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	Author	Zhang, Y.-R.; Tinck, S.; De Schepper, P.; Wang, Y.-N.; Bogaerts, A.
	Title	Modeling and experimental investigation of the plasma uniformity in CF₄/O₂ capacitively coupled plasmas, operating in single frequency and dual frequency regime			Type	A1 Journal article
	Year	2015	Publication	Journal of vacuum science and technology: A: vacuum surfaces and films	Abbreviated Journal	J Vac Sci Technol A
	Volume	33	Issue	33	Pages	021310
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A two-dimensional hybrid Monte Carlofluid model, incorporating a full-wave solution of Maxwell's equations, is employed to describe the behavior of high frequency (HF) and very high frequency capacitively coupled plasmas (CCPs), operating both at single frequency (SF) and dual frequency (DF) in a CF4/O2 gas mixture. First, the authors investigate the plasma composition, and the simulations reveal that besides CF4 and O2, also COF2, CF3, and CO2 are important neutral species, and CF+3 and F− are the most important positive and negative ions. Second, by comparing the results of the model with and without taking into account the electromagnetic effects for a SF CCP, it is clear that the electromagnetic effects are important, both at 27 and 60 MHz, because they affect the absolute values of the calculation results and also (to some extent) the spatial profiles, which accordingly affects the uniformity in plasma processing. In order to improve the plasma radial uniformity, which is important for the etch process, a low frequency (LF) source is added to the discharge. Therefore, in the major part of the paper, the plasma uniformity is investigated for both SF and DF CCPs, operating at a HF of 27 and 60 MHz and a LF of 2 MHz. For this purpose, the authors measure the etch rates as a function of position on the wafer in a wide range of LF powers, and the authors compare them with the calculated fluxes toward the wafer of the plasma species playing a role in the etch process, to explain the trends in the measured etch rate profiles. It is found that at a HF of 60 MHz, the uniformity of the etch rate is effectively improved by adding a LF power of 2 MHz and 300 W, while its absolute value increases by about 50%, thus a high etch rate with a uniform distribution is observed under this condition.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000355739500026	Publication Date	2015-01-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0734-2101;1520-8559;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.374	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 1.374; 2015 IF: 2.322
	Call Number	c:irua:122650			Serial	2107
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	Author	Bogaerts, A.; Gijbels, R.; Goedheer, W.
	Title	Hybrid modeling of a capacitively coupled radio frequency glow discharge in argon: combined Monte Carlo and fluid model			Type	A1 Journal article
	Year	1999	Publication	Japanese journal of applied physics	Abbreviated Journal	Jpn J Appl Phys
	Volume	38	Issue		Pages	4404-4415
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Kyoto	Editor
	Language		Wos	000082871400032	Publication Date	2002-10-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-4922;1347-4065;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.384	Times cited	45	Open Access
	Notes				Approved	Most recent IF: 1.384; 1999 IF: 1.411
	Call Number	UA @ lucian @ c:irua:24922			Serial	1523
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	Author	Kolev, I.; Bogaerts, A.
	Title	Numerical models of the planar magnetron glow discharges			Type	A1 Journal article
	Year	2004	Publication	Contributions to plasma physics	Abbreviated Journal	Contrib Plasm Phys
	Volume	44	Issue	7/8	Pages	582-588
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000225541000003	Publication Date	2004-11-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0863-1042;1521-3986;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.44	Times cited	22	Open Access
	Notes				Approved	Most recent IF: 1.44; 2004 IF: 0.701
	Call Number	UA @ lucian @ c:irua:49069			Serial	2402
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	Author	Bogaerts, A.; Gijbels, R.
	Title	Numerical modelling of gas discharge plasmas for various applications			Type	A1 Journal article
	Year	2003	Publication	Vacuum: surface engineering, surface instrumentation & vacuum technology	Abbreviated Journal	Vacuum
	Volume	69	Issue		Pages	37-52
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Gas discharge plasmas are used for a wide range of applications. To improve our understanding about gas discharges, which is necessary to obtain good results in the various application fields, we perform numerical modelling of gas discharge plasmas. Various kinds of modelling approaches, for various types of gas discharges, are being used in our group. In this paper, some examples of this modelling work are outlined. (C) 2002 Elsevier Science Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000180739000006	Publication Date	2002-12-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0042-207X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.53	Times cited	16	Open Access
	Notes				Approved	Most recent IF: 1.53; 2003 IF: 0.612
	Call Number	UA @ lucian @ c:irua:40194			Serial	2401
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	Author	Bogaerts, A.; Grozeva, M.
	Title	Axial non-uniformity of longitudinal hollow cathode discharges for laser applications: numerical modeling and comparison with experiments			Type	A1 Journal article
	Year	2002	Publication	Applied physics: B: photo-physics and laser chemistry	Abbreviated Journal	Appl Phys B-Lasers O
	Volume	75	Issue		Pages	731-738
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000180587100019	Publication Date	2004-03-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0946-2171;1432-0649;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.696	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 1.696; 2002 IF: 2.080
	Call Number	UA @ lucian @ c:irua:44007			Serial	211
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	Author	Bogaerts, A.; Grozeva, M.
