|   | 
Details
   web
Records
Author Klingstedt, M.; Sundberg, M.; Eriksson, L.; Haigh, S.; Kirkland, A.; Grüner, D.; de Backer, A.; Van Aert, S.; Tarasaki, O.
Title Exit wave reconstruction from focal series of HRTEM images, single crystal XRD and total energy studies on SbxWO3+y (x\sim0.11) Type A1 Journal article
Year 2012 Publication (down) Zeitschrift für Kristallographie Abbreviated Journal Z Krist-Cryst Mater
Volume 227 Issue 6 Pages 341-349
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A new tungsten bronze in the SbWO system has been prepared in a solid state reaction from Sb2O3, WO3 and W metal powder. The average structure was determined by single crystal X-ray diffraction. SbxWO3+y (x ∼ 0.11) crystallizes in the orthorhombic space group Pm21n (no. 31), a = 27.8135(9) Å, b = 7.3659(2) Å and c = 3.8672(1) Å. The structure belongs to the (n)-ITB class of intergrowth tungsten bronzes. It contains slabs of hexagonal channels formed by six WO6 octahedra. These slabs are separated by three layers of WO6 octahedra that are arranged in a WO3-type fashion. The WO6 octahedra share all vertices to build up a three-dimensional framework. The hexagonal channels are filled with Sb atoms to ∼80% and additional O atoms. The atoms are shifted out of the center of the channels. Exit-wave reconstruction of focal series of high resolution-transmission-electron-microscope (HRTEM) images combined with statistical paramäeter estimation techniques allowed to study local ordering in the channels. Sb atoms in neighbouring channels tend to be displaced in the same direction, which is in agreement with total energy calculations on ordered structure models, but the ratio of the occupation of the two possible Sb sites varies from channel to channel. The structure of SbxWO3+y exhibits pronounced local modulations.
Address
Corporate Author Thesis
Publisher Place of Publication München Editor
Language Wos 000307314200003 Publication Date 2012-06-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2194-4946; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.179 Times cited 4 Open Access
Notes Fwo; Esteem 026019 Approved Most recent IF: 3.179; 2012 IF: NA
Call Number UA @ lucian @ c:irua:101218 Serial 1131
Permanent link to this record
 

 
Author Belikov, K.N.; Mikhailova, L.I.; Spolnik, Z.M.; Van Grieken, R.
Title EDXRF determination of impurities in potassium dihydrogenphosphate single crystals and raw materials Type A1 Journal article
Year 2006 Publication (down) X-ray spectrometry Abbreviated Journal
Volume 35 Issue 2 Pages 112-115
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000236405500005 Publication Date 2005-10-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0049-8246 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:56727 Serial 7835
Permanent link to this record
 

 
Author Radaelli, P.G.; Marezio, M.; Tholence, J.L.; de Brion, S.; Santoro, A.; Huang, Q.; Capponi, J.J.; Chaillout, C.; Krekels, T.; Van Tendeloo, G.
Title Crystal structure of the double Hg-layer copper oxide superconductor (Hg, Pr)2Ba2(Y, Ca)Cu2O8-\delta as a function of doping Type A1 Journal article
Year 1995 Publication (down) The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids
Volume 56 Issue 10 Pages 1471-1478
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1995RR95600025 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3697 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.853 Times cited 16 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:13323 Serial 573
Permanent link to this record
 

