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Author | Bogaerts, A.; Yusupov, M.; Razzokov, J.; Van der Paal, J. | ||||
Title | Plasma for cancer treatment: How can RONS penetrate through the cell membrane? Answers from computer modeling | Type | A1 Journal article | ||
Year | 2019 | Publication | Frontiers of Chemical Science and Engineering | Abbreviated Journal | Front Chem Sci Eng |
Volume | Issue | Pages | |||
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma is gaining increasing interest for cancer treatment, but the underlying mechanisms are not yet fully understood. Using computer simulations at the molecular level, we try to gain better insight in how plasma-generated reactive oxygen and nitrogen species (RONS) can penetrate through the cell membrane. Specifically, we compare the permeability of various (hydrophilic and hydrophobic) RONS across both oxidized and nonoxidized cell membranes. We also study pore formation, and how it is hampered by higher concentrations of cholesterol in the cell membrane, and we illustrate the much higher permeability of H2O2 through aquaporin channels. Both mechanisms may explain the selective cytotoxic effect of plasma towards cancer cells. Finally, we also discuss the synergistic effect of plasma-induced oxidation and electric fields towards pore formation. Keywords plasma medicine, cancer treatment, computer modelling, cell membrane, reactive oxygen and nitrogen species |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000468848400004 | Publication Date | 2019-03-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2095-0179 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.712 | Times cited | 5 | Open Access | Not_Open_Access: Available from 23.05.2020 |
Notes | We acknowledge financial support from the Research Foundation–Flanders (FWO; Grant Nos. 1200216N and 11U5416N). 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. We are also very thankful to R. Cordeiro for the very interesting discussions. | Approved | Most recent IF: 1.712 | ||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:159977 | Serial | 5172 | ||
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Author | Ramakers, M.; Heijkers, S.; Tytgat, T.; Lenaerts, S.; Bogaerts, A. | ||||
Title | Combining CO2 conversion and N2 fixation in a gliding arc plasmatron | Type | A1 Journal article | ||
Year | 2019 | Publication | Journal of CO2 utilization | Abbreviated Journal | J Co2 Util |
Volume | 33 | Issue | Pages | 121-130 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | Industry needs a flexible and efficient technology to convert CO2 into useful products, which fits in the Carbon Capture and Utilization (CCU) philosophy. Plasma technology is intensively being investigated for this purpose. A promising candidate is the gliding arc plasmatron (GAP). Waste streams of CO2 are often not pure and contain N2 as important impurity. Therefore, in this paper we provide a detailed experimental and computational study of the combined CO2 and N2 conversion in a GAP. Is it possible to take advantage of the presence of N2 in the mixture and to combine CO2 conversion with N2 fixation? Our experiments and simulations reveal that N2 actively contributes to the process of CO2 conversion, through its vibrational levels. In addition, NO and NO2 are formed, with concentrations around 7000 ppm, which is slightly too low for valorization, but by improving the reactor design it must be possible to further increase their concentrations. Other NO-based molecules, in particular the strong greenhouse gas N2O, are not formed in the GAP, which is an important result. We also compare our results with those obtained in other plasma reactors to clarify the differences in underlying plasma processes, and to demonstrate the superiority of the GAP. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000487274100013 | Publication Date | 2019-05-22 | |
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 | 3 | Open Access | Not_Open_Access: Available from 23.05.2021 |
Notes | Fund for Scientific Research Flanders, G.0383.16N ; Excellence of Science program of the Fund for Scientific Research, G0F9618N ; Hercules Foundation, the Flemish Government; UAntwerpen; We acknowledge financial support from the Fund for Scientific Research Flanders (FWO; Grant no. G.0383.16N) and the Excellence of Science program of the Fund for Scientific Research (FWO-FNRS; Grant no. G0F9618N; 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 Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Finally, we also want to thank Dr. Ramses Snoeckx for the very interesting discussions, and A. Fridman and A. Rabinovich for developing the GAP. | Approved | Most recent IF: 4.292 | ||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:159984 | Serial | 5173 | ||
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Author | Heijkers, S.; Martini, L.M.; Dilecce, G.; Tosi, P.; Bogaerts, A. | ||||
Title | Nanosecond Pulsed Discharge for CO2Conversion: Kinetic Modeling To Elucidate the Chemistry and Improve the Performance | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 123 | Issue | 19 | Pages | 12104-12116 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We study the mechanisms of CO2 conversion in a nanosecond repetitively pulsed (NRP) discharge, by means of a chemical kinetics model. The calculated conversions and energy efficiencies are in reasonable agreement with experimental results over a wide range of specific energy input values, and the same applies to the evolution of gas temperature and CO2 conversion as a function of time in the afterglow, indicating that our model provides a realistic picture of the underlying mechanisms in the NRP discharge and can be used to identify its limitations and thus to suggest further improvements. Our model predicts that vibrational excitation is very important in the NRP discharge, explaining why this type of plasma yields energy-efficient CO2 conversion. A significant part of the CO2 dissociation occurs by electronic excitation from the lower vibrational levels toward repulsive electronic states, thus resulting in dissociation. However, vibration−translation (VT) relaxation (depopulating the higher vibrational levels) and CO + O recombination (CO + O + M → CO2 + M), as well as mixing of the converted gas with fresh gas entering the plasma in between the pulses, are limiting factors for the conversion and energy efficiency. Our model predicts that extra cooling, slowing down the rate of VT relaxation and of the above recombination reaction, thus enhancing the contribution of the highest vibrational levels to the overall CO2 dissociation, can further improve the performance of the NRP discharge for energy-efficient CO2 conversion. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000468368800009 | Publication Date | 2019-05-16 | |
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 | 4 | Open Access | Not_Open_Access: Available from 26.04.2020 |
Notes | Fonds Wetenschappelijk Onderzoek, G.0383.16N ; The authors acknowledge financial support from the Fund for Scientific Research, Flanders (FWO; Grant no. G.0383.16N). | Approved | Most recent IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:159976 | Serial | 5174 | ||
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Author | Vanrompay, H.; Béché, A.; Verbeeck, J.; Bals, S. | ||||
Title | Experimental Evaluation of Undersampling Schemes for Electron Tomography of Nanoparticles | Type | A1 Journal article | ||
Year | 2019 | Publication | Particle and particle systems characterization | Abbreviated Journal | Part Part Syst Char |