	Title	Effect of helium/argon gas ratio in a He-Ar-Cu⁺ IR hollow-cathode discharge laser : modeling study and comparison with experiments			Type	A1 Journal article
	Year	2003	Publication	Applied physics B : lasers and optics	Abbreviated Journal	Appl Phys B-Lasers O
	Volume	76	Issue	3	Pages	299-306
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The He-Ar-Cu+ IR laser operates in a hollow-cathode discharge, typically in a mixture of helium with a few-% Ar. The population inversion of the Cu+ ion levels, responsible for laser action, is attributed to asymmetric charge transfer between He+ ions and sputtered Cu atoms. The Ar gas is added to promote sputtering of the Cu cathode. In this paper, a hybrid modeling network consisting of several different models for the various plasma species present in a He-Ar-Cu hollow-cathode discharge is applied to investigate the effect of Ar concentration in the gas mixture on the discharge behavior, and to find the optimum He/Ar gas ratio for laser operation. It is found that the densities of electrons, Ar+ ions, Ar-m* metastable atoms, sputtered Cu atoms and Cu+ ions increase upon the addition of more Ar gas, whereas the densities of He+ ions, He-2(+) ions and He-m* metastable atoms drop considerably. The product of the calculated Cu atom and He+ ion densities, which determines the production rate of the upper laser levels, and hence probably also the laser output power, is found to reach a maximum around 1-5% Ar addition. This calculation result is compared to experimental measurements, and reasonable agreement has been reached.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000182758000017	Publication Date	2004-03-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0946-2171;1432-0649;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.696	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 1.696; 2003 IF: 2.012
	Call Number	UA @ lucian @ c:irua:104125			Serial	812
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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
	Address
	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	Baguer, N.; Georgieva, V.; Calderin, L.; Todorov, I.T.; van Gils, S.; Bogaerts, A.
	Title	Study of the nucleation and growth of TiO₂ and ZnO thin films by means of molecular dynamics simulations			Type	A1 Journal article
	Year	2009	Publication	Journal of crystal growth	Abbreviated Journal	J Cryst Growth
	Volume	311	Issue	16	Pages	4034-4043
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The nucleation and growth of titanium dioxide (TiO2) and zinc oxide (ZnO) thin films on Fe2O3 (hematite), Al2O3 (á-alumina) and SiO2 (á-quartz) are studied by molecular dynamics simulations. The results show the formation of a strong interface region between the substrate and the film in the six systems studied here. A combination of polycrystalline and amorphous phases are observed in the TiO2 films grown on the three substrates. ZnO deposition on the Fe2O3 and Al2O3 crystals yields a monocrystalline film growth. The ZnO film deposited on the SiO2 crystal exhibits less crystallinity. The simulation results are compared with experimental results available in the literature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000269580100012	Publication Date	2009-06-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-0248;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.751	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 1.751; 2009 IF: 1.534
	Call Number	UA @ lucian @ c:irua:77453			Serial	3338
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	Author	Mortet, V.; Zhang, L.; Eckert, M.; D'Haen, J.; Soltani, A.; Moreau, M.; Troadec, D.; Neyts, E.; De Jaeger, J.C.; Verbeeck, J.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K.; Wagner, P.
	Title	Grain size tuning of nanocrystalline chemical vapor deposited diamond by continuous electrical bias growth : experimental and theoretical study			Type	A1 Journal article
	Year	2012	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	209	Issue	9	Pages	1675-1682
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, a detailed structural and spectroscopic study of nanocrystalline diamond (NCD) thin films grown by a continuous bias assisted CVD growth technique is reported. This technique allows the tuning of grain size and phase purity in the deposited material. The crystalline properties of the films are characterized by SEM, TEM, EELS, and Raman spectroscopy. A clear improvement of the crystalline structure of the nanograined diamond film is observed for low negative bias voltages, while high bias voltages lead to thin films consisting of diamond grains of only ∼10 nm nanometer in size, showing remarkable similarities with so-called ultrananocrystalline diamond. These layers arecharacterized by an increasing amount of sp2-bonded carbon content of the matrix in which the diamond grains are embedded. Classical molecular dynamics simulations support the observed experimental data, giving insight in the underlying mechanism for the observed increase in deposition rate with bias voltage. Furthermore, a high atomic concentration of hydrogen has been determined in these films. Finally, Raman scattering analyses confirm that the Raman line observed at ∼1150 cm−1 cannot be attributed to trans-poly-acetylene, which continues to be reported in literature, reassigning it to a deformation mode of CHx bonds in NCD.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000308942100009	Publication Date	2012-09-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	31	Open Access
	Notes	M.E. and E.N. acknowledge financial support from, respectively, the Institute for Promotion of Innovation through Science and Technology in Flanders (IWT), and the Research Foundation-Flanders (FWO). J.V. gratefully acknowledges financial support from the GOA project “XANES meets ELNES” of the research fund of the University of Antwerp. Calculation support was provided by the University of Antwerp through the core facility CALCUA. G.V.T. acknowledges the ERC grant COUNTATOMS. The work was also financially supported by the joint UAUHasseltMethusalem “NANO” network, the Research Programs G.0068.07 and G.0555.10N of the Research Foundation-Flanders (FWO), the IAP-P6/42 project “Quantum Effects in Clusters and Nanowires”, and by the EU FP7 through the Integrated Infrastructure Initiative “ESMI” (No. 262348), the Marie Curie ITN “MATCON” (PITN-GA-2009-238201), and the Collaborative Project “DINAMO” (No. 245122).			Approved	Most recent IF: 1.775; 2012 IF: 1.469
	Call Number	UA @ lucian @ c:irua:101516UA @ admin @ c:irua:101516			Serial	1364
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	Author	Cenian, A.; Chernukho, A.; Bogaerts, A.; Gijbels, R.
	Title	Comment on 'Integral cross sections for electron impact excitation of electronic states of N₂'			Type	Editorial
	Year	2002	Publication	Journal of physics: B : atomic and molecular physics	Abbreviated Journal	J Phys B-At Mol Opt
	Volume	35	Issue	24	Pages	5163-5166
	Keywords	Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Based on the existing experimental data and their statistical errors, it is not possible to make a sound recommendation of the cross-section set of Campbell et al (J. Phys. B: At. Mol. Opt. Phys. 34 (2001) 1185). We comment on this paper.