 
Author Radaelli, P.G.; Marezio, M.; Tholence, J.L.; Debrion, S.; Santoro, A.; Huang, Q.; Capponi, J.J.; Chaillout, C.; Krekels, T.; Van Tendeloo, G.
Title Crystal-structure of the double-hg-layer copper-oxide superconductor (Hg,Pr)2Ba2(Y,Ca)Cu2O8-\deltaas a function of doping Type A1 Journal article
Year 1995 Publication (down) The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids
Volume 56 Issue 10 Pages 1471-1478
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The crystal structure of the newly discovered double-Hg-layer copper oxide superconductor (Hg, Pr)(2)Ba-2(Y, Ca)Cu2O8-delta was studied as a function of chemical doping using neutron and electron diffraction and high-resolution transmission electron microscopy (HREM). Rietveld refinements of the structural parameters from neutron powder diffraction data indicate that the oxygen site O3 on the mercury plane is highly defective, being both partially occupied and displaced from the high-symmetry position. The variable concentration of oxygen vacancies partially compensates for the cation doping and, together with the O3 displacement field, makes some of the Hg atoms acquire an unusual pyramidal coordination. HREM images confirm that the structure is of the '2212' type, with very few defects. In some grains, faint superstructure reflections were evidenced by electron diffraction, suggesting that both the oxygen vacancies and the O3 displacement field may order at least on a local scale.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1995RR95600025 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3697; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.853 Times cited 16 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:104423 Serial 574
Permanent link to this record
 

 
Author Surmenev, R.A.; Grubova, I.Y.; Neyts, E.; Teresov, A.D.; Koval, N.N.; Epple, M.; Tyurin, A.I.; Pichugin, V.F.; Chaikina, M.V.; Surmeneva, M.A.
Title Ab initio calculations and a scratch test study of RF-magnetron sputter deposited hydroxyapatite and silicon-containing hydroxyapatite coatings Type A1 Journal article
Year 2020 Publication (down) Surfaces and interfaces Abbreviated Journal
Volume 21 Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A crucial property for implants is their biocompatibility. To ensure biocompatibility, thin coatings of hydroxyapatite (HA) are deposited on the actual implant. In this study, we investigate the effects of the addition of silicate anions to the structure of hydroxyapatite coatings on their adhesion strength via a scratch test and ab initio calculations. We find that both the grain size and adhesion strength decrease with the increase in the silicon content in the HA coating (SiHA). The increase in the silicon content to 1.2 % in the HA coating leads to a decrease in the average crystallite size from 28 to 21 nm, and in the case of 4.6 %, it leads to the formation of an amorphous or nanocrystalline film. The decreases in the grain and crystallite sizes lead to peeling and destruction of the coating from the titanium substrate at lower loads. Further, our ab initio simulations demonstrate an increased number of molecular bonds at the amorphous SiHA-TiO2 interface. However, the experimental results revealed that the structure and grain size have more pronounced effects on the adhesion strength of the coatings. In conclusion, based on the results of the ab initio simulations and the experimental results, we suggest that the presence of Si in the form of silicate ions in the HA coating has a significant impact on the structure, grain size, and number of molecular bonds at the interface and on the adhesion strength of the SiHA coating to the titanium substrate.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000697616300009 Publication Date 2020-10-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2468-0230 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.2 Times cited Open Access
Notes Approved Most recent IF: 6.2; 2020 IF: NA
Call Number UA @ admin @ c:irua:181685 Serial 7400
Permanent link to this record
 

 
Author Hai, G.Q.; Peeters, F.M.; Studart, N.; Marques, G.E.
Title Effects of intersubband coupling on Friedel oscillations in quasi-two-dimensional electron systems Type A1 Journal article
Year 1999 Publication (down) Superlattices and microstructures Abbreviated Journal Superlattice Microst
Volume 25 Issue Pages 185-189
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000078799200032 Publication Date 2002-10-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0749-6036; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.123 Times cited 2 Open Access
Notes Approved Most recent IF: 2.123; 1999 IF: 0.649
Call Number UA @ lucian @ c:irua:27034 Serial 863
Permanent link to this record
 

 
Author Khobrakova, E.T.; Morozov, V.A.; Khasanov, S.S.; Tsyrenova, G.D.; Khaikina, E.G.; Lebedev, O.I.; Van Tendeloo, G.; Lazoryak, B.I.
Title New molybdenum oxides Ag4M2Zr(MoO4)6 (M=Mg, Mn, Co, Zn) with a channel-like structure Type A1 Journal article
Year 2005 Publication (down) Solid state sciences Abbreviated Journal Solid State Sci
Volume 7 Issue 11 Pages 1397-1405
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000233620600014 Publication Date 2005-10-15
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 9 Open Access
Notes Approved Most recent IF: 1.811; 2005 IF: 1.708
Call Number UA @ lucian @ c:irua:54703 Serial 2327
Permanent link to this record
 

