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Author Neyts, E.
Title Algemene chemie : van atomen tot thermodynamica Type (down) MA2 Book as author
Year 2014 Publication Abbreviated Journal
Volume Issue Pages 317 p.
Keywords MA2 Book as author; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Acco Place of Publication Leuven Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN 978-90-334-9628-8 Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:128094 Serial 4514
Permanent link to this record
 
 
Author Neyts, E.; Mao, M.; Eckert, M.; Bogaerts, A.
Title Modeling aspects of plasma-enhanced chemical vapor deposition of carbon-based materials Type (down) H1 Book chapter
Year 2012 Publication Abbreviated Journal
Volume Issue Pages 245-290
Keywords H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher CRC Press Place of Publication Boca Raton, Fla Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN 978-1-4398-6676-4 Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:107843 Serial 2109
Permanent link to this record
 
 
Author Nozaki, T.; Neyts, E.C.; Sankaran, M.; Ostrikov, K.(K.); Liu, C.-J.
Title Plasmas for enhanced catalytic processes (ISPCEM 2014) Type (down) Editorial
Year 2015 Publication Catalysis today Abbreviated Journal Catal Today
Volume 256 Issue 256 Pages 1-2
Keywords Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000360085300001 Publication Date 2015-08-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0920-5861; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.636 Times cited 2 Open Access
Notes Approved Most recent IF: 4.636; 2015 IF: 3.893
Call Number c:irua:127407 Serial 2641
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Author Bogaerts, A.; Neyts, E.C.; Rousseau, A.
Title Special issue on fundamentals of plasmasurface interactions Type (down) Editorial
Year 2014 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 47 Issue 22 Pages 220301
Keywords Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Iop publishing ltd Place of Publication Bristol Editor
Language Wos 000336207900001 Publication Date 2014-05-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 2 Open Access
Notes Approved Most recent IF: 2.588; 2014 IF: 2.721
Call Number UA @ lucian @ c:irua:116917 Serial 3068
Permanent link to this record
 
 
Author Neyts, E.C.
Title Special Issue on future directions in plasma nanoscience Type (down) Editorial
Year 2019 Publication Frontiers of Chemical Science and Engineering Abbreviated Journal Front Chem Sci Eng
Volume 13 Issue 2 Pages 199-200
Keywords Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000468848400001 Publication Date 2019-05-14
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 Open Access Not_Open_Access
Notes Approved Most recent IF: 1.712
Call Number UA @ admin @ c:irua:160277 Serial 5280
Permanent link to this record
 
 
Author Mortet, V.; Zhang, L.; Echert, M.; Soltani, A.; d' Haen, J.; Douheret, O.; Moreau, M.; Osswald, S.; Neyts, E.; Troadec, D.; Wagner, P.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K.
Title Characterization of nano-crystalline diamond films grown under continuous DC bias during plasma enhanced chemical vapor deposition Type (down) A3 Journal article
Year 2009 Publication Materials Research Society symposium proceedings Abbreviated Journal
Volume Issue 1203 Pages
Keywords A3 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Nanocrystalline diamond films have generated much interested due to their diamond-like properties and low surface roughness. Several techniques have been used to obtain a high re-nucleation rate, such as hydrogen poor or high methane concentration plasmas. In this work, the properties of nano-diamond films grown on silicon substrates using a continuous DC bias voltage during the complete duration of growth are studied. Subsequently, the layers were characterised by several morphological, structural and optical techniques. Besides a thorough investigation of the surface structure, using SEM and AFM, special attention was paid to the bulk structure of the films. The application of FTIR, XRD, multi wavelength Raman spectroscopy, TEM and EELS yielded a detailed insight in important properties such as the amount of crystallinity, the hydrogen content and grain size. Although these films are smooth, they are under a considerable compressive stress. FTIR spectroscopy points to a high hydrogen content in the films, while Raman and EELS indicate a high concentration of sp2 carbon. TEM and EELS show that these films consist of diamond nano-grains mixed with an amorphous sp2 bonded carbon, these results are consistent with the XRD and UV Raman spectroscopy data.
Address
Corporate Author Thesis
Publisher Place of Publication Wuhan Editor
Language Wos Publication Date 2010-03-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1946-4274; ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:81646 Serial 327
Permanent link to this record
 