	Address
	Corporate Author				Thesis
	Publisher	Iop publishing ltd	Place of Publication	Bristol	Editor
	Language		Wos	000180629500021	Publication Date	2002-12-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-4075;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.792	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 1.792; 2002 IF: 1.969
	Call Number	UA @ lucian @ c:irua:40193			Serial	409
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	Author	Kremer, S.P.B.; Kirschhock, C.E.A.; Aerts, A.; Aerts, C.A.; Houthoofd, K.J.; Grobet, P.J.; Jacobs, P.A.; Lebedev, O.I.; Van Tendeloo, G.; Martens, J.A.
	Title	Zeotile-2: a microporous analogue of MCM-48			Type	A1 Journal article
	Year	2005	Publication	Solid state sciences	Abbreviated Journal	Solid State Sci
	Volume	7	Issue	7	Pages	861-867
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000230259500006	Publication Date	2005-04-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1293-2558;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.811	Times cited	10	Open Access
	Notes				Approved	Most recent IF: 1.811; 2005 IF: 1.708
	Call Number	UA @ lucian @ c:irua:54702			Serial	3931
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	Author	Neyts, E.; Shibuta, Y.; Bogaerts, A.
	Title	Bond switching regimes in nickel and nickel-carbon nanoclusters			Type	A1 Journal article
	Year	2010	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
	Volume	488	Issue	4/6	Pages	202-205
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000275751900020	Publication Date	2010-02-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.815	Times cited	20	Open Access
	Notes				Approved	Most recent IF: 1.815; 2010 IF: 2.282
	Call Number	UA @ lucian @ c:irua:80998			Serial	248
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	Author	Georgieva, V.; Todorov, I.T.; Bogaerts, A.
	Title	Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential			Type	A1 Journal article
	Year	2010	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
	Volume	485	Issue	4/6	Pages	315-319
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000273782600010	Publication Date	2010-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.815	Times cited	16	Open Access
	Notes				Approved	Most recent IF: 1.815; 2010 IF: 2.282
	Call Number	UA @ lucian @ c:irua:80023			Serial	2170
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	Author	Oliveira, M.C.; Yusupov, M.; Cordeiro, R.M.; Bogaerts, A.
	Title	Unraveling the permeation of reactive species across nitrated membranes by computer simulations			Type	A1 Journal Article;Reactive oxygen and nitrogen species
	Year	2021	Publication	Computers In Biology And Medicine	Abbreviated Journal	Comput Biol Med
	Volume	136	Issue		Pages	104768
	Keywords	A1 Journal Article;Reactive oxygen and nitrogen species; Nitro-oxidative stress; Molecular dynamics simulations; Nitrated membranes; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Reactive oxygen and nitrogen species (RONS) are involved in many biochemical processes, including nitrooxidative stress that causes cancer cell death, observed in cancer therapies such as photodynamic therapy and cold atmospheric plasma. However, their mechanisms of action and selectivity still remain elusive due to the complexity of biological cells. For example, it is not well known how RONS generated by cancer therapies permeate the cell membrane to cause nitro-oxidative damage. There are many studies dedicated to the permeation of RONS across native and oxidized membranes, but not across nitrated membranes, another lipid product also generated during nitro-oxidative stress. Herein, we performed molecular dynamics (MD) simulations to calculate the free energy barrier of RONS permeation across nitrated membranes. Our results show that hydrophilic RONS, such as hydroperoxyl radical (HO2) and peroxynitrous acid (ONOOH), have relatively low barriers compared to hydrogen peroxide (H2O2) and hydroxyl radical (HO), and are more prone to permeate the membrane than for the native or peroxidized membranes, and similar to aldehyde-oxidized membranes. Hydrophobic RONS like molecular oxygen (O2), nitrogen dioxide (NO2) and nitric oxide (NO) even have insignificant barriers for permeation. Compared to native and peroxidized membranes, nitrated membranes are more permeable, suggesting that we must not only consider oxidized membranes during nitro-oxidative stress, but also nitrated membranes, and their role in cancer therapies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000696938800003	Publication Date	2021-08-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0010-4825	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.836	Times cited		Open Access	OpenAccess
	Notes	We thank University of Antwerp and Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted and for providing the computational resources needed for completion of this work. M. Yusupov acknowledges the Flanders Research Foundation (grant 1200219N) for financial support.			Approved	Most recent IF: 1.836
	Call Number	PLASMANT @ plasmant @c:irua:181082			Serial	6807
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	Author	Jehanathan, N.; Georgieva, V.; Saraiva, M.; Depla, D.; Bogaerts, A.; Van Tendeloo, G.
	Title	The influence of Cr and Y on the micro structural evolution of Mg―Cr―O and Mg―Y―O thin films			Type	A1 Journal article
	Year	2011	Publication	Thin solid films : an international journal on the science and technology of thin and thick films	Abbreviated Journal	Thin Solid Films
	Volume	519	Issue	16	Pages	5388-5396
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Electron microscopy for materials research (EMAT)
	Abstract	The compositional influence of Cr and Y on the microstructure of Mg―Cr―O, and Mg―Y―O films synthesized by reactive magnetron sputtering has been investigated by transmission electron microscopy, X-ray diffraction and molecular dynamics simulations. A decrease in crystallinity is observed in these films as the M (Cr or Y) content is increased. It is found that M forms a solid solution with MgO for metal ratios up to ~ 70% and ~ 50% for Cr and Y respectively. Above ~ 70% Cr metal ratio the Mg―Cr―O films are found to be completely amorphous. The Mg―Y―O films are composed of Mg(Y)O and Y2O3 nano crystallites, up to ~ 50% Y metal ratio. Above this ratio, only Y2O3 nano crystallites are found. The preferential < 111> MgO grain alignment is strongly affected by the increase in M content. For M metal ratios up to ~ 50%, there is a selective promotion of the < 100> MgO grain alignments and a decline in the < 111> grain alignments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000292573500013	Publication Date	2011-02-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0040-6090;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.879	Times cited	4	Open Access
	Notes	Iwt			Approved	Most recent IF: 1.879; 2011 IF: 1.890
	Call Number	UA @ lucian @ c:irua:89516			Serial	1618
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	Author	Samani, M.K.; Ding, X.Z.; Khosravian, N.; Amin-Ahmadi, B.; Yi, Y.; Chen, G.; Neyts, E.C.; Bogaerts, A.; Tay, B.K.