Volume | 36 | Issue | 36 | Pages | 1900096 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | One of the emerging challenges in the field of 3D characterization of nanoparticles by electron tomography is to avoid degradation and deformation of the samples during the acquisition of a tilt series. In order to reduce the required electron dose, various undersampling approaches have been proposed. These methods include lowering the number of 2D projection images, reducing the probe current during the acquisition, and scanning a smaller number of pixels in the 2D images. A comparison is made between these approaches based on tilt series acquired for a gold nanoparticle. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000477679400014 | Publication Date | 2019-05-29 | |
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 | 12 | Open Access | Not_Open_Access |
Notes | H.V. acknowledges financial support by the Research Foundation Flanders (FWO Grant No. 1S32617N). A.B. and J.V. acknowledge FWO project 6093417N “Compressed sensing enabling low dose imaging in STEM.” The authors thank G. González-Rubio, A. Sánchez-Iglesias, and L.M. Liz-Marzán for provision of the samples. | Approved | Most recent IF: 4.474 | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:159986 | Serial | 5175 | ||
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Author | Montero-Sistiaga, M.L.; Pourbabak, S.; Van Humbeeck, J.; Schryvers, D.; Vanmeensel, K. | ||||
Title | Microstructure and mechanical properties of Hastelloy X produced by HP-SLM (high power selective laser melting) | Type | A1 Journal article | ||
Year | 2019 | Publication | Materials & design | Abbreviated Journal | Mater Design |
Volume | 165 | Issue | Pages | 107598 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | In order to increase the production rate during selective laser melting (SLM), a high power laser with a large beam diameter is used to build fully dense Hastelloy X parts. Compared to SLM with a low power and small diameter beam, the productivity was increased from 6 mm3/s to 16 mm3/s, i.e. 2.6 times faster. Besides the productivity benefit, the influence of the use of a high power laser on the rapid solidification microstructure and concomitant material properties is highlighted. The current paper compares the microstructure and tensile properties of Hastelloy X built with low and high power lasers. The use of a high power laser results in wider and shallower melt pools inducing an enhanced morphological and crystallographic texture along the building direction (BD). In addition, the increased heat input results in coarser sub-grains or high density dislocation walls for samples processed with a high power laser. Additionally, the influence of hot isostatic pressing (HIP) as a post-processing technique was evaluated. After HIP, the tensile fracture strain increased as compared to the strain in the as-built state and helped in obtaining competitive mechanical properties as compared to conventionally processed Hastelloy X parts. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000458259300020 | Publication Date | 2019-01-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0264-1275 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.364 | Times cited | 15 | Open Access | OpenAccess |
Notes | This research was supported by the ENGIE Research and Technology Division. The authors acknowledge ENGIE Research and Technology Division for the use of the SLM280HL machine. S.P. likes to thank the Flemish Science Foundation FWO for financial support under Project G.0366.15N. | Approved | Most recent IF: 4.364 | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:157469 | Serial | 5176 | ||
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Author | Pourbabak, S.; Orekhov, A.; Samaee, V.; Verlinden, B.; Van Humbeeck, J.; Schryvers, D. | ||||
Title | In-Situ TEM Stress Induced Martensitic Transformation in Ni50.8Ti49.2 Microwires | Type | A1 Journal article | ||
Year | 2019 | Publication | Shape memory and superelasticity | Abbreviated Journal | Shap. Mem. Superelasticity |
Volume | 5 | Issue | 2 | Pages | 154-162 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | In-situ transmission electron microscopy tensile straining is used to study the stress induced martensitic transformation in Ni50.8Ti49.2. Two microwire samples with different heat treatment are investigated from which one single crystal and three polycrystalline TEM specimens, the latter with micro- and nano-size grains, have been produced. The measured Young’s modulus for all TEM specimens is around 70 GPa, considerably higher than the averaged 55 GPa of the original microwire sample. The height of the superelastic stress plateau shows an inverse relationship with the specimen thickness for the polycrystalline specimens. Martensite starts nucleating within the elastic region of the stress–strain curve and on the edges of the specimens while also grain boundaries act as nucleation sites in the polycrystalline specimens. When a martensite plate reaches a grain boundary in the polycrystalline specimen, it initiates the transformation in the neighboring grain at the other side of the grain boundary. In later stages martensite plates coalesce at higher loads in the stress plateau. In highly strained specimens, residual martensite remains after release. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000472940200002 | Publication Date | 2019-05-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2199-384X | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | Not_Open_Access | ||
Notes | Saeid Pourbabak likes to thank the Flemish Science Foundation FWO for financial support under Project G.0366.15N. This work was also made possible through the AUHA13009 Grant “TopSPIN for TEM nanostatistics” of the Flemish HERCULES foundation. | Approved | Most recent IF: NA | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:159989 | Serial | 5177 | ||
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Author | Pourbabak, S.; Montero-Sistiaga, M.L.; Schryvers, D.; Van Humbeeck, J.; Vanmeensel, K. | ||||
Title | Microscopic investigation of as built and hot isostatic pressed Hastelloy X processed by Selective Laser Melting | Type | A1 Journal article | ||
Year | 2019 | Publication | Materials characterization | Abbreviated Journal | Mater Charact |
Volume | 153 | Issue | Pages | 366-371 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Microstructural characteristics of Hastelloy X produced by Selective Laser Melting have been investigated by various microscopic techniques in the as built (AB) condition and after hot isostatic pressing (HIP). At sub-grain level the AB material consists of columnar high density dislocation cells while the HIP sample consists of columnar sub-grains with lower dislocation density that originate from the original dislocation cells, contradicting existing models. The sub-grains contain nanoscale precipitates enriched in Al, Ti, Cr and O, located at sub-grain boundaries in the AB condition and within the grains after HIP. At some grain boundaries, micrometer sized chromium carbides are detected after HIP. Micro hardness within the grains was found to decrease after HIP, which was attributed to the decrease in dislocation density due to recovery annealing. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000472696900040 | Publication Date | 2019-05-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1044-5803 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.714 | Times cited | 2 | Open Access | Not_Open_Access |