 
Author Bals, S.; Kabius, B.; Haider, M.; Radmilovic, V.; Kisielowski, C.
Title Annular dark field imaging in a TEM Type A1 Journal article
Year 2004 Publication (down) Solid state communications Abbreviated Journal Solid State Commun
Volume 130 Issue 10 Pages 675-680
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Annular objective apertures are fabricated for a CM300 transmission electron microscope using a focused ion beam system. A central beam stop in the back focal plane of the objective lens of the microscope blocks all electrons scattered up to a semi-angle of approximately 20 mrad. In this manner, contributions to the image from Bragg scattering are largely reduced and the image contrast is sensitive to the atomic number Z. Experimentally, we find that single atom scattering cross sections measured with this technique are close to Rutherford scattering values. A comparison between this new method and STEM-HAADF shows that both techniques result in qualitatively similar images although the resolution of ADF-TEM is limited by contrast delocalization caused by the spherical aberration of the objective lens. This problem can be overcome by using an aberration corrected microscope.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000221489300007 Publication Date 2004-04-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0038-1098; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.554 Times cited 43 Open Access
Notes Approved Most recent IF: 1.554; 2004 IF: 1.523
Call Number UA @ lucian @ c:irua:87584 Serial 132
Permanent link to this record
 

 
Author Qurashi, A.; Rather, J.A.; Yamazaki, T.; Sohail, M.; De Wael, K.; Merzougui, B.; Hakeem, A.S.
Title Swift electrochemical detection of paraben an endocrine disruptor by In2O3 nanobricks Type A1 Journal article
Year 2015 Publication (down) Sensors and actuators : B : chemical Abbreviated Journal Sensor Actuat B-Chem
Volume 221 Issue Pages 167-171
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Novel indium oxide (In2O3) nanobricks have been prepared by template-less and surfactant-free hydrothermal synthesis method and were characterized by X-ray diffraction (XRD), Raman spectroscopy, photoluminescence (PL) spectroscopy and field emission scanning electronic microscopy (FESEM). The synthesized In2O3 nanobricks were successfully immobilized on the surface of glassy carbon electrode for the detection of Parabens (butylparaben). Owing to the unique structure and intriguing properties of these In2O3 nanobricks, the nanostructured thin-film electrode has shown an obvious electrocatalytic activity for the detection of butylparaben (BP). The detection limit (LOD) was estimated as 3 s/m and the sensitivity (LOQ) was calculated as 10 s/m and were found to be 0.08 μM and 0.26 μA μM−1 cm−2 respectively. This sensor showed high sensitivity compared with the reported electrochemical sensors for the detection of BP. The fabricated sensor was successfully applied for the detection of butyl paraben in real cosmetic samples with good recovery ranging from 96.0 to 100.3%.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000362918100021 Publication Date 2015-06-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-4005 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.401 Times cited 11 Open Access
Notes ; ; Approved Most recent IF: 5.401; 2015 IF: 4.097
Call Number UA @ admin @ c:irua:127463 Serial 5859
Permanent link to this record
 

 
Author Van Tendeloo, G.; Hervieu, M.; Chaillout, C.
Title Defect structure of Hg-based ceramic superconductors (invited) Type P1 Proceeding
Year 1994 Publication (down) Sciences Abbreviated Journal
Volume Issue Pages 949-952
Keywords P1 Proceeding; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Editions physique Place of Publication Les ulis Editor
Language Wos A1994BE09Y00462 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2-86883-226-1 ISBN Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:95940 Serial 621
Permanent link to this record
 

