intact. Mass spectrometry experiments identified these modifications as oxidations of mainly sulfur-containing and aromatic amino acids. With longer treatment time, the treatment was also found to induce nitration of the heme. Furthermore, the two surface-exposed cysteine residues of CYGB were oxidized upon treatment, leading to the formation of intermolecular disulfide bridges, and potentially also intramolecular disulfide bridges. In addition, molecular dynamics and docking simulations confirmed, and further show, that the formation of an intramolecular disulfide bond, due to oxidative conditions, affects the CYGB 3D structure, thereby opening the access to the heme group, through gate functioning of His117. Altogether, the results obtained in this study (1) show that plasma-produced RONS can extensively oxidize proteins and (2) that the oxidation status of two redox-active cysteines lead to different conformations of CYGB.  
  Address  
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  Publisher Place of Publication Editor  
  Language Wos 000449722100002 Publication Date 2018-07-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2213-2317 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.337 Times cited Open Access OpenAccess  
  Notes M.Y. and N.K. gratefully acknowledge financial support from the Research Foundation – Flanders (FWO), Grant nos. 1200216N and 12J5617N. 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). C.M acknowledges the financial support provided by the Flemish Community and the University of Antwerp (BOF-NOI) for the pre-doctoral scholarship is under grant number/project ID: 28465. S.V.D., S. D. and Z.H. acknowledge the FWO (Grant G.0687.13) and the GOA-BOF UA 2013–2016 (project-ID 28312) for funding. 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 Research Foundation – Flanders (FWO) and the Flemish Government – department EWI. Approved Most recent IF: 6.337  
  Call Number PLASMANT @ plasmant @c:irua:152818 Serial 5006  
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Author van den Bos, K.H.W.; Altantzis, T.; De Backer, A.; Van Aert, S.; Bals, S. pdf  url
doi  openurl
  Title Recent breakthroughs in scanning transmission electron microscopy of small species Type (up) A1 Journal article
  Year 2018 Publication Advances in Physics: X Abbreviated Journal Advances in Physics: X  
  Volume 3 Issue 3 Pages 1480420  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Over the last decade, scanning transmission electron microscopy has become one of the most powerful tools to characterise nanomaterials at the atomic scale. Often, the ultimate goal is to retrieve the three-dimensional structure, which is very challenging since small species are typically sensitive to electron irradiation. Nevertheless, measuring individual atomic positions is crucial to understand the relation between the structure and physicochemical properties of these (nano)materials. In this review, we highlight the latest approaches that are available to reveal the 3D atomic structure of small species. Finally, we will provide an outlook and will describe future challenges where the limits of electron microscopy will be pushed even further.  
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  Language Wos 000441619500001 Publication Date 2018-08-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2374-6149 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 8 Open Access OpenAccess  
  Notes This work was supported by the Research Foundation Flanders (FWO, Belgium) under Grant G.0368.15N, G.0369.15N, and G.0267.18N, by personal FWO Grants to K. H. W. van den Bos, T. Altantzis, and A. De Backer, and the European Research Council under Grant 335078 COLOURATOM to S. Bals. The authors would like to thank the colleagues who have contributed to this work over the years, including A. M. Abakumov, K. J. Batenburg, E. Countiño-Gonzalez, C. de Mello Donega, R. Erni, J. J. Geuchies, B. Goris, J. Hofkens, L. Jones, P. Lievens, L. M. Liz-Marzán, I. Lobato, G. T. Martinez, P. D. Nellist, B. Partoens, M. B. J. Roeffaers, M.D. Rossell, B. Schoeters, M. J. Van Bael, W. van der Stam, M. van Huis, G. Van Tendeloo, D. Vanmaekelbergh, and N. Winckelmans. (ROMEO:green; preprint:; postprint:can ; pdfversion:can); saraecas; ECAS_Sara; Approved Most recent IF: NA  
  Call Number EMAT @ emat @c:irua:152820UA @ admin @ c:irua:152820 Serial 5007  
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Author Yusupov, M.; Lackmann, J.-W.; Razzokov, J.; Kumar, S.; Stapelmann, K.; Bogaerts, A. pdf  url
doi  openurl
  Title Impact of plasma oxidation on structural features of human epidermal growth factor Type (up) A1 Journal article
  Year 2018 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym  
  Volume 15 Issue 8 Pages 1800022  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We perform computer simulations supported by experiments to investigate the oxidation of an important signaling protein, that is, human epidermal growth factor (hEGF), caused by cold atmospheric plasma (CAP) treatment. Specifically, we study the conformational changes of hEGF with different degrees of oxidation, to mimic short and long CAP treatment times. Our results indicate that the oxidized structures become more flexible, due to their conformational changes and breakage of the disulfide bonds, especially at higher oxidation degrees. MM/GBSA calculations reveal that an increasing oxidation level leads to a lower binding free energy of hEGF with its receptor. These results help to understand the fundamentals of the use of CAP for wound healing versus cancer treatment at short and longer treatment times.  