Notes | S.P. likes to thank the Flemish Science Foundation FWO for financial support under Project G.0366.15N. The authors acknowledge ENGIE Research and Technology Division for the use of the SLM280HL machine and financial support. This work was also made possible through the AUHA13009 grant “TopSPIN for TEM nanostatistics” of the Flemish HERCULES foundation. | Approved | Most recent IF: 2.714 | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:159974 | Serial | 5178 | ||
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Author | Bercx, M.; Slap, L.; Partoens, B.; Lamoen, D. | ||||
Title | First-Principles Investigation of the Stability of the Oxygen Framework of Li-Rich Battery Cathodes | Type | A1 Journal article | ||
Year | 2019 | Publication | MRS advances | Abbreviated Journal | MRS Adv. |
Volume | 4 | Issue | 14 | Pages | 813-820 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Lithium-rich layered oxides such as Li<sub>2</sub>MnO<sub>3</sub>have shown great potential as cathodes in Li-ion batteries, mainly because of their large capacities. However, these materials still suffer from structural degradation as the battery is cycled, reducing the average voltage and capacity of the cell. The voltage fade is believed to be related to the migration of transition metals into the lithium layer, linked to the formation of O-O dimers with a short bond length, which in turn is driven by the presence of oxygen holes due to the participation of oxygen in the redox process. We investigate the formation of O-O dimers for partially charged O1-Li<sub>2</sub>MnO<sub>3</sub>using a first-principles density functional theory approach by calculating the reaction energy and kinetic barriers for dimer formation. Next, we perform similar calculations for partially charged O1-Li<sub>2</sub>IrO<sub>3</sub>, a Li-rich material for which the voltage fade was not observed during cycling. When we compare the stability of the oxygen framework, we conclude that the formation of O-O dimers is both thermodynamically and kinetically viable for O1-Li<sub>0.5</sub>MnO<sub>3</sub>. For O1-Li<sub>0.5</sub>IrO<sub>3</sub>, we observe that the oxygen lattice is much more stable, either returning to its original state when perturbed, or resulting in a structure with an O-O dimer that is much higher in energy. This can be explained by the mixed redox process for Li<sub>2</sub>IrO<sub>3</sub>, which is also shown from the calculated magnetic moments. The lack of O-O dimer formation in O1-Li<sub>0.5</sub>IrO<sub>3</sub>provides valuable insight as to why Li<sub>2</sub>IrO<sub>3</sub>does not demonstrate a voltage fade as the battery is cycled, which can be used to design Li-rich battery cathodes with an improved cycling performance. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000466846700004 | Publication Date | 2019-02-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2059-8521 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 3 | Open Access | Not_Open_Access: Available from 22.02.2020 | |
Notes | We acknowledge the financial support of FWO-Vlaanderen through project G040116N. The computational resources and services used in this work were 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-department EWI. | Approved | Most recent IF: NA | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:160121 | Serial | 5179 | ||
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Author | Yusupov, M.; Razzokov, J.; Cordeiro, R.M.; Bogaerts, A. | ||||
Title | Transport of Reactive Oxygen and Nitrogen Species across Aquaporin: A Molecular Level Picture | Type | A1 Journal article | ||
Year | 2019 | Publication | Oxidative medicine and cellular longevity | Abbreviated Journal | Oxid Med Cell Longev |
Volume | 2019 | Issue | Pages | 1-11 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Aquaporins (AQPs) are transmembrane proteins that conduct not only water molecules across the cell membrane but also other solutes, such as reactive oxygen and nitrogen species (RONS), produced (among others) by cold atmospheric plasma (CAP). These RONS may induce oxidative stress in the cell interior, which plays a role in cancer treatment. The underlying mechanisms of the transport of RONS across AQPs, however, still remain obscure. We apply molecular dynamics simulations to investigate the permeation of both hydrophilic (H<sub>2</sub>O<sub>2</sub>and OH) and hydrophobic (NO<sub>2</sub>and NO) RONS through AQP1. Our simulations show that these RONS can all penetrate across the pores of AQP1. The permeation free energy barrier of OH and NO is lower than that of H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>, indicating that these radicals may have easier access to the pore interior and interact with the amino acid residues of AQP1. We also study the effect of RONS-induced oxidation of both the phospholipids and AQP1 (i.e., sulfenylation of Cys<sub>191</sub>) on the transport of the above-mentioned RONS across AQP1. Both lipid and protein oxidation seem to slightly increase the free energy barrier for H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>permeation, while for OH and NO, we do not observe a strong effect of oxidation. The simulation results help to gain insight in the underlying mechanisms of the noticeable rise of CAP-induced RONS in cancer cells, thereby improving our understanding on the role of AQPs in the selective anticancer capacity of CAP. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000492999000001 | Publication Date | 2019-06-17 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1942-0900 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.593 | Times cited | 5 | Open Access | OpenAccess |
Notes | The authors acknowledge the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA, where all computational work was performed. M.Y. gratefully acknowledges Dr. U. Khalilov for the fruitful discussions. This work was financially supported by the Research Foundation Flanders (FWO) (grant number 1200219N). | Approved | Most recent IF: 4.593 | ||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:160118 | Serial | 5180 | ||
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Author | Guzzinati, G.; Ghielens, W.; Mahr, C.; Béché, A.; Rosenauer, A.; Calders, T.; Verbeeck, J. | ||||
Title | Electron Bessel beam diffraction for precise and accurate nanoscale strain mapping | Type | A1 Journal article | ||
Year | 2019 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 114 | Issue | 24 | Pages | 243501 |
Keywords | A1 Journal article; ADReM Data Lab (ADReM); Electron microscopy for materials research (EMAT) | ||||
Abstract | Strain has a strong effect on the properties of materials and the performance of electronic devices. Their ever shrinking size translates into a constant demand for accurate and precise measurement methods with a very high spatial resolution. In this regard, transmission electron microscopes are key instruments thanks to their ability to map strain with a subnanometer resolution. Here, we present a method to measure strain at the nanometer scale based on the diffraction of electron Bessel beams. We demonstrate that our method offers a strain sensitivity better than 2.5 × 10−4 and an accuracy of 1.5 × 10−3, competing with, or outperforming, the best existing methods with a simple and easy to use experimental setup. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000472599100019 | Publication Date | 2019-06-17 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.411 | Times cited | 17 | Open Access | OpenAccess |
Notes | Deutsche Forschungsgemeinschaft, RO2057/12-2 ; Fonds Wetenschappelijk Onderzoek, G.0934.17N ; | Approved | Most recent IF: 3.411 | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:160119 | Serial | 5181 | ||
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Author | Razzokov, J.; Yusupov, M.; Bogaerts, A. | ||||