 
Author Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M.
Title Comment on “Misinterpretation of the Shuttleworth equation” Type (down) A1 Journal ArticleUA
Year 2024 Publication Scripta Materialia Abbreviated Journal Scripta Materialia
Volume 250 Issue Pages 116186
Keywords A1 Journal Article; CMT
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-05-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-6462 ISBN Additional Links
Impact Factor 6 Times cited Open Access
Notes Research Foundation Flanders; Approved Most recent IF: 6; 2024 IF: 3.747
Call Number UA @ lucian @ CMT Serial 9116
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Author Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M.
Title Capillary Condensation of Water in Graphene Nanocapillaries Type (down) A1 Journal ArticleUA
Year 2024 Publication Nano Letters Abbreviated Journal Nano Lett.
Volume 24 Issue 18 Pages 5625-5630
Keywords A1 Journal Article; CMT
Abstract Recent experiments have revealed that the macroscopic Kelvin equation remains surprisingly accurate even for nanoscale capillaries. This phenomenon was so far explained by the oscillatory behavior of the solid−liquid interfacial free energy. We here demonstrate thermodynamic and capillarity inconsistencies with this explanation. After revising the Kelvin equation, we ascribe its validity at nanoscale confinement to the effect of disjoining pressure.

To substantiate our hypothesis, we employed molecular dynamics simulations to evaluate interfacial heat transfer and wetting properties. Our assessments unveil a breakdown in a previously established proportionality between the work of adhesion and the Kapitza conductance at capillary heights below 1.3 nm, where the dominance of the work of adhesion shifts primarily from energy to entropy. Alternatively, the peak density of the initial water layer can effectively probe the work of adhesion. Unlike under bulk conditions, high confinement renders the work of adhesion entropically unfavorable.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-05-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1530-6984 ISBN Additional Links
Impact Factor 10.8 Times cited Open Access
Notes This work was supported by Research Foundation-Flanders (FWO, project No. G099219N). The computational resources used in this work were provided by the HPC core facility CalcUA of the University of Antwerp, and the Flemish Supercomputer Center (VSC), funded by FWO and the Flemish Government. Approved Most recent IF: 10.8; 2024 IF: 12.712
Call Number UA @ lucian @ Serial 9123
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Author Bal, K.M.; Neyts, E.C.
Title Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption Type (down) A1 Journal Article;plasma catalysis
Year 2021 Publication Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys
Volume 54 Issue 39 Pages 394004
Keywords A1 Journal Article;plasma catalysis; vibrational nonequilibrium; dissociative chemisorption; free energy barriers; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed that vibrationally excited molecules are important in plasma catalysis because their presence lowers the apparent activation energy of dissociative chemisorption reactions and thus increases the conversion rate. A detailed atomic-level understanding of vibrationally stimulated catalytic reactions in the context of plasma catalysis is however lacking. Here, we couple a recently developed statistical model of a plasma-induced vibrational nonequilibrium to molecular dynamics simulations, enhanced sampling methods, and machine learning techniques. We quantify the impact of a vibrational nonequilibrium on the dissociative chemisorption barrier of H2 and CH4 on nickel catalysts over a wide range of vibrational temperatures. We investigate the effect of surface structure and compare the role of different vibrational modes of methane in the dissociation process. For low vibrational temperatures, very high vibrational efficacies are found, and energy in bend vibrations appears to dominate the dissociation of methane. The relative impact of vibrational nonequilibrium is much higher on terrace sites than on surface steps. We then show how our simulations can help to interpret recent experimental results, and suggest new paths to a better understanding of plasma catalysis.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000674464100001 Publication Date 2021-09-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, 12ZI420N ; K M B was funded as a junior postdoctoral fellow of the FWO (Research Foundation—Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. HLDA calculations were performed with a script provided by G Piccini. Approved Most recent IF: 2.588
Call Number PLASMANT @ plasmant @c:irua:179830 Serial 6808
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Author Engelmann, Y.; van ’t Veer, K.; Gorbanev, Y.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A.
Title Plasma Catalysis for Ammonia Synthesis: A Microkinetic Modeling Study on the Contributions of Eley–Rideal Reactions Type (down) A1 Journal Article;Plasma catalysis
Year 2021 Publication Acs Sustainable Chemistry & Engineering Abbreviated Journal Acs Sustain Chem Eng
Volume 9 Issue 39 Pages 13151-13163