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  Language Wos 000441895700004 Publication Date 2018-05-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.846 Times cited 7 Open Access Not_Open_Access  
  Notes Fonds Wetenschappelijk Onderzoek, 1200216N ; Bundesministerium für Bildung und Forschung, 03Z22DN12 ; Approved Most recent IF: 2.846  
  Call Number PLASMANT @ plasmant @c:irua:152815 Serial 5008  
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Author Shi, W.; Callewaert, V.; Barbiellini, B.; Saniz, R.; Butterling, M.; Egger, W.; Dickmann, M.; Hugenschmidt, C.; Shakeri, B.; Meulenberg, R. W.; Brück, E.; Partoens, B.; Bansil, A.; Eijt, S.W. H. pdf  url
doi  openurl
  Title Nature of the Positron State in CdSe Quantum Dots Type (up) A1 Journal article
  Year 2018 Publication Physical review letters Abbreviated Journal Phys Rev Lett  
  Volume 121 Issue 5 Pages 057401  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Previous studies have shown that positron-annihilation spectroscopy is a highly sensitive probe of the electronic structure and surface composition of ligand-capped semiconductor quantum dots (QDs) embedded in thin films. The nature of the associated positron state, however, whether the positron is confined inside the QDs or localized at their surfaces, has so far remained unresolved. Our positron-annihilation lifetime spectroscopy studies of CdSe QDs reveal the presence of a strong lifetime component in the narrow range of 358–371 ps, indicating abundant trapping and annihilation of positrons at the surfaces of the QDs. Furthermore, our ab initio calculations of the positron wave function and lifetime employing a recent formulation of the weighted density approximation demonstrate the presence of a positron surface state and predict positron lifetimes close to experimental values. Our study thus resolves the long-standing question regarding the nature of the positron state in semiconductor QDs and opens the way to extract quantitative information on surface composition and ligand-surface interactions of colloidal semiconductor QDs through highly sensitive positron-annihilation techniques.  
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  Language Wos 000440635300012 Publication Date 2018-08-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-9007 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.462 Times cited 6 Open Access  
  Notes The work at Delft University of Technology was supported by the China Scholarship Council (CSC) grant of W. S. We acknowledge financial support for this research from ADEM, A green Deal in Energy Materials of the Ministry of Economic Affairs of The Netherlands. The PALS study is based upon experiments performed at the PLEPS instrument of the NEPOMUC facility at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany, and was supported by the European Commission under the 7th Framework Program, Key Action: Strengthening the European Research Area, Research Infrastructures, Contract No. 226507, NMI3. The work at the University of Maine was supported by the National Science Foundation under Grant No. DMR-1206940. V. C. and R. S. were supported by the FWO-Vlaanderen through Project No. G. 0224.14N. Computational resources and services used in this work were in part provided 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 (EWI Department). The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences Grant No. DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s Advanced Scientific Computation Center (ASCC), the National Energy Research Scientific Computing Center (NERSC) through DOE Grant No. DE-AC02-05CH11231, and support (functionals for modeling positron spectros- copies of layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. Approved Most recent IF: 8.462  
  Call Number CMT @ cmt @c:irua:152999UA @ admin @ c:irua:152999 Serial 5009  
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Author Amini, M.N.; Altantzis, T.; Lobato, I.; Grzelczak, M.; Sánchez-Iglesias, A.; Van Aert, S.; Liz-Marzán, L.M.; Partoens, B.; Bals, S.; Neyts, E.C. url  doi
openurl 
  Title Understanding the Effect of Iodide Ions on the Morphology of Gold Nanorods Type (up) A1 Journal article
  Year 2018 Publication Particle and particle systems characterization Abbreviated Journal Part Part Syst Char  