	Title	Thermal conductivity of titanium nitride/titanium aluminum nitride multilayer coatings deposited by lateral rotating cathode arc			Type	A1 Journal article
	Year	2015	Publication	Thin solid films : an international journal on the science and technology of thin and thick films	Abbreviated Journal	Thin Solid Films
	Volume	578	Issue	578	Pages	133-138
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A seriesof [TiN/TiAlN]nmultilayer coatingswith different bilayer numbers n=5, 10, 25, 50, and 100 were deposited on stainless steel substrate AISI 304 by a lateral rotating cathode arc technique in a flowing nitrogen atmosphere. The composition and microstructure of the coatings have been analyzed by using energy dispersive X-ray spectroscopy, X-ray diffraction (XRD), and conventional and high-resolution transmission electron microscopy (HRTEM). XRD analysis shows that the preferential orientation growth along the (111) direction is reduced in the multilayer coatings. TEM analysis reveals that the grain size of the coatings decreases with increasing bilayer number. HRTEMimaging of the multilayer coatings shows a high density misfit dislocation between the TiN and TiAlN layers. The cross-plane thermal conductivity of the coatings was measured by a pulsed photothermal reflectance technique. With increasing bilayer number, the multilayer coatings' thermal conductivity decreases gradually. This reduction of thermal conductivity can be ascribed to increased phonon scattering due to the disruption of columnar structure, reduced preferential orientation, decreased grain size of the coatings and present misfit dislocations at the interfaces.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000351686500019	Publication Date	2015-02-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0040-6090;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.879	Times cited	41	Open Access
	Notes				Approved	Most recent IF: 1.879; 2015 IF: 1.759
	Call Number	c:irua:125517			Serial	3626
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	Author	Neyts, E.C.; Bogaerts, A.
	Title	Combining molecular dynamics with Monte Carlo simulations : implementations and applications			Type	A1 Journal article
	Year	2013	Publication	Theoretical chemistry accounts : theory, computation, and modeling	Abbreviated Journal	Theor Chem Acc
	Volume	132	Issue	2	Pages	1320-12
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000318294700010	Publication Date	2012-12-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1432-881X;1432-2234;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.89	Times cited	27	Open Access
	Notes				Approved	Most recent IF: 1.89; 2013 IF: 2.143
	Call Number	UA @ lucian @ c:irua:104725			Serial	404
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	Author	Vanmeert, M.; Razzokov, J.; Mirza, M.U.; Weeks, S.D.; Schepers, G.; Bogaerts, A.; Rozenski, J.; Froeyen, M.; Herdewijn, P.; Pinheiro, V.B.; Lescrinier, E.
	Title	Rational design of an XNA ligase through docking of unbound nucleic acids to toroidal proteins			Type	A1 Journal article
	Year	2019	Publication	Nucleic acids research	Abbreviated Journal	Nucleic Acids Res
	Volume	47	Issue	13	Pages	7130-7142
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Xenobiotic nucleic acids (XNA) are nucleic acid analogues not present in nature that can be used for the storage of genetic information. In vivo XNA applications could be developed into novel biocontainment strategies, but are currently limited by the challenge of developing XNA processing enzymes such as polymerases, ligases and nucleases. Here, we present a structure-guided modelling-based strategy for the rational design of those enzymes essential for the development of XNA molecular biology. Docking of protein domains to unbound double-stranded nucleic acids is used to generate a first approximation of the extensive interaction of nucleic acid processing enzymes with their substrate. Molecular dynamics is used to optimise that prediction allowing, for the first time, the accurate prediction of how proteins that form toroidal complexes with nucleic acids interact with their substrate. Using the Chlorella virus DNA ligase as a proof of principle, we recapitulate the ligase's substrate specificity and successfully predict how to convert it into an XNA-templated XNA ligase.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000490556600047	Publication Date	2019-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0305-1048	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.162	Times cited	1	Open Access
	Notes	European Research Council, FP7/2007-2013 ERC-2012-ADG 20120216/320683 ; KU Leuven, OT/14/128 ; Biotechnology and Biosciences Research Council, BB/N01023X/1 BB/N010221/1 ; Authors are grateful to Prof. Dr A.M.J.J. (Alexandre) Bonvin from the University of Utrecht and the WeNMR institute for his expert contribution. We have greatly benefited from discussions and help from numerous postdocs over the years (in particular, Dr E. Groaz, Dr E. Eremeeva, Dr J. Masschelein, Dr S. Xiaoping and Dr M. Renders) as well as graduate student D. Kestemont and undergraduate student M. Abdel Fattah Ismail. We express our gratitude to L. Margamuljana for helpful discussions and excellent technical assistance on in vitro experiments.			Approved	Most recent IF: 10.162
	Call Number	PLASMANT @ plasmant @c:irua:162105			Serial	5359
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	Author	Osorio-Tejada, J.; van't Veer, K.; Long, N.V.D.; Tran, N.N.; Fulcheri, L.; Patil, B.S.; Bogaerts, A.; Hessel, V.