Keywords A1 Journal Article;Plasma catalysis; Eley−Rideal reactions; Volcano plots; Vibrational excitation; Radical reactions; Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract Plasma catalysis is an emerging new technology for the electrification and downscaling of NH3 synthesis. Increasing attention is being paid to the optimization of plasma catalysis with respect to the plasma conditions, the catalyst material, and their mutual interaction. In this work we use microkinetic models to study how the total conversion process is impacted by the combination of different plasma conditions and transition metal catalysts. We study how plasma-generated radicals and vibrationally excited N2 (present in a dielectric barrier discharge plasma) interact with the catalyst and impact the NH3 turnover frequencies (TOFs). Both filamentary and uniform plasmas are studied, based on plasma chemistry models that provided plasma phase speciation and vibrational distribution functions. The Langmuir−Hinshelwood reaction rate coefficients (i.e., adsorption reactions and subsequent reactions among adsorbates) are determined using conventional scaling relations. An additional set of Eley−Rideal reactions (i.e., direct reactions of plasma radicals with adsorbates) was added and a sensitivity analysis on the assumed reaction rate coefficients was performed. We first show the impact of different vibrational distribution functions on the catalytic dissociation of N2 and subsequent production of NH3, and we gradually include more radical reactions, to illustrate the contribution of these species and their corresponding reaction pathways. Analysis over a large range of catalysts indicates that different transition metals (metals such as Rh, Ni, Pt, and Pd) optimize the NH3TOFs depending on the population of the vibrational levels of N2. At higher concentrations of plasma-generated radicals, the NH3 TOFs become less dependent on the catalyst material, due to radical adsorptions on the more noble catalysts and Eley−Rideal reactions on the less noble catalysts.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000705367800004 Publication Date 2021-10-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2168-0485 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.951 Times cited Open Access OpenAccess
Notes Basic Energy Sciences, DE-SC0021107 ; Vlaamse regering, HBC.2019.0108 ; H2020 European Research Council, 810182 ; Methusalem project – University of Antwerp; Excellence of science FWO-FNRS, GoF9618n ; TOP-BOF – University of Antwerp; DOCPRO3 – University of Antwerp; We acknowledge the financial support from the DOC-PRO3, the TOP-BOF, and the Methusalem project of the University of Antwerp, as well as from the European Research Council (ERC) (grant agreement No, 810182−SCOPE ERC Synergy project), under the European Union’s Horizon 2020 research and innovation programme, the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108), and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). Calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), 13162 Approved Most recent IF: 5.951
Call Number PLASMANT @ plasmant @c:irua:182482 Serial 6811
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Author Huygh, S.; Neyts, E.C.
Title Adsorption of C and CHx radicals on anatase (001) and the influence of oxygen vacancies Type (down) A1 Journal article
Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 119 Issue 119 Pages 4908-4921
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000350840700052 Publication Date 2015-02-18
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 13 Open Access
Notes Approved Most recent IF: 4.536; 2015 IF: 4.772
Call Number c:irua:124909 Serial 63
Permanent link to this record
 
 
Author Yusupov, M.; Neyts, E.C.; Khalilov, U.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A.
Title Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls Type (down) A1 Journal article
Year 2012 Publication New journal of physics Abbreviated Journal New J Phys
Volume 14 Issue 9 Pages 093043
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In recent years there has been growing interest in the use of low-temperature atmospheric pressure plasmas for biomedical applications. Currently, however, there is very little fundamental knowledge regarding the relevant interaction mechanisms of plasma species with living cells. In this paper, we investigate the interaction of important plasma species, such as O3, O2 and O atoms, with bacterial peptidoglycan (or murein) by means of reactive molecular dynamics simulations. Specifically, we use the peptidoglycan structure to model the gram-positive bacterium Staphylococcus aureus murein. Peptidoglycan is the outer protective barrier in bacteria and can therefore interact directly with plasma species. Our results demonstrate that among the species mentioned above, O3 molecules and especially O atoms can break important bonds of the peptidoglycan structure (i.e. CO, CN and CC bonds), which subsequently leads to the destruction of the bacterial cell wall. This study is important for gaining a fundamental insight into the chemical damaging mechanisms of the bacterial peptidoglycan structure on the atomic scale.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000309393400001 Publication Date 2012-09-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.786 Times cited 47 Open Access
Notes Approved Most recent IF: 3.786; 2012 IF: 4.063
Call Number UA @ lucian @ c:irua:101014 Serial 189
Permanent link to this record
 