Title | Oxidation destabilizes toxic amyloid beta peptide aggregation | Type | A1 Journal article | ||
Year | 2019 | Publication | Scientific reports | Abbreviated Journal | Sci Rep-Uk |
Volume | 9 | Issue | 1 | Pages | 5476 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The aggregation of insoluble amyloid beta (Aβ) peptides in the brain is known to trigger the onset of neurodegenerative diseases, such as Alzheimer’s disease. In spite of the massive number of investigations, the underlying mechanisms to destabilize the Aβ aggregates are still poorly understood. Some studies indicate the importance of oxidation to destabilize the Aβ aggregates. In particular, oxidation induced by cold atmospheric plasma (CAP) has demonstrated promising results in eliminating these toxic aggregates. In this paper, we investigate the effect of oxidation on the stability of an Aβ pentamer. By means of molecular dynamics simulations and umbrella sampling, we elucidate the conformational changes of Aβ pentamer in the presence of oxidized residues, and we estimate the dissociation free energy of the terminal peptide out of the pentamer form. The calculated dissociation free energy of the terminal peptide is also found to decrease with increasing oxidation. This indicates that Aβ pentamer aggregation becomes less favorable upon oxidation. Our study contributes to a better insight in one of the potential mechanisms for inhibition of toxic Aβ peptide aggregation, which is considered to be the main culprit to Alzheimer’s disease. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000462990000018 | Publication Date | 2019-04-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2045-2322 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.259 | Times cited | 5 | Open Access | OpenAccess |
Notes | M.Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant 1200216N and 1200219N. 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 @UA @ admin @ c:irua:159367 | Serial | 5182 | ||
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Author | Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A. | ||||
Title | Transport of cystine across xC-antiporter | Type | A1 Journal article | ||
Year | 2019 | Publication | Archives of biochemistry and biophysics | Abbreviated Journal | Arch Biochem Biophys |
Volume | 664 | Issue | Pages | 117-126 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Extracellular cystine (CYC) uptake by xC antiporter is important for the cell viability. Especially in cancer cells, the upregulation of xC activity is observed, which protects these cells from intracellular oxidative stress. Hence, inhibition of the CYC uptake may eventually lead to cancer cell death. Up to now, the molecular level mechanism of the CYC uptake by xC antiporter has not been studied in detail. In this study, we applied several different simulation techniques to investigate the transport of CYC through xCT, the light subunit of the xC antiporter, which is responsible for the CYC and glutamate translocation. Specifically, we studied the permeation of CYC across three model systems, i.e., outward facing (OF), occluded (OCC) and inward facing (IF) configurations of xCT. We also investigated the effect of mutation of Cys327 to Ala within xCT, which was also studied experimentally in literature. This allowed us to qualitatively compare our computation results with experimental observations, and thus, to validate our simulations. In summary, our simulations provide a molecular level mechanism of the transport of CYC across the xC antiporter, more specifically, which amino acid residues in the xC antiporter play a key role in the uptake, transport and release of CYC. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000461411200014 | Publication Date | 2019-02-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-9861 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.165 | Times cited | 3 | Open Access | OpenAccess |
Notes | Research Foundation − FlandersResearch Foundation − Flanders (FWO), 1200216N 1200219N ; Hercules FoundationHercules Foundation; Flemish GovernmentFlemish Government (department EWI); UAUA; M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant numbers 1200216N and 1200219N. 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 UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript. | Approved | Most recent IF: 3.165 | ||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:158571 | Serial | 5183 | ||
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Author | Asapu, R.; Claes, N.; Ciocarlan, R.-G.; Minjauw, M.; Detavernier, C.; Cool, P.; Bals, S.; Verbruggen, S.W. | ||||
Title | Electron Transfer and Near-Field Mechanisms in Plasmonic Gold-Nanoparticle-Modified TiO2Photocatalytic Systems | Type | A1 Journal article | ||
Year | 2019 | Publication | ACS applied nano materials | Abbreviated Journal | ACS Appl. Nano Mater. |
Volume | 2 | Issue | 2 | Pages | 4067-4074 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | The major mechanism responsible for plasmonic enhancement of titanium dioxide photocatalysis using gold nanoparticles is still under contention. This work introduces an experimental strategy to disentangle the significance of the charge transfer and near-field mechanisms in plasmonic photocatalysis. By controlling the thickness and conductive nature of a nanoparticle shell that acts as a spacer layer separating the plasmonic metal core from the TiO2 surface, field enhancement or charge transfer effects can be selectively repressed or evoked. Layer-by-layer and in situ polymerization methods are used to synthesize gold core–polymer shell nanoparticles with shell thickness control up to the sub-nanometer level. Detailed optical and electrical characterization supported by near-field simulation models corroborate the trends in photocatalytic activity of the different systems. This approach mainly points at an important contribution of the enhanced near field. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000477917700006 | Publication Date | 2019-05-31 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2574-0970 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 32 | Open Access | OpenAccess | |
Notes | This work was supported by Research Foundation Flanders (FWO). P.C. and R-G.C. acknowledge financial support from FWO (Project No. G038215N). N.C. and S.B. acknowledge financial support from the European Research Council (ERC Starting Grant No. 335078-COLOURATOM). | Approved | Most recent IF: NA | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:160579 | Serial | 5184 | ||
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Author | Gasparotto, A.; Maccato, C.; Carraro, G.; Sada, C.; Štangar, U.L.; Alessi, B.; Rocks, C.; Mariotti, D.; La Porta, A.; Altantzis, T.; Barreca, D. | ||||
Title | Surface Functionalization of Grown-on-Tip ZnO Nanopyramids: From Fabrication to Light-Triggered Applications | Type | A1 Journal Article | ||
Year | 2019 | Publication | Acs Applied Materials & Interfaces | Abbreviated Journal | Acs Appl Mater Inter |
Volume | 11 | Issue | 17 | Pages | 15881-15890 |