  Volume 35 Issue 35 Pages 1800051  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The presence of iodide ions during the growth of gold nanorods strongly affects the shape of the final products, which is proposed to be due to selective iodide adsorption on certain crystallographic facets. Therefore, a detailed structural and morphological characterization of the starting rods is crucial toward understanding this effect. Electron tomography is used to determine the crystallographic indices of the lateral facets of gold nanorods, as well as those present at the tips. Based on this information, density functional theory calculations are used to determine the surface and interface energies of the observed facets and provide insight into the relationship between the amount of iodide ions in the growth solution and the final morphology of anisotropic gold nanoparticles.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000441893400002 Publication Date 2018-06-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0934-0866 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.474 Times cited 6 Open Access OpenAccess  
  Notes This work was supported by the European Research Council (grant 335078 COLOURATOM to S.B.). T.A., S.V.A. S.B. and E.C.N., acknowledge funding from the Research Foundation Flanders (FWO, Belgium), through project funding (G.0218.14N and G.0369.15N) and a postdoctoral grant to T.A. L.M.L.-M. and M.G. acknowledge funding from the Spanish Ministerio de Economía y Competitividad (grant MAT2013-46101-R). Mozhgan N. Amini and Thomas Altantzis contributed equally to this work. (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara Approved Most recent IF: 4.474  
  Call Number EMAT @ emat @c:irua:152998UA @ admin @ c:irua:152998 Serial 5010  
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Author Peters, J.L.; Altantzis, T.; Lobato, I.; Jazi, M.A.; van Overbeek, C.; Bals, S.; Vanmaekelbergh, D.; Sinai, S.B. url  doi
openurl 
  Title Mono- and Multilayer Silicene-Type Honeycomb Lattices by Oriented Attachment of PbSe Nanocrystals: Synthesis, Structural Characterization, and Analysis of the Disorder Type (up) A1 Journal article
  Year 2018 Publication Chemistry of materials Abbreviated Journal Chem Mater  
  Volume 30 Issue 30 Pages 4831-4837  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Nanocrystal (NC) solids are commonly prepared from nonpolar organic NC suspensions. In many cases, the capping on the NC surface is preserved and forms a barrier between the NCs. More recently, superstructures with crystalline connections between the NCs, implying the removal of the capping, have been reported, too. Here, we present large-scale uniform superstructures of attached PbSe NCs with a silicene-type honeycomb geometry, resulting from solvent evaporation under nearly reversible conditions. We also prepared multilayered silicene honeycomb structures by using larger amounts of PbSe NCs. We show that the two-dimensional silicene superstructures can be seen as a crystallographic slice from a 3-D simple cubic structure. We describe the disorder in the silicene lattices in terms of the nanocrystals position and their atomic alignment. The silicene honeycomb sheets are large enough to be used in transistors and optoelectronic devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000440105500042 Publication Date 2018-07-24  
  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 9.466 Times cited 33 Open Access OpenAccess  
  Notes The authors acknowledge funding from the European Commission (Grant EUSMI 731019). S.B. acknowledges funding from the European Research Council (Grant 335078 COLOURATOM). T.A. acknowledges a postdoctoral grant from the Research Foundation Flanders (FWO). The authors acknowledge financial support from the European Commission under the Horizon 2020 Programme by means of the Grant Agreement No. 731019 EUSMI. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ecas_sara Approved Most recent IF: 9.466  
  Call Number EMAT @ emat @c:irua:152997UA @ admin @ c:irua:152997 Serial 5011  
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Author Vanherck, J.; Sorée, B.; Magnus, W. pdf  doi
openurl 
  Title Anisotropic bulk and planar Heisenberg ferromagnets in uniform, arbitrarily oriented magnetic fields Type (up) A1 Journal article