 
Author Elliott, J.A.; Shibuta, Y.; Amara, H.; Bichara, C.; Neyts, E.C.
Title Atomistic modelling of CVD synthesis of carbon nanotubes and graphene Type (down) A1 Journal article
Year 2013 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 5 Issue 15 Pages 6662-6676
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We discuss the synthesis of carbon nanotubes (CNTs) and graphene by catalytic chemical vapour deposition (CCVD) and plasma-enhanced CVD (PECVD), summarising the state-of-the-art understanding of mechanisms controlling their growth rate, chiral angle, number of layers (walls), diameter, length and quality (defects), before presenting a new model for 2D nucleation of a graphene sheet from amorphous carbon on a nickel surface. Although many groups have modelled this process using a variety of techniques, we ask whether there are any complementary ideas emerging from the different proposed growth mechanisms, and whether different modelling techniques can give the same answers for a given mechanism. Subsequently, by comparing the results of tight-binding, semi-empirical molecular orbital theory and reactive bond order force field calculations, we demonstrate that graphene on crystalline Ni(111) is thermodynamically stable with respect to the corresponding amorphous metal and carbon structures. Finally, we show in principle how a complementary heterogeneous nucleation step may play a key role in the transformation from amorphous carbon to graphene on the metal surface. We conclude that achieving the conditions under which this complementary crystallisation process can occur may be a promising method to gain better control over the growth processes of both graphene from flat metal surfaces and CNTs from catalyst nanoparticles.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000321675600003 Publication Date 2013-06-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 52 Open Access
Notes Approved Most recent IF: 7.367; 2013 IF: 6.739
Call Number UA @ lucian @ c:irua:109231 Serial 200
Permanent link to this record
 
 
Author Neyts, E.; Shibuta, Y.; Bogaerts, A.
Title Bond switching regimes in nickel and nickel-carbon nanoclusters Type (down) 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
Permanent link to this record
 
 
Author Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T.
Title Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature? Type (down) A1 Journal article
Year 2011 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 115 Issue 50 Pages 24839-24848
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000297947700050 Publication Date 2011-11-16
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 36 Open Access
Notes Approved Most recent IF: 4.536; 2011 IF: 4.805
Call Number UA @ lucian @ c:irua:94303 Serial 273
Permanent link to this record
 
 
Author Neyts, E.C.; Shibuta, Y.; van Duin, A.C.T.; Bogaerts, A.
Title Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations Type (down) A1 Journal article
Year 2010 Publication ACS nano Abbreviated Journal Acs Nano
Volume 4 Issue 11 Pages 6665-6672
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics−Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000284438000043 Publication Date 2010-10-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1936-0851;1936-086X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.942 Times cited 129 Open Access
Notes Approved Most recent IF: 13.942; 2010 IF: 9.865
Call Number UA @ lucian @ c:irua:84759 Serial 294
Permanent link to this record
 
 
Author Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
Title Changing chirality during single-walled carbon nanotube growth : a reactive molecular dynamics/Monte Carlo study Type (down) A1 Journal article
Year 2011 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc
Volume 133 Issue 43 Pages 17225-17231
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The growth mechanism and chirality formation of a single-walled carbon nanotube (SWNT) on a surface-bound nickel nanocluster are investigated by hybrid reactive molecular dynamics/force-biased Monte Carlo simulations. The validity of the interatomic potential used, the so-called ReaxFF potential, for simulating catalytic SWNT growth is demonstrated. The SWNT growth process was found to be in agreement with previous studies and observed to proceed through a number of distinct steps, viz., the dissolution of carbon in the metallic particle, the surface segregation of carbon with the formation of aggregated carbon clusters on the surface, the formation of graphitic islands that grow into SWNT caps, and finally continued growth of the SWNT. Moreover, it is clearly illustrated in the present study that during the growth process, the carbon network is continuously restructured by a metal-mediated process, thereby healing many topological defects. It is also found that a cap can nucleate and disappear again, which was not observed in previous simulations. Encapsulation of the nanoparticle is observed to be prevented by the carbon network migrating as a whole over the cluster surface. Finally, for the first time, the chirality of the growing SWNT cap is observed to change from (11,0) over (9,3) to (7,7). It is demonstrated that this change in chirality is due to the metal-mediated restructuring process.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000297380900026 Publication Date 2011-10-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0002-7863;1520-5126; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.858 Times cited 116 Open Access
Notes Approved Most recent IF: 13.858; 2011 IF: 9.907
Call Number UA @ lucian @ c:irua:92043 Serial 309
Permanent link to this record
 