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | We report on a combined chemical vapor deposition (CVD)/radio frequency (RF) sputtering synthetic strategy for the controlled surface modification of ZnO nanostructures by Ti-containing species. Specifically, the proposed approach consists in the CVD of grown-on-tip ZnO nanopyramids, followed by titanium RF sputtering under mild conditions. The results obtained by a thorough characterization demonstrate the successful ZnO surface functionalization with dispersed Ti-containing species in low amounts. This phenomenon, in turn, yields a remarkable enhancement of photoactivated superhydrophilic behavior, self-cleaning ability, and photocatalytic performances in comparison to bare ZnO. The reasons accounting for such an improvement are unravelled by a multitechnique analysis, elucidating the interplay between material chemico-physical properties and the corresponding functional behavior. Overall, the proposed strategy stands as an amenable tool for the mastering of semiconductor-based functional nanoarchitectures through ad hoc engineering of the system surface. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000466988800078 | Publication Date | 2019-04-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1944-8244 | ISBN | Additional Links | ||
Impact Factor | 7.504 | Times cited | 1 | Open Access | Not_Open_Access |
Notes | The research leading to these results has received financial support from Padova University ACTION postdoc fellowship, DOR 2016-2018, P-DiSC #03BIRD2016-UNIPD projects, and HERALD COST Action MP1402-37831. The support from EPSRC (awards EP/R008841/1 and EP/M024938/1) as well as from the Slovenian Research Agency (research core funding No. P1-0134) is also recognized. T.A. acknowledges a postdoctoral grant from the Research Foundation Flanders (FWO, Belgium). The authors are grateful to Dr. Sebastiano Pianta (Department of Chemical Sciences, Padova University, Italy) for experimental assistance. | Approved | Most recent IF: 7.504 | ||
Call Number | EMAT @ emat @ | Serial | 5185 | ||
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Author | Gasparotto, A.; Maccato, C.; Sada, C.; Carraro, G.; Kondarides, D.I.; Bebelis, S.; Petala, A.; La Porta, A.; Altantzis, T.; Barreca, D. | ||||
Title | Controlled Surface Modification of ZnO Nanostructures with Amorphous TiO2for Photoelectrochemical Water Splitting | Type | A1 Journal Article | ||
Year | 2019 | Publication | Advanced Sustainable Systems | Abbreviated Journal | Adv. Sustainable Syst. |
Volume | Issue | Pages | 1900046 | ||
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | The utilization of solar radiation to trigger photoelectrochemical (PEC) water splitting has gained interest for sustainable energy production. In this study, attention is focused on the development of ZnO–TiO2 nanocomposite photoanodes. The target systems are obtained by growing porous arrays of highly crystalline, elongated ZnO nanostructures on indium tin oxide (ITO) by chemical vapor deposition. Subsequently, the obtained nanodeposits are functionalized with TiO2 via radio frequency-sputtering for different process durations, and subjected to final annealing in air. Characterization results demonstrate the successful formation of high purity composite systems in which the surface of ZnO nanostructures is decorated by ultra-small amounts of amorphous titania, whose content can be conveniently tailored as a function of deposition time. Photocurrent density measurements in sunlight triggered water splitting highlight a remarkable performance enhancement with respect to single-phase zinc and titanium oxides, with up to a threefold photocurrent increase compared to bare ZnO. These results, mainly traced back to the formation of ZnO/TiO2 heterojunctions yielding an improved photocarrier separation, show that the target nanocomposites are attractive photoanodes for efficient PEC water splitting. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 2019-06-03 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2366-7486 | ISBN | Additional Links | ||
Impact Factor | Times cited | Open Access | Not_Open_Access | ||
Notes | This work was financially supported by Padova University DOR 2016–2019, P-DiSC #03BIRD2016-UNIPD, and #03BIRD2018-UNIPD projects and ACTION post-doc fellowship. A.G. acknowledges AMGAFoundation and INSTM Consortium. T.A. acknowledges a postdoctoral grant from the Research Foundation Flanders (FWO, Belgium). Thanks are also due to Dr. Sebastiano Pianta (Department of Chemical Sciences, Padova University, Italy) for experimental assistance. | Approved | Most recent IF: NA | ||
Call Number | EMAT @ emat @ | Serial | 5186 | ||
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Author | Khalilov, U.; Vets, C.; Neyts, E.C. | ||||
Title | Catalyzed growth of encapsulated carbyne | Type | A1 Journal article | ||
Year | 2019 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 153 | Issue | Pages | 1-5 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and first-principles calculations. We find that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we find that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000485054200001 | Publication Date | 2019-07-01 | |
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 | Open Access | Not_Open_Access | |
Notes | Fund of Scientific Research Flanders (FWO), Belgium, 12M1318N 1S22516N ; Flemish Supercomputer Centre VSC; Hercules Foundation; Flemish Government; University of Antwerp; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant numbers 12M1318N and 1S22516N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. | Approved | Most recent IF: 6.337 | ||
Call Number | PLASMANT @ plasmant @c:irua:160695 | Serial | 5187 | ||
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Author | Snoeckx, R.; Van Wesenbeeck, K.; Lenaerts, S.; Cha, M.S.; Bogaerts, A. | ||||
Title | Suppressing the formation of NOxand N2O in CO2/N2dielectric barrier discharge plasma by adding CH4: scavenger chemistry at work | Type | A1 Journal article | ||
Year | 2019 | Publication | Sustainable Energy & Fuels | Abbreviated Journal | Sustainable Energy Fuels |
Volume | 3 | Issue | 6 | Pages | 1388-1395 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | The need for carbon negative technologies led to the development of a wide array of novel CO<sub>2</sub>conversion techniques. Most of them either rely on high temperatures or generate highly reactive O species, which can lead to the undesirable formation of NO<sub>x</sub>and N<sub>2</sub>O when the CO<sub>2</sub>feeds contain N<sub>2</sub>. Here, we show that, for plasma-based CO<sub>2</sub>conversion, adding a hydrogen source, as a chemical oxygen scavenger, can suppress their formation,<italic>in situ</italic>. This allows the use of low-cost N<sub>2</sub>containing (industrial and direct air capture) feeds, rather than expensive purified CO<sub>2</sub>. To demonstrate this, we add CH<sub>4</sub>to a dielectric barrier discharge plasma used for converting impure CO<sub>2</sub>. We find that when adding a stoichiometric amount of CH<sub>4</sub>, 82% less NO<sub>2</sub>and 51% less NO are formed. An even higher reduction (96 and 63%) can be obtained when doubling this amount. However, in that case the excess radicals promote the formation of by-products, such as HCN, NH<sub>3</sub>and CH<sub>3</sub>OH. Thus, we believe that by using an appropriate amount of chemical scavengers, we can use impure CO<sub>2</sub>feeds, which would bring us closer to ‘real world’ conditions and implementation. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000469258600021 | Publication Date | 2019-02-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2398-4902 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | OpenAccess | ||
Notes | Fonds Wetenschappelijk Onderzoek, G0F9618N ; Universiteit Antwerpen; King Abdullah University of Science and Technology, BAS/1/1384-01-01 ;The research reported in this publication was supported by funding from the “Excellence of Science Program” (Fund for Scientic Research Flanders (FWO): grant no. G0F9618N; EOS ID: 30505023). The authors R. S. and M. S. C. acknowledge nancial support from King Abdullah University of Science and Technology (KAUST), under award number BAS/1/1384-01-01. | Approved | Most recent IF: NA | ||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:160268 | Serial | 5188 | ||