  Year 2018 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 30 Issue 27 Pages 275801  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Today, further downscaling of mobile electronic devices poses serious problems, such as energy consumption and local heat dissipation. In this context, spin wave majority gates made of very thin ferromagnetic films may offer a viable alternative. However, similar downscaling of magnetic thin films eventually enforces the latter to operate as quasi-2D magnets, the magnetic properties of which are not yet fully understood, especially those related to anisotropies and external magnetic fields in arbitrary directions. To this end, we have investigated the behaviour of an easy-plane and easy-axis anisotropic ferromagnet-both in two and three dimensions-subjected to a uniform magnetic field, applied along an arbitrary direction. In this paper, a spin-1/2 Heisenberg Hamiltonian with anisotropic exchange interactions is solved using double-time temperature-dependent Green's functions and the Tyablikov decoupling approximation. We determine various magnetic properties such as the Curie temperature and the magnetization as a function of temperature and the applied magnetic field, discussing the impact of the system's dimensionality and the type of anisotropy. The magnetic reorientation transition taking place in anisotropic Heisenberg ferromagnets is studied in detail. Importantly, spontaneous magnetization is found to be absent for easy-plane 2D spin systems with short range interactions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000434980600001 Publication Date 2018-05-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited Open Access  
  Notes ; ; Approved Most recent IF: 2.649  
  Call Number UA @ lucian @ c:irua:151945UA @ admin @ c:irua:151945 Serial 5012  
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Author Gauquelin, N.; Zhang, H.; Zhu, G.; Wei, J.Y.T.; Botton, G.A. url  doi
openurl 
  Title Atomic-scale identification of novel planar defect phases in heteroepitaxial YBa2Cu3O7-\delta thin films Type (up) A1 Journal article
  Year 2018 Publication AIP advances Abbreviated Journal Aip Adv  
  Volume 8 Issue 5 Pages 055022  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract We have discovered two novel types of planar defects that appear in heteroepitaxial YBa2Cu3O7-delta(YBCO123) thin films, grown by pulsed-laser deposition (PLD) either with or without a La2/3Ca1/3MnO3 (LCMO) overlayer, using the combination of highangle annular dark-field scanning transmission electron microscopy (HAADF-STEM) imaging and electron energy loss spectroscopy (EELS) mapping for unambiguous identification. These planar lattice defects are based on the intergrowth of either a BaO plane between two CuO chains or multiple Y-O layers between two CuO2 planes, resulting in non-stoichiometric layer sequences that could directly impact the high-Tc superconductivity. (C) 2018 Author(s).  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication Melville, NY Editor  
  Language Wos 000433954000022 Publication Date 2018-05-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2158-3226 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.568 Times cited 1 Open Access OpenAccess  
  Notes ; We are thankful to Julia Huang for FIB TEM sample preparation. This work is supported by NSERC (through Discovery Grants to GAB and JYTW) and CIFAR. The electron microscopy work was carried out at the Canadian Centre for Electron Microscopy, a National Facility supported by McMaster University, the Canada Foundation for Innovation and NSERC. N.G. acknowledges H. Idrissi for useful discussions. ; Approved Most recent IF: 1.568  
  Call Number UA @ lucian @ c:irua:152063 Serial 5013  
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Author Bizindavyi, J.; Verhulst, A.S.; Smets, Q.; Verreck, D.; Sorée, B.; Groeseneken, G. url  doi
openurl 
  Title Band-Tails Tunneling Resolving the Theory-Experiment Discrepancy in Esaki Diodes Type (up) A1 Journal article
  Year 2018 Publication IEEE journal of the Electron Devices Society Abbreviated Journal Ieee J Electron Devi  
  Volume 6 Issue 1 Pages 633-641  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Discrepancies exist between the theoretically predicted and experimentally measured performance of band-to-band tunneling devices, such as Esaki diodes and tunnel field-effect transistors (TFETs). We resolve this discrepancy for highly-doped, direct-bandgap Esaki diodes by successfully calibrating a semi-classical model for high-doping-induced ballistic band-tails tunneling currents at multiple temperatures with two In0.53Ga0.47As Esaki diodes using their SIMS doping profiles, C-V characteristics and their forward-bias current density in the negative differential resistance (NDR) regime. The current swing in the NDR regime is shown not to be linked to the band-tails Urbach energy. We further demonstrate theoretically that the calibrated band-tails contribution is also the dominant band-tails contribution to the subthreshold swing of the corresponding TFETs. Lastly, we verify that the presented procedure is applicable to all direct-bandgap semiconductors by successfully applying it to InAs Esaki diodes in literature.  