	Title	Sustainability analysis of methane-to-hydrogen-to-ammonia conversion by integration of high-temperature plasma and non-thermal plasma processes			Type	A1 Journal article
	Year	2022	Publication	Energy Conversion And Management	Abbreviated Journal	Energ Convers Manage
	Volume	269	Issue		Pages	116095
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The Covid era has made us aware of the need for resilient, self-sufficient, and local production. We are likely willing to pay an extra price for that quality. Ammonia (NH3) synthesis accounts for 2 % of global energy production and is an important point of attention for the development of green energy technologies. Therefore, we propose a thermally integrated process for H2 production and NH3 synthesis using plasma technology, and we evaluate its techno-economic performance and CO2 footprint by life cycle assessment (LCA). The key is to integrate energy-wise a high-temperature plasma (HTP) process, with a (low-temperature) non-thermal plasma (NTP) process and to envision their joint economic potential. This particularly means raising the temperature of the NTP process, which is typically below 100 ◦ C, taking advantage of the heat released from the HTP process. For that purpose, we proposed the integrated process and conducted chemical kinetics simulations in the NTP section to determine the thermodynamically feasible operating window of this novel combined plasma process. The results suggest that an NH3 yield of 2.2 mol% can be attained at 302 ◦ C at an energy yield of 1.1 g NH3/kWh. Cost calculations show that the economic performance is far from commercial, mainly because of the too low energy yield of the NTP process. However, when we base our costs on the best literature value and plausible future scenarios for the NTP energy yield, we reach a cost prediction below 452 $/tonne NH3, which is competitive with conventional small-scale Haber-Bosch NH3 synthesis for distributed production. In addition, we demonstrate that biogas can be used as feed, thus allowing the proposed integrated reactor concept to be part of a biogas-to-ammonia circular concept. Moreover, by LCA we demonstrate the environmental benefits of the proposed plant, which could cut by half the carbon emissions when supplied by photovoltaic electricity, and even invert the carbon balance when supplied by wind power due to the avoided emissions of the carbon black credits.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000880662100007	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0196-8904	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.4	Times cited		Open Access	OpenAccess
	Notes	European Research Council; European Commission, 810182 ; The authors acknowledge support from the ERC Synergy Grant “Surface-COnfined fast modulated Plasma for process and Energy intensification” (SCOPE), from the European Commission, with Grant No. 810182.			Approved	Most recent IF: 10.4
	Call Number	PLASMANT @ plasmant @c:irua:191785			Serial	7103
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	Author	Manaigo, F.; Rouwenhorst, K.; Bogaerts, A.; Snyders, R.
	Title	Feasibility study of a small-scale fertilizer production facility based on plasma nitrogen fixation			Type	A1 Journal Article
	Year	2024	Publication	Energy Conversion and Management	Abbreviated Journal	Energy Conversion and Management
	Volume	302	Issue		Pages	118124
	Keywords	A1 Journal Article; Plasma-based nitrogen fixation Haber-Bosch Feasibility study Fertilizer production; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001171038200001	Publication Date	2024-01-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0196-8904	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	10.4	Times cited		Open Access	Not_Open_Access
	Notes	This research is supported by the FNRS-FWO project ‘‘NITROPLASM’’, EOS O005118F. The authors thank Dr. L. Hollevoet (KU Leuven) for the draft reviewing and for providing additional information on the lean NO???? trap.			Approved	Most recent IF: 10.4; 2024 IF: 5.589
	Call Number	PLASMANT @ plasmant @c:irua:204351			Serial	8992
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	Author	Yi, Y.; Wang, X.; Jafarzadeh, A.; Wang, L.; Liu, P.; He, B.; Yan, J.; Zhang, R.; Zhang, H.; Liu, X.; Guo, H.; Neyts, E.C.; Bogaerts, A.
	Title	Plasma-Catalytic Ammonia Reforming of Methane over Cu-Based Catalysts for the Production of HCN and H₂at Reduced Temperature			Type	A1 Journal article
	Year	2021	Publication	Acs Catalysis	Abbreviated Journal	Acs Catal
	Volume	11	Issue	3	Pages	1765-1773
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Industrial production of HCN from NH3 and CH4 not only uses precious Pt or Pt−Rh catalysts but also requires extremely high temperatures (∼1600 K). From an energetic, operational, and safety perspective, a drastic decrease in temperature is highly desirable. Here, we report ammonia reforming of methane for the production of HCN and H2 at 673 K by the combination of CH4/NH3 plasma and a supported Cu/silicalite-1 catalyst. 30% CH4 conversion has been achieved with 79% HCN selectivity. Catalyst characterization and plasma diagnostics reveal that the excellent reaction performance is attributed to metallic Cu active sites. In addition, we propose a possible reaction pathway, viz. E-R reactions with N, NH, NH2, and CH radicals produced in the plasma, for the production of HCN, based on density functional theory calculations. Importantly, the Cu/silicalite-1 catalyst costs less than 5% of the commercial Pt mesh catalyst.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000618540300057	Publication Date	2021-02-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2155-5435	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.614	Times cited		Open Access	OpenAccess
	Notes	Universiteit Antwerpen, 32249 ; China Postdoctoral Science Foundation, 2015M580220 2016T90217 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; National Natural Science Foundation of China, 21503032 ; We acknowledge ﬁnancial support from the National Natural Science Foundation of China [21503032], the China Postdoctoral Science Foundation [grant numbers 2015M580220 and 2016T90217, 2016], the PetroChina Innovation Foundation [2018D-5007-0501], and the TOP research project of the Research Fund of the University of Antwerp [grant ID 32249].			Approved	Most recent IF: 10.614
	Call Number	PLASMANT @ plasmant @c:irua:175880			Serial	6675
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	Author	Han, I.; Song, I.S.; Choi, S.A.; Lee, T.; Yusupov, M.; Shaw, P.; Bogaerts, A.; Choi, E.H.; Ryu, J.J.