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Author | Attri, P.; Bogaerts, A. | ||||
Title | Perspectives of Plasma-treated Solutions as Anticancer Drugs | Type | A1 Journal article | ||
Year | 2019 | Publication | Anti-cancer agents in medicinal chemistry | Abbreviated Journal | Anti-Cancer Agent Me |
Volume | 19 | Issue | 4 | Pages | 436-438 |
Keywords | A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000472726300001 | Publication Date | 2019-06-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1871-5206 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.598 | Times cited | 2 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 2.598 | |||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:160694 | Serial | 5189 | ||
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Author | He, L.; Wang, H.; Chen, L.; Wang, X.; Xie, H.; Jiang, C.; Li, C.; Elibol, K.; Meyer, J.; Watanabe, K.; Taniguchi, T.; Wu, Z.; Wang, W.; Ni, Z.; Miao, X.; Zhang, C.; Zhang, D.; Wang, H.; Xie, X. | ||||
Title | Isolating hydrogen in hexagonal boron nitride bubbles by a plasma treatment | Type | A1 Journal article | ||
Year | 2019 | Publication | Nature communications | Abbreviated Journal | Nat Commun |
Volume | 10 | Issue | 1 | Pages | 2815 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Atomically thin hexagonal boron nitride (h-BN) is often regarded as an elastic film that is impermeable to gases. The high stabilities in thermal and chemical properties allow h-BN to serve as a gas barrier under extreme conditions. Here, we demonstrate the isolation of hydrogen in bubbles of h-BN via plasma treatment. Detailed characterizations reveal that the substrates do not show chemical change after treatment. The bubbles are found to withstand thermal treatment in air, even at 800°C. Scanning transmission electron microscopy investigation shows that the h-BN multilayer has a unique aligned porous stacking nature, which is essential for the character of being transparent to atomic hydrogen but impermeable to hydrogen molecules. In addition, we successfully demonstrated the extraction of hydrogen gases from gaseous compounds or mixtures containing hydrogen element. The successful production of hydrogen bubbles on h-BN flakes has potential for further application in nano/ micro-electromechanical systems and hydrogen storage. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000473002500004 | Publication Date | 2019-06-27 | |
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 | 8 | Open Access | Not_Open_Access |
Notes | The work was partially supported by the National Key R&D program (Grant No. 2017YFF0206106), the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB30000000), the National Science Foundation of China (Grant Nos. 51772317, 51302096), the Science and Technology Commission of Shanghai Municipality (Grant No. 16ZR1442700), the Hubei Provincial Natural Science Foundation of China (Grant No. ZRMS2017000370), and the Fundamental Research Funds of Wuhan City (No. 2016060101010075). K.W. and T.T. acknowledge support from the Elemental Strategy Initiative conducted by the MEXT, Japan and JSPS KAKENHI Grant Numbers JP15K21722. C.L. acknowledges support from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grants No. 656378—Interfacial Reactions. L.H. acknowledges financial support from the program of China Scholarships Council (No. 201706160037). H.W. and D.Z. thank Y. Gu, Y. Ma, X. Chen (Shanghai Institute of Technical Physics, Chinese Academy of Sciences) for FTIR spectra measurement. L.C. and L.H. thank Q. Liu and Z. Liu (Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences) for measurement in XPS spectra and mass spectra. | Approved | Most recent IF: 12.124 | ||
Call Number | EMAT @ emat @c:irua:160714 | Serial | 5191 | ||
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Author | Bekaert, J. | ||||
Title | Ab initio description of multicomponent superconductivity in bulk to atomically thin materials | Type | Doctoral thesis | ||
Year | 2018 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 290 p. | ||
Keywords | Doctoral thesis; Condensed Matter Theory (CMT) | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | |||
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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:151304 | Serial | 5192 | ||
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Author | Torre, I.; de Castro, L.V.; Van Duppen, B.; Barcons Ruiz, D.; Peeters, F.M.; Koppens, F.H.L.; Polini, M. | ||||
Title | Acoustic plasmons at the crossover between the collisionless and hydrodynamic regimes in two-dimensional electron liquids | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 99 | Issue | 14 | Pages | 144307 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Hydrodynamic flow in two-dimensional electron systems has so far been probed only by dc transport and scanning gate microscopy measurements. In this work we discuss theoretically signatures of the hydrodynamic regime in near-field optical microscopy. We analyze the dispersion of acoustic plasmon modes in two-dimensional electron liquids using a nonlocal conductivity that takes into account the effects of (momentumconserving) electron-electron collisions, (momentum-relaxing) electron-phonon and electron-impurity collisions, and many-body interactions beyond the celebrated random phase approximation. We derive the dispersion and, most importantly, the damping of acoustic plasmon modes and their coupling to a near-field probe, identifying key experimental signatures of the crossover between collisionless and hydrodynamic regimes. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000465160000003 | Publication Date | 2019-04-18 | |
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 | 14 | Open Access | |
Notes | ; This work has been sponsored by the European Union's Horizon 2020 research and innovation programme under Grant Agreement No. 785219 “Graphene Core2” and via the European Research Council (ERC) Grant Agreement No. 786285. B.V.D. is supported by a post-doctoral fellowship of the Flemish Science Foundation (FWO-Vl). F.H.L.K. acknowledges financial support from the Spanish Ministry of Economy and Competitiveness, through the “ Severo Ochoa” Programme for Centres of Excellence in R&D (SEV-2015-0522), support by Fundacio Cellex Barcelona, Generalitat de Catalunya through the CERCA program, and the Mineco grant Plan Nacional (FIS2016-81044-P) and the Agency for Management of University and Research Grants (AGAUR) 2017 SGR 1656. F.M.P. and L.V.d.C. were supported by the Methusalem Program of the Flemish Government. We thank Niels Hesp and Hanan Hertzig Sheinfux for useful discussions. ; | Approved | Most recent IF: 3.836 | ||
Call Number | UA @ admin @ c:irua:159333 | Serial | 5193 | ||
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Author | Demiroglu, I.; Peeters, F.M.; Gulseren, O.; Cakir, D.; Sevik, C. | ||||
Title | Alkali metal intercalation in MXene/graphene heterostructures : a new platform for ion battery applications | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physical chemistry letters | Abbreviated Journal | J Phys Chem Lett |