 
Author Neyts, E.C.; Bogaerts, A.
Title Combining molecular dynamics with Monte Carlo simulations : implementations and applications Type (down) 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
Permanent link to this record
 
 
Author Hoon Park, J.; Kumar, N.; Hoon Park, D.; Yusupov, M.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A.; Ho Kang, M.; Sup Uhm, H.; Ha Choi, E.; Attri, P.;
Title A comparative study for the inactivation of multidrug resistance bacteria using dielectric barrier discharge and nano-second pulsed plasma Type (down) A1 Journal article
Year 2015 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 5 Issue 5 Pages 13849
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Bacteria can be inactivated through various physical and chemical means, and these have always been the focus of extensive research. To further improve the methodology for these ends, two types of plasma systems were investigated: nano-second pulsed plasma (NPP) as liquid discharge plasma and an Argon gas-feeding dielectric barrier discharge (Ar-DBD) as a form of surface plasma. To understand the sterilizing action of these two different plasma sources, we performed experiments with Staphylococcus aureus (S. aureus) bacteria (wild type) and multidrug resistant bacteria (Penicillum-resistant, Methicillin-resistant and Gentamicin-resistant). We observed that both plasma sources can inactivate both the wild type and multidrug-resistant bacteria to a good extent. Moreover, we observed a change in the surface morphology, gene expression and β-lactamase activity. Furthermore, we used X-ray photoelectron spectroscopy to investigate the variation in functional groups (C-H/C-C, C-OH and C=O) of the peptidoglycan (PG) resulting from exposure to plasma species. To obtain atomic scale insight in the plasma-cell interactions and support our experimental observations, we have performed molecular dynamics simulations to study the effects of plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, on the dissociation/formation of above mentioned functional groups in PG.
Address
Corporate Author Thesis
Publisher Nature Publishing Group Place of Publication London Editor
Language Wos 000360909000001 Publication Date 2015-09-09
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 32 Open Access
Notes Approved Most recent IF: 4.259; 2015 IF: 5.578
Call Number c:irua:127410 Serial 419
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Author Bogaerts, A.; Bultinck, E.; Eckert, M.; Georgieva, V.; Mao, M.; Neyts, E.; Schwaederlé, L.
Title Computer modeling of plasmas and plasma-surface interactions Type (down) A1 Journal article
Year 2009 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 6 Issue 5 Pages 295-307
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper, an overview is given of different modeling approaches used for describing gas discharge plasmas, as well as plasma-surface interactions. A fluid model is illustrated for describing the detailed plasma chemistry in capacitively coupled rf discharges. The strengths and limitations of Monte Carlo simulations and of a particle-in-cell-Monte Carlo collisions model are explained for a magnetron discharge, whereas the capabilities of a hybrid Monte Carlo-fluid approach are illustrated for a direct current glow discharge used for spectrochemical analysis of materials. Finally, some examples of molecular dynamics simulations, for the purpose of plasma-deposition, are given.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000266471800003 Publication Date 2009-04-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850;1612-8869; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.846 Times cited 18 Open Access
Notes Approved Most recent IF: 2.846; 2009 IF: 4.037
Call Number UA @ lucian @ c:irua:76833 Serial 461
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Author Bogaerts, A.; Eckert, M.; Mao, M.; Neyts, E.
Title Computer modelling of the plasma chemistry and plasma-based growth mechanisms for nanostructured materials Type (down) A1 Journal article
Year 2011 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 44 Issue 17 Pages 174030-174030,16
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this review paper, an overview is given of different modelling efforts for plasmas used for the formation and growth of nanostructured materials. This includes both the plasma chemistry, providing information on the precursors for nanostructure formation, as well as the growth processes itself. We limit ourselves to carbon (and silicon) nanostructures. Examples of the plasma modelling comprise nanoparticle formation in silane and hydrocarbon plasmas, as well as the plasma chemistry giving rise to carbon nanostructure formation, such as (ultra)nanocrystalline diamond ((U)NCD) and carbon nanotubes (CNTs). The second part of the paper deals with the simulation of the (plasma-based) growth mechanisms of the same carbon nanostructures, i.e. (U)NCD and CNTs, both by mechanistic modelling and detailed atomistic simulations.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000289512700030 Publication Date 2011-04-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 25 Open Access