	Title	Bioactive Nonthermal Biocompatible Plasma Enhances Migration on Human Gingival Fibroblasts			Type	A1 Journal article
	Year	2023	Publication	Advanced healthcare materials	Abbreviated Journal
	Volume	12	Issue	4	Pages	2200527
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This study hypothesizes that the application of low-dose nonthermal biocompatible dielectric barrier discharge plasma (DBD-NBP) to human gingival fibroblasts (HGFs) will inhibit colony formation but not cell death and induce matrix metalloproteinase (MMP) expression, extracellular matrix (ECM) degradation, and subsequent cell migration, which can result in enhanced wound healing. HGFs treated with plasma for 3 min migrate to each other across the gap faster than those in the control and 5-min treatment groups on days 1 and 3. The plasma-treated HGFs show significantly high expression levels of the cell cycle arrest-related p21 gene and enhanced MMP activity. Focal adhesion kinase (FAK) mediated attenuation of wound healing or actin cytoskeleton rearrangement, and plasma-mediated reversal of this attenuation support the migratory effect of DBD-NBP. Further, this work performs computer simulations to investigate the effect of oxidation on the stability and conformation of the catalytic kinase domain (KD) of FAK. It is found that the oxidation of highly reactive amino acids (AAs) Cys427, Met442, Cys559, Met571, Met617, and Met643 changes the conformation and increases the structural flexibility of the FAK protein and thus modulates its function and activity. Low-dose DBD-NBP-induces host cell cycle arrest, ECM breakdown, and subsequent migration, thus contributing to the enhanced wound healing process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000897762100001	Publication Date	2022-11-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2192-2640	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10	Times cited		Open Access	OpenAccess
	Notes	National Research Foundation of Korea; Kementerian Pendidikan, 2020R1I1A1A01073071 2021R1A6A1A03038785 ;			Approved	Most recent IF: 10; 2023 IF: 5.11
	Call Number	PLASMANT @ plasmant @c:irua:192804			Serial	7242
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	Author	De Backer, J.; Lin, A.; Berghe, W.V.; Bogaerts, A.; Hoogewijs, D.
	Title	Cytoglobin inhibits non-thermal plasma-induced apoptosis in melanoma cells through regulation of the NRF2-mediated antioxidant response			Type	A1 Journal article
	Year	2022	Publication	Redox Biology	Abbreviated Journal	Redox Biol
	Volume	55	Issue		Pages	102399
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Proteinscience, proteomics and epigenetic signaling (PPES)
	Abstract	Melanoma arises from pigment-producing cells called melanocytes located in the basal layers of the epidermis of the skin. Cytoglobin (CYGB) is a ubiquitously expressed hexacoordinated globin that is highly enriched in melanocytes and frequently downregulated during melanomagenesis. Previously, we showed that non-thermal plasma (NTP)-produced reactive oxygen and nitrogen species (RONS) lead to the formation of an intra molecular disulfide bridge that would allow CYGB to function as a redox-sensitive protein. Here, we investigate the cytotoxic effect of indirect NTP treatment in two melanoma cell lines with divergent endogenous CYGB expression levels, and we explore the role of CYGB in determining treatment outcome. Our findings are consistent with previous studies supporting that NTP cytotoxicity is mediated through the production of RONS and leads to apoptotic cell death in melanoma cells. Furthermore, we show that NTP-treated solutions elicit an antioxidant response through the activation of nuclear factor erythroid 2–related factor 2 (NRF2). The knock down and overexpression of CYGB respectively sensitizes and protects melanoma cells from RONS-induced apoptotic cell death. The presence of CYGB enhances heme-oxygenase 1 (HO-1) and NRF2 protein expression levels, whereas the absence impairs their expression. Moreover, analysis of the CYGB-dependent transcriptome demonstrates the tumor suppressor long non-coding RNA maternally expressed 3 (MEG3) as a hitherto unde scribed link between CYGB and NRF2. Thus, the presence of CYGB, at least in melanoma cells, seems to play a central role in determining the therapeutic outcome of RONS-inducing anticancer therapies, like NTP-treated solutions, possessing both tumor-suppressive and oncogenic features. Hence, CYGB expression could be of in terest either as a biomarker or as a candidate for future targeted therapies in melanoma.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000844595100002	Publication Date	0000-00-00
	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	11.4	Times cited		Open Access	OpenAccess
	Notes	This work was funded in part by the Research Foundation – Flanders (FWO) and the Flemish Government. The FWO fellowships and grants that funded this work include: 12S9221 N (Abraham Lin) and G044420 N (Abraham Lin and Annemie Bogaerts). Joey De Backer acknowledges a visiting fellowship from the University of Fribourg. David Hoogewijs acknowledges support by the Swiss National Science Foundation (grants 31003A173000 and 310030207460).			Approved	Most recent IF: 11.4
	Call Number	PLASMANT @ plasmant @c:irua:190635			Serial	7101
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	Author	Oliveira, M.C.; Verswyvel, H.; Smits, E.; Cordeiro, R.M.; Bogaerts, A.; Lin, A.