Volume | 10 | Issue | 4 | Pages | 727-734 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)(2), Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for Ti2CO2/graphene and V2CO2/graphene heterostructures but not for Sc2C(OH)(2). Diffusion kinetics calculations showed the advantage of MXene/graphene heterostructures over sole MXene systems as the energy barriers are halved for the considered alkali metals. Low energy barriers are found for Na and K ions, which are promising for fast charge/discharge rates. Calculated voltage profiles reveal that estimated high capacities can be fully achieved for Na ion in V2CO2/graphene and Ti2CO2/graphene heterostructures. Our results indicate that Ti2CO2/graphene and V2CO2/graphene electrode materials are very promising for Na ion battery applications. The former could be exploited for low voltage applications while the latter will be more appropriate for higher voltages. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000459948800005 | Publication Date | 2019-01-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
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ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.353 | Times cited | 88 | Open Access | |
Notes | ; We acknowledge the support from the TUBITAK (116F080) and the BAGEP Award of the Science Academy. Part of this work was supported by the FLAG -ERA project TRANS-2D-TMD. A part of this work was supported by University of North Dakota Early Career Award (Grant number: 20622-4000-02624). We also acknowledge financial support from ND EPSCoR through NSF grant OIA-1355466. Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and Computational Research Center (HPC Linux cluster) at the University of North Dakota. This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under contract no. DE-AC02-06CH11357. ; | Approved | Most recent IF: 9.353 | ||
Call Number | UA @ admin @ c:irua:158618 | Serial | 5194 | ||
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Author | Saberi-Pouya, S.; Zarenia, M.; Vazifehshenas, T.; Peeters, F.M. | ||||
Title | Anisotropic charge density wave in electron-hole double monolayers : applied to phosphorene | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 98 | Issue | 24 | Pages | 245115 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge-density-wave state is induced through the assumption of negative compressibility of electron/hole gases in a Coulomb drag configuration between the electron and hole sheets. Under equilibrium conditions, we derive analytical expressions for the density oscillation along the zigzag and armchair directions. We find that the density modulation not only depends on the sign of the compressibility but also on the anisotropy of the low-energy bands. Our results are applicable to any two-dimensional system with anisotropic parabolic bands, characterized by different effective masses. For equal effective masses, i.e., isotropic energy bands, our results agree with Hroblak et al. [Phys. Rev. B 96, 075422 (2017)]. Our numerical results are applied to phosphorene. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000452995600001 | Publication Date | 2018-12-12 | |
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 | |
Impact Factor | 3.836 | Times cited | Open Access | ||
Notes | ; This work was partially supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government and Iran Science Elites Federation. ; | Approved | Most recent IF: 3.836 | ||
Call Number | UA @ admin @ c:irua:156233 | Serial | 5195 | ||
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Author | Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. | ||||
Title | C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 123 | Issue | 19 | Pages | 12485-12499 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Two-dimensional polyaniline with structural unit C3N is an indirect semiconductor with 0.4 eV band gap, which has attracted a lot of interest because of its unusual electronic, optoelectronic, thermal, and mechanical properties useful for various applications. Adsorption of adatoms is an effective method to improve and tune the properties of C3N. Using first-principles calculations, we investigated the adsorption of adatoms, including H, O, S, F, Cl, B, C, Si, N, P, Al, Li, Na, K, Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, on C3N. Depending on the adatom size and the number of valence electrons, they may induce metallic, half-metallic, semiconducting, and ferromagnetic-metallic behavior. In addition, we investigate the effects of an electrical field, charging, and strain on C3N and found how the electronic and magnetic properties are modified. Semi- and full hydrogenation are studied. From the mechanical and thermal stability of C3N monolayer, we found it to be a hard material that can withstand large strain. From our calculations, we gained novel insights into the properties of C3N demonstrating its unique electronic and magnetic properties that can be useful for semiconducting, nanosensor, and catalytic applications. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000468368800053 | Publication Date | 2019-04-24 | |
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 | 81 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FW0-V1). The authors thank Keyvan Nazifi from the Cluster Center of Faculty of Science, Guilan University, for his help. They acknowledge OpenMX team for OpenMX code. ; | Approved | Most recent IF: 4.536 | ||
Call Number | UA @ admin @ c:irua:160323 | Serial | 5196 | ||
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Author | de Aquino, B.R.C.H.T. | ||||
Title | Carbon nanotubes and graphene based devices : from nanosensors to confined water | Type | Doctoral thesis | ||
Year | 2018 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 161 p. | ||
Keywords | Doctoral thesis; Condensed Matter Theory (CMT) | ||||
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ISSN | ISBN | Additional Links | UA library record | ||
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Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ admin @ c:irua:154838 | Serial | 5197 | ||
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Author | Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. | ||||
Title | Carrier transport in two-dimensional topological insulator nanoribbons in the presence of vacancy defects | Type | A1 Journal article | ||
Year | 2019 | Publication | 2D materials | Abbreviated Journal | 2D Mater |
Volume | 6 | Issue | 2 | Pages | 025011 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using the non-equilibrium Green's function formalism, we study carrier transport through imperfect two-dimensional (2D) topological insulator (TI) ribbons. In particular, we investigate the effect of vacancy defects on the carrier transport in 2D TI ribbons with hexagonal lattice structure. To account for the random distribution of the vacancy defects, we present a statistical study of varying defect densities by stochastically sampling different defect configurations. We demonstrate that the topological edge states of TI ribbons are fairly robust against a high concentration (up to 2%) of defects. At very high defect densities, we observe an increased inter-edge interaction, mediated by the localisation of the edge states within the bulk region. This effect causes significant back-scattering of the, otherwise protected, edge-states at very high defect concentrations (>2%), resulting in a loss of conduction through the TI ribbon. We discuss how this coherent vacancy scattering can be used to our advantage for the development of TI-based transistors. We find that there is an optimal concentration of vacancies yielding an ON-OFF current ratio of up to two orders of magnitude. Finally, we investigate the importance of spin-orbit coupling on the robustness of the edge states in the TI ribbon and show that increased spin-orbit coupling could further increase the ON-OFF ratio. | ||||
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Language | Wos | 000457856400002 | Publication Date | 2019-01-22 | |