  Address  
  Corporate Author Thesis  
  Publisher IEEE, Electron Devices Society Place of Publication New York, N.Y. Editor  
  Language Wos 000435505000013 Publication Date 2018-05-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2168-6734 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.141 Times cited 5 Open Access  
  Notes ; J. Bizindavyi gratefully acknowledges FWO-Vlaanderen for a Strategic Basic Research PhD fellowship. ; Approved Most recent IF: 3.141  
  Call Number UA @ lucian @ c:irua:152097UA @ admin @ c:irua:152097 Serial 5014  
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Author Dimitrievska, M.; Shea, P.; Kweon, K.E.; Bercx, M.; Varley, J.B.; Tang, W.S.; Skripov, A.V.; Stavila, V.; Udovic, T.J.; Wood, B.C. pdf  url
doi  openurl
  Title Carbon Incorporation and Anion Dynamics as Synergistic Drivers for Ultrafast Diffusion in Superionic LiCB11H12 and NaCB11H12 Type (up) A1 Journal article
  Year 2018 Publication Advanced energy materials Abbreviated Journal Adv Energy Mater  
  Volume 8 Issue 15 Pages 1703422  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The disordered phases of LiCB11H12 and NaCB11H12 possess superb superionic conductivities that make them suitable as solid electrolytes. In these materials, cation diffusion correlates with high orientational mobilities of the CB11H12- anions; however, the precise relationship has yet to be demonstrated. In this work, ab initio molecular dynamics and quasielastic neutron scattering are combined to probe anion reorientations and their mechanistic connection to cation mobility over a range of timescales and temperatures. It is found that anions do not rotate freely, but rather transition rapidly between orientations defined by the cation sublattice symmetry. The symmetry-breaking carbon atom in CB11H12- also plays a critical role by perturbing the energy landscape along the instantaneous orientation of the anion dipole, which couples fluctuations in the cation probability density directly to the anion motion. Anion reorientation rates exceed 3 x 10(10) s(-1), suggesting the underlying energy landscape fluctuates dynamically on diffusion-relevant timescales. Furthermore, carbon is found to modify the orientational preferences of the anions and aid rotational mobility, creating additional symmetry incompatibilities that inhibit ordering. The results suggest that synergy between the anion reorientational dynamics and the carbon-modified cation-anion interaction accounts for the higher ionic conductivity in CB11H12- salts compared with B12H122-.  
  Address  
  Corporate Author Thesis  
  Publisher WILEY-VCH Verlag GmbH & Co. Place of Publication Weinheim Editor  
  Language Wos 000434031400026 Publication Date 2018-02-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1614-6832; 1614-6840 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 16.721 Times cited 20 Open Access OpenAccess  
  Notes ; This work was performed in part under the auspices of the U.S. Department of Energy at Lawrence Livermore National Laboratory (LLNL) under Contract No. DE-AC52-07NA27344 and funded by Laboratory Directed Research and Development Grant 15-ERD-022. Computing support came from the LLNL Institutional Computing Grand Challenge program. This work was also performed in part within the assignment of the Russian Federal Agency of Scientific Organizations (program “Spin” No. 01201463330). The authors gratefully acknowledge support from the Russian Foundation for Basic Research under Grant No. 15-03-01114 and the Ural Branch of the Russian Academy of Sciences under Grant No. 15-9-2-9. A.V.S. gratefully acknowledges travel support from CRDF Global in conjunction with this work under Grant No. FSCX-15-61826-0. M.D. gratefully acknowledges research 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. DE-AC36-08GO28308. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. This work utilized facilities supported in part by the National Science Foundation under Agreement No. DMR-1508249. The views, opinions, findings, and conclusions stated herein are those of the authors and do not necessarily reflect those of CRDF Global, or 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. ; Approved Most recent IF: 16.721  
  Call Number UA @ lucian @ c:irua:152045 Serial 5015  
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