	Title	The pro- and anti-tumoral properties of gap junctions in cancer and their role in therapeutic strategies			Type	A1 Journal article
	Year	2022	Publication	Redox Biology	Abbreviated Journal	Redox Biol
	Volume	57	Issue		Pages	102503
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
	Abstract	Gap junctions (GJs), essential structures for cell-cell communication, are made of two hemichannels (commonly called connexons), one on each adjacent cell. Found in almost all cells, GJs play a pivotal role in many physiological and cellular processes, and have even been linked to the progression of diseases, such as cancer. Modulation of GJs is under investigation as a therapeutic strategy to kill tumor cells. Furthermore, GJs have also been studied for their key role in activating anti-cancer immunity and propagating radiation- and oxidative stress-induced cell death to neighboring cells, a process known as the bystander effect. While, gap junction (GJ)based therapeutic strategies are being developed, one major challenge has been the paradoxical role of GJs in both tumor progression and suppression, based on GJ composition, cancer factors, and tumoral context. Therefore, understanding the mechanisms of action, regulation, and the dual characteristics of GJs in cancer is critical for developing effective therapeutics. In this review, we provide an overview of the current under standing of GJs structure, function, and paradoxical pro- and anti-tumoral role in cancer. We also discuss the treatment strategies to target these GJs properties for anti-cancer responses, via modulation of GJ function.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000871090800004	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2213-2317	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	11.4	Times cited		Open Access	OpenAccess
	Notes	We thank Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted, and the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp, for providing the computational resources needed for running the simulations. This work was also funded in part by the funded by the Research Foundation – Flanders (FWO) and the Flemish Government. The FWO fellowships and grants that funded this work include: 12S9221N (Abraham Lin), G044420N (Abraham Lin and Annemie Bogaerts), and 1S67621N (Hanne Verswyvel). Figs. 1, 4 and 5 were created in BioRender.com.			Approved	Most recent IF: 11.4
	Call Number	PLASMANT @ plasmant @c:irua:191362			Serial	7112
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	Author	Kirschhock, C.E.A.; Liang, D.; Aerts, A.; Aerts, C.A.; Kremer, S.P.B.; Jacobs, P.A.; Van Tendeloo, G.; Martens, J.A.
	Title	On the TEM and AFM evidence of zeosil nanoslabs present during the synthesis of silicalite-1 : reply			Type	L1 Letter to the editor
	Year	2004	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	43	Issue	35	Pages	4562-4564
	Keywords	L1 Letter to the editor; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000224008400003	Publication Date	2004-08-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851;1521-3773;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited		Open Access
	Notes	Fwo; Iap-Pai			Approved	Most recent IF: 11.994; 2004 IF: 9.161
	Call Number	UA @ lucian @ c:irua:103253			Serial	2457
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	Author	Philippaerts, A.; Paulussen, S.; Breesch, A.; Turner, S.; Lebedev, O.I.; Van Tendeloo, G.; Sels, B.; Jacobs, P.
	Title	Unprecedented shape selectivity in hydrogenation of triacylglycerol molecules with Pt/ZSM-5 zeolite			Type	A1 Journal article
	Year	2011	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	50	Issue	17	Pages	3947-3949
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Well tuned: ZSM-5 with platinum nanoparticles preferably hydrogenates trans fatty acids over cis isomers in model triacylglycerols for geometric reasons. The central fatty acid chain reacts faster, pointing to pore mouth adsorption in a tuning fork conformation (see picture). This conformation induces stepwise hydrogenation, resulting in fast removal of the unstable central triene, while formation of saturated chains is limited.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000289514100025	Publication Date	2011-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited	31	Open Access
	Notes				Approved	Most recent IF: 11.994; 2011 IF: 13.455
	Call Number	UA @ lucian @ c:irua:88381			Serial	3814
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	Author	Khalilov, U.; Bogaerts, A.; Neyts, E.C.
	Title	Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors			Type	A1 Journal article
	Year	2015	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	6	Issue	6	Pages	10306
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level.
	Address	PLASMANT research group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerpen, Belgium
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000367584500001	Publication Date	2015-12-22
	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	37	Open Access
	Notes	The authors gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, grant number 12M1315N. 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 Universiteit Antwerpen. We thank Professor Adri C. T. van Duin for sharing the ReaxFF code.			Approved	Most recent IF: 12.124; 2015 IF: 11.470
	Call Number	c:irua:129975			Serial	3990
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	Author	Van Aelst, J.; Verboekend, D.; Philippaerts, A.; Nuttens, N.; Kurttepeli, M.; Gobechiya, E.; Haouas, M.; Sree, S.P.; Denayer, J.F.M.; Martens, J.A.; Kirschhock, C.E.A.; Taulelle, F.; Bals, S.; Baron, G.V.; Jacobs, P.A.; Sels, B.F.
	Title	Catalyst design by NH₄OH treatment of USY zeolite			Type	A1 Journal article
	Year	2015	Publication	Advanced functional materials	Abbreviated Journal	Adv Funct Mater
	Volume	25	Issue	25	Pages	7130-7144
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Hierarchical zeolites are a class of superior catalysts which couples the intrinsic zeolitic properties to enhanced accessibility and intracrystalline mass transport to and from the active sites. The design of hierarchical USY (Ultra-Stable Y) catalysts is achieved using a sustainable postsynthetic room temperature treatment with mildly alkaline NH4OH ( 0.02(M)) solutions. Starting from a commercial dealuminated USY zeolite (Si/Al = 47), a hierarchical material is obtained by selective and tuneable creation of interconnected and accessible small mesopores (2- 6 nm). In addition, the treatment immediately yields the NH4+ form without the need for additional ion exchange. After NH4OH modification, the crystal morphology is retained, whereas the microporosity and relative crystallinity are decreased. The gradual formation of dense amorphous phases throughout the crystal without significant framework atom leaching rationalizes the very high material yields (>90%). The superior catalytic performance of the developed hierarchical zeolites is demonstrated in the acid-catalyzed isomerization of alpha-pinene and the metal-catalyzed conjugation of safflower oil. Significant improvements in activity and selectivity are attained, as well as a lowered susceptibility to deactivation. The catalytic performance is intimately related to the introduced mesopores, hence enhanced mass transport capacity, and the retained intrinsic zeolitic properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000366503700003	Publication Date	2015-10-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1616-301x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	64	Open Access	OpenAccess
	Notes	; The authors thank Dr. M. Thommes and Dr. K. Cychosz for numerous and helpful discussions on the correct evaluation of the Ar isotherms. I. Cuppens is acknowledged for ICP-AES analyses. Research was funded through a PhD grant to J.V.A. of the Agency for Innovation by Science and Technology in Flanders (IWT). D.V. and A.P. acknowledge F.W.O.-Vlaanderen (Research Foundation Flanders) for a postdoctoral fellowship. N.N. thanks the KU Leuven for financial support (FLOF). E.G., C.K., and J.M. acknowledge the long-term structural funding by the Flemish Government (Methusalem). S.B. acknowledges the European Research Council for funding under the European Union's Seventh Framework Programme (FP7/2007-2013)/ERC grant agreement No. 335078-COLOURATOMS. The authors are grateful for financial support by the Belgian government through Interuniversity Attraction Poles (IAP-PAI). They also thank Oleon NV for supplying safflower oil. ; ecas_Sara			Approved	Most recent IF: 12.124; 2015 IF: 11.805
	Call Number	UA @ lucian @ c:irua:130214			Serial	4147
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	Author	Cui, Z.; Meng, S.; Yi, Y.; Jafarzadeh, A.; Li, S.; Neyts, E.C.; Hao, Y.; Li, L.; Zhang, X.; Wang, X.; Bogaerts, A.