Notes Approved Most recent IF: 2.588; 2011 IF: 2.544
Call Number UA @ lucian @ c:irua:88364 Serial 463
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Author Bogaerts, A.; de Bleecker, K.; Georgieva, V.; Kolev, I.; Madani, M.; Neyts, E.
Title Computer simulations for processing plasmas Type (down) A1 Journal article
Year 2006 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 3 Issue 2 Pages 110-119
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000235628300003 Publication Date 2006-02-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850;1612-8869; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.846 Times cited 8 Open Access
Notes Approved Most recent IF: 2.846; 2006 IF: 2.298
Call Number UA @ lucian @ c:irua:56076 Serial 465
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Author Neyts, E.C.; Yusupov, M.; Verlackt, C.C.; Bogaerts, A.
Title Computer simulations of plasmabiomolecule and plasmatissue interactions for a better insight in plasma medicine Type (down) A1 Journal article
Year 2014 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 47 Issue 29 Pages 293001
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma medicine is a rapidly evolving multidisciplinary field at the intersection of chemistry, biochemistry, physics, biology, medicine and bioengineering. It holds great potential in medical, health care, dentistry, surgical, food treatment and other applications. This multidisciplinary nature and variety of possible applications come along with an inherent and intrinsic complexity. Advancing plasma medicine to the stage that it becomes an everyday tool in its respective fields requires a fundamental understanding of the basic processes, which is lacking so far. However, some major advances have already been made through detailed experiments over the last 15 years. Complementary, computer simulations may provide insight that is difficultif not impossibleto obtain through experiments. In this review, we aim to provide an overview of the various simulations that have been carried out in the context of plasma medicine so far, or that are relevant for plasma medicine. We focus our attention mostly on atomistic simulations dealing with plasmabiomolecule interactions. We also provide a perspective and tentative list of opportunities for future modelling studies that are likely to further advance the field.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000338860300001 Publication Date 2014-06-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 28 Open Access
Notes Approved Most recent IF: 2.588; 2014 IF: 2.721
Call Number UA @ lucian @ c:irua:117853 Serial 472
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Author Neyts, E.C.; Ostrikov, K.; Han, Z.J.; Kumar, S.; van Duin, A.C.T.; Bogaerts, A.
Title Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment Type (down) A1 Journal article
Year 2013 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 110 Issue 6 Pages 065501-65505
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Structural defects inevitably appear during the nucleation event that determines the structure and properties of single-walled carbon nanotubes. By combining ion bombardment experiments with atomistic simulations we reveal that ion bombardment in a suitable energy range allows these defects to be healed resulting in an enhanced nucleation of the carbon nanotube cap. The enhanced growth of the nanotube cap is explained by a nonthermal ion-induced graphene network restructuring mechanism.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000314687300022 Publication Date 2013-02-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 50 Open Access
Notes Approved Most recent IF: 8.462; 2013 IF: 7.728
Call Number UA @ lucian @ c:irua:105306 Serial 616
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Author Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M.
Title Densification of thin a-C: H films grown from low-kinetic energy hydrocarbon radicals under the influence of H and C particle fluxes: a molecular dynamics study Type (down) A1 Journal article
Year 2006 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 39 Issue 9 Pages 1948-1953
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000238233900035 Publication Date 2006-04-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 3 Open Access
Notes Approved Most recent IF: 2.588; 2006 IF: 2.077
Call Number UA @ lucian @ c:irua:57254 Serial 634
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Author Neyts, E.; Maeyens, A.; Pourtois, G.; Bogaerts, A.
Title A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation Type (down) A1 Journal article
Year 2011 Publication Carbon Abbreviated Journal Carbon
Volume 49 Issue 3 Pages 1013-1017
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Using self-consistent KohnSham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C60 and the heterofullerene C59Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000286683500032 Publication Date 2010-11-14
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 13 Open Access
Notes Approved Most recent IF: 6.337; 2011 IF: 5.378
Call Number UA @ lucian @ c:irua:85139 Serial 639