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ISSN | 2053-1583 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.937 | Times cited | 3 | Open Access | |
Notes | ; This material is based in part upon work supported by the National Science Foundation under Grant Number 1710066. The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ; | Approved | Most recent IF: 6.937 | ||
Call Number | UA @ admin @ c:irua:157464 | Serial | 5198 | ||
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Author | Aslani, Z.; Sisakht, E.T.; Fazileh, F.; Ghorbanfekr-Kalashami, H.; Peeters, F.M. | ||||
Title | Conductance fluctuations of monolayer GeSnH2$ in the topological phase using a low-energy effective tight-binding Hamiltonian | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 99 | Issue | 11 | Pages | 115421 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | An effective tight-binding (TB) Hamiltonian for monolayer GeSnH2 is constructed which has an inversion-asymmetric honeycomb structure. The low-energy band structure of our TB model agrees very well with previous ab initio calculations even under biaxial tensile strain. Our model predicts a phase transition at 7.5% biaxial tensile strain in agreement with DFT calculations. Upon 8.5% strain the system exhibits a band gap of 134 meV, suitable for room temperature applications. It is shown that an external applied magnetic field produces a special phase which is a combination of the quantum Hall (QH) and quantum spin Hall (QSH) phases; and at a critical magnetic field strength the QSH phase completely disappears. The topological nature of the phase transition is confirmed from: (1) the calculation of the Z(2) topological invariant, and (2) quantum transport properties of disordered GeSnH2 nanoribbons which allows us to determine the universality class of the conductance fluctuations. The application of an external applied magnetic field reduces the conductance fluctuations by a factor of root 2. | ||||
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Language | Wos | 000461958900006 | Publication Date | 2019-03-15 | |
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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 | 3 | Open Access | |
Notes | ; This work was supported by the FLAG-ERA project TRANS-2D-TMD. ; | Approved | Most recent IF: 3.836 | ||
Call Number | UA @ admin @ c:irua:158538 | Serial | 5199 | ||
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Author | Mulkers, J. | ||||
Title | Confinement phenomena in chiral ferromagnetic films | Type | Doctoral thesis | ||
Year | 2018 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 156 p. | ||
Keywords | Doctoral thesis; Condensed Matter Theory (CMT) | ||||
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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:156461 | Serial | 5200 | ||
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Author | Dharma-Wardana, M.W.C.; Neilson, D.; Peeters, F.M. | ||||
Title | Correlation functions in electron-electron and electron-hole double quantum wells : temperature, density, and barrier-width dependence | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 99 | Issue | 3 | Pages | 035303 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The classical-map hypernetted-chain (CHNC) scheme, developed for treating fermion fluids at strong coupling and at finite temperatures, is applied to electron-electron and electron-hole double quantum wells. The pair-distribution functions and the local field factors needed in linear-response theory are determined for a range of temperatures, carrier densities, and barrier widths typical for experimental double-quantum-well systems in GaAs-GaAlAs. For electron-hole double quantum wells, a large enhancement in the pair-distribution functions is found for small carrier separations. The CHNC equations for electron-hole systems no longer hold at low densities where bound-state formation occurs. | ||||
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Language | Wos | 000455163800004 | Publication Date | 2019-01-08 | |
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ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 6 | Open Access | |
Notes | ; This work was partially supported by the Flemish Science Foundation (FWO-Vl). M.W.C.D.-W. acknowledges with thanks the hospitality and stimulating atmosphere of the Condensed Matter Theory group at the University of Antwerp. ; | Approved | Most recent IF: 3.836 | ||
Call Number | UA @ admin @ c:irua:156734 | Serial | 5201 | ||
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Author | Leliaert, J.; Gypens, P.; Milošević, M.V.; Van Waeyenberge, B.; Mulkers, J. | ||||
Title | Coupling of the skyrmion velocity to its breathing mode in periodically notched nanotracks | Type | A1 Journal article | ||
Year | 2019 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
Volume | 52 | Issue | 2 | Pages | 024003 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | A thorough understanding of the skyrmion motion through nanotracks is a prerequisite to realize the full potential of spintronic applications like the skyrmion racetrack memory. One of the challenges is to place the data, i.e. skyrmions, on discrete fixed positions, e.g. below a read or write head. In the domain-wall racetrack memory, one proposed solution to this problem was patterning the nanotrack with notches. Following this approach, this paper reports on the skyrmion mobility through a nanotrack with periodic notches (constrictions) made using variations in the chiral Dzyaloshinskii-Moriya interaction. We observe that such notches induce a coupling between the mobility and the skyrmion breathing mode, which manifests itself as velocity-dependent oscillations of the skyrmion diameter and plateaus in which the velocity is independent of the driving force. Despite the fact that domain walls are far more rigid objects than skyrmions, we were able to perform an analogous study and, surprisingly, found even larger plateaus of constant velocity. For both systems it is straightforward to tune the velocity at these plateaus by changing the design of the notched nanotrack geometry, e.g. by varying the distance between the notches. Therefore, the notch-induced coupling between the excited modes and the mobility could offer a strategy to stabilize the velocity against unwanted perturbations in racetrack-like applications. In the last part of the paper we focus on the low-current mobility regimes, whose very rich dynamics at nonzero temperatures are very similar to the operating principle of recently developed probabilistic logic devices. This proves that the mobility of nanomagnetic structures through a periodically modulated track is not only interesting from a fundamental point of view, but has a future in many spintronic applications. | ||||
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Language | Wos | 000449169100001 | Publication Date | 2018-10-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
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ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.588 | Times cited | 10 | Open Access | |
Notes | ; This work is supported by Fonds Wetenschappelijk Onderzoek (FWO-Vlaanderen) through Project No. G098917N. JL acknowledges his postdoctoral fellowships by the Ghent University special research fund (BOF) and FWO-Vlaanderen. The authors gratefully acknowledge the support of NVIDIA Corporation through donation of Titan Xp and Titan V GPU cards used for this research. ; | Approved | Most recent IF: 2.588 | ||
Call Number | UA @ admin @ c:irua:155359 | Serial | 5202 | ||
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