	Title	Plasma-catalytic methanol synthesis from CO₂ hydrogenation over a supported Cu cluster catalyst : insights into the reaction mechanism			Type	A1 Journal article
	Year	2022	Publication	Acs Catalysis	Abbreviated Journal	Acs Catal
	Volume	12	Issue	2	Pages	1326-1337
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma-catalytic CO, hydrogenation for methanol production is gaining increasing interest, but our understanding of its reaction mechanism remains primitive. We present a combined experimental/computational study on plasma-catalytic CO, hydrogenation to CH3OH over a size-selected Cu/gamma-Al2O3 catalyst. Our experiments demonstrate a synergistic effect between the Cu/gamma-Al2O3 catalyst and the CO2/H-2 plasma, achieving a CO2 conversion of 10% at 4 wt % Cu loading and a CH3OH selectivity near 50% further rising to 65% with H2O addition (for a H2O/CO2 ratio of 1). Furthermore, the energy consumption for CH3OH production was more than 20 times lower than with plasma only. We carried out density functional theory calculations over a Cu-13/gamma-Al2O3 model, which reveal that the interfacial sites of the Cu-13 cluster and gamma-Al2O3 support show a bifunctional effect: they not only activate the CO2 molecules but also strongly adsorb key intermediates to promote their hydrogenation further. Reactive plasma species can regulate the catalyst surface reactions via the Eley-Rideal (E-R) mechanism, which accelerates the hydrogenation process and promotes the generation of the key intermediates. H2O can promote the CH3OH desorption by competitive adsorption over the Cu-13/gamma-Al2O3 surface. This study provides new insights into CO2 hydrogenation through plasma catalysis, and it provides inspiration for the conversion of some other small molecules (CH4, N-2, CO, etc.) by plasma catalysis using supported-metal clusters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000742735600001	Publication Date	2022-01-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2155-5435	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.9	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 12.9
	Call Number	UA @ admin @ c:irua:186416			Serial	7192
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	Author	Mehta, P.; Barboun, P.M.; Engelmann, Y.; Go, D.B.; Bogaerts, A.; Schneider, W.F.; Hicks, J.C.
	Title	Plasma-Catalytic Ammonia Synthesis beyond the Equilibrium Limit			Type	A1 Journal article
	Year	2020	Publication	Acs Catalysis	Abbreviated Journal	Acs Catal
	Volume	10	Issue	12	Pages	6726-6734
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We explore the consequences of nonthermal plasma-activation on product yields in catalytic ammonia synthesis, a reaction that is equilibrium-limited at elevated temperatures. We employ a minimal microkinetic model that incorporates the inﬂuence of plasma-activation on N2 dissociation rates to predict NH3 yields into and across the equilibrium-limited regime. NH3 yields are predicted to exceed bulk thermodynamic equilibrium limits on materials that are thermal-rate-limited by N2 dissociation. In all cases, yields revert to bulk equilibrium at temperatures at which thermal reaction rates exceed plasma-activated ones. Beyond-equilibrium NH3 yields are observed in a packed bed dielectric barrier discharge reactor and exhibit sensitivity to catalytic material choice in a way consistent with model predictions. The approach and results highlight the opportunity to exploit synergies between nonthermal plasmas and catalysts to aﬀect transformations at conditions inaccessible through thermal routes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000543663800015	Publication Date	2020-06-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2155-5435	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.9	Times cited		Open Access
	Notes	University of Notre Dame; Basic Energy Sciences, DE-SC-0016543 ; Air Force Office of Scientific Research, FA9550-18-1- 0157 ; This work was supported by the U.S. Department of Energy, Oﬃce of Science, Basic Energy Sciences, Sustainable Ammonia Synthesis Program, under Award DE-SC-0016543 and by the U.S. Air Force Oﬃce of Scientiﬁc Research, under Award FA9550-18-1-0157. P.M. acknowledges support through the Eilers Graduate Fellowship for Energy Related Research from the University of Notre Dame. Computational resources were provided by the Notre Dame Center for Research Computing. We thank the Notre Dame Energy Materials Characterization Facility and the Notre Dame Integrated Imaging Facility for the use of the X-ray diﬀractometer and the transmission electron microscope, respectively.			Approved	Most recent IF: 12.9; 2020 IF: 10.614
	Call Number	PLASMANT @ plasmant @c:irua:170713			Serial	6405
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