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Author Huygh, S.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C.
Title Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide Type (down) A1 Journal article
Year 2014 Publication Computational materials science Abbreviated Journal Comp Mater Sci
Volume 95 Issue Pages 579-591
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A reactive ReaxFF force field is developed for studying the influence of intrinsic point defects on the chemistry with TiO2 condensed phases. The force field parameters are optimized to ab initio data for the equations of state, relative phase stabilities for titanium and titanium dioxide, potential energy differences for (TiO2)n-clusters (n = 116). Also data for intrinsic point defects in anatase were added. These data contain formation energies for interstitial titanium and oxygen vacancies, diffusion barriers of the oxygen vacancies and molecular oxygen adsorption on a reduced anatase (101) surface. Employing the resulting force field, we study the influence of concentration of oxygen vacancies and expansion or compression of an anatase surface on the diffusion of the oxygen vacancies. Also the barrier for oxygen diffusion in the subsurface region is evaluated using this force field. This diffusion barrier of 27.7 kcal/mol indicates that the lateral redistribution of oxygen vacancies on the surface and in the subsurface will be dominated by their diffusion in the subsurface, since both this barrier as well as the barriers for diffusion from the surface to the subsurface and vice versa (17.07 kcal/mol and 21.91 kcal/mol, respectively, as calculated with DFT), are significantly lower than for diffusion on the surface (61.12 kcal/mol as calculated with DFT).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000343781700077 Publication Date 2014-09-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0927-0256; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.292 Times cited 15 Open Access
Notes Approved Most recent IF: 2.292; 2014 IF: 2.131
Call Number UA @ lucian @ c:irua:119409 Serial 682
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Author Eckert, M.; Neyts, E.; Bogaerts, A.
Title Differences between ultrananocrystalline and nanocrystalline diamond growth: theoretical investigation of CxHy species at diamond step edges Type (down) A1 Journal article
Year 2010 Publication Crystal growth & design Abbreviated Journal Cryst Growth Des
Volume 10 Issue 9 Pages 4123-4134
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The behavior of hydrocarbon species at step edges of diamond terraces is investigated by means of combined molecular dynamics−Metropolis Monte Carlo simulations. The results show that the formation of ballas-like diamond films (like UNCD) and well-faceted diamond films (like NCD) can be related to the gas phase concentrations of CxHy in a new manner: Species that have high concentrations above the growing UNCD films suppress the extension of step edges through defect formation. The species that are present above the growing NCD film, however, enhance the extension of diamond terraces, which is believed to result in well-faceted diamond films. Furthermore, it is shown that, during UNCD growth, CxHy species with x ≥ 2 play an important role, in contrast to the currently adopted CVD diamond growth mechanism. Finally, the probabilities for the extension of the diamond (100) terrace are much higher than those for the diamond (111) terrace, which is in full agreement with the experimental observation that diamond (100) facets are more favored than diamond (111) facets during CVD diamond growth.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000281353900042 Publication Date 2010-08-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1528-7483;1528-7505; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.055 Times cited 11 Open Access
Notes Approved Most recent IF: 4.055; 2010 IF: 4.390
Call Number UA @ lucian @ c:irua:83696 Serial 694
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Author Titantah, J.T.; Lamoen, D.; Neyts, E.; Bogaerts, A.
Title The effect of hydrogen on the electronic and bonding properties of amorphous carbon Type (down) A1 Journal article
Year 2006 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 18 Issue 48 Pages 10803-10815
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000242650600008 Publication Date 2006-11-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited 13 Open Access
Notes Approved Most recent IF: 2.649; 2006 IF: 2.038
Call Number UA @ lucian @ c:irua:60468 Serial 816
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Author Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M.
Title Effect of hydrogen on the growth of thin hydrogenated amorphous carbon films from thermal energy radicals Type (down) A1 Journal article
Year 2006 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 88 Issue Pages 141922
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000236612000037 Publication Date 2006-04-06
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 35 Open Access
Notes Approved Most recent IF: 3.411; 2006 IF: 3.977
Call Number UA @ lucian @ c:irua:57642 Serial 817
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