 
Author Muys, M.; Phukan, R.; Brader, G.; Samad, A.; Moretti, M.; Haiden, B.; Pluchon, S.; Roest, K.; Vlaeminck, S.E.; Spiller, M.
Title A systematic comparison of commercially produced struvite : quantities, qualities and soil-maize phosphorus availability Type A1 Journal article
Year 2021 Publication (down) Science Of The Total Environment Abbreviated Journal Sci Total Environ
Volume 756 Issue Pages 143726-12
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Engineering Management (ENM)
Abstract Production of struvite (MgNH4PO4·6H2O) from waste streams is increasingly implemented to recover phosphorus (P), which is listed as a critical raw material in the European Union (EU). To facilitate EU-wide trade of P-containing secondary raw materials such as struvite, the EU issued a revised fertilizer regulation in 2019. A comprehensive overview of the supply of struvite and its quality is presently missing. This study aimed: i) to determine the current EU struvite production volumes, ii) to evaluate all legislated physicochemical characteristics and pathogen content of European struvite against newly set regulatory limits, and iii) to compare not-regulated struvite characteristics. It is estimated that in 2020, between 990 and 1250 ton P are recovered as struvite in the EU. Struvite from 24 European production plants, accounting for 30% of the 80 struvite installations worldwide was sampled. Three samples failed the physicochemical legal limits; one had a P content of <7% and three exceeded the organic carbon content of 3% dry weight (DW). Mineralogical analysis revealed that six samples had a struvite content of 80–90% DW, and 13 samples a content of >90% DW. All samples showed a heavy metal content below the legal limits. Microbiological analyses indicated that struvite may exceed certain legal limits. Differences in morphology and particle size distribution were observed for struvite sourced from digestate (rod shaped; transparent; 82 mass% < 1 mm), dewatering liquor (spherical; opaque; 65 mass% 1–2 mm) and effluent from upflow anaerobic sludge blanket reactor processing potato wastewater (spherical; opaque; 51 mass% < 1 mm and 34 mass% > 2 mm). A uniform soil-plant P-availability pattern of 3.5–6.5 mg P/L soil/d over a 28 days sampling period was observed. No differences for plant biomass yield were observed. In conclusion, the results highlight the suitability of most struvite to enter the EU fertilizer market.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000603487500029 Publication Date 2020-11-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0048-9697; 1879-1026 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.9 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 4.9
Call Number UA @ admin @ c:irua:173944 Serial 8638
Permanent link to this record
 

 
Author Hai, G.Q.; Studart, N.; Peeters, F.M.; Devreese, J.T.; Koenraad, P.M.; van de Stadt, A.F.W.; Wolter, J.H.
Title Electron mobility in Si delta-doped GaAs Type P3 Proceeding
Year 1994 Publication (down) Proceedings of the International Conference on the Physics of Semiconductors Abbreviated Journal
Volume 22 Issue Pages 823-826
Keywords P3 Proceeding; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:9283 Serial 979
Permanent link to this record
 

 
Author Koelman, P.; Heijkers, S.; Tadayon Mousavi, S.; Graef, W.; Mihailova, D.; Kozak, T.; Bogaerts, A.; van Dijk, J.
Title A Comprehensive Chemical Model for the Splitting of CO2in Non-Equilibrium Plasmas: A Comprehensive Chemical Model for CO2Splitting Type A1 Journal article
Year 2017 Publication (down) Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 14 Issue 14 Pages 1600155
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract An extensive CO2 plasmamodel is presented that is relevant for the production of ‘‘solar fuels.’’ It is based on reaction rate coefficients fromrigorously reviewed literature, and is augmented with reactionrate coefficients that are obtained fromscaling laws.The input data set,which is suitable for usage with the plasma simulation software Plasimo (https://plasimo.phys.tue.nl/), is available via the Plasimo and publisher’s websites.1 The correctness of this model implementation has been established by independent ZDPlasKin implementation (http://www.zdplaskin.

laplace.univ-tlse.fr/), to verify that the results agree. Results of these ‘‘global models’’ are presented for a DBD plasma reactor.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000403074000009 Publication Date 2016-10-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.846 Times cited 21 Open Access Not_Open_Access
Notes Dutch Technology Foundation STW; Ministerie van Economische Zaken; Hercules Foundation; Acknowledgements: This research is supported by the Dutch Technology Foundation STW, which is part of the Netherlands Organization for Scientific Research (NWO), and which is partly funded by the Ministry of Economic Affairs. Furthermore, we acknowledge financial support from the IAP/7 (Inter-university Attraction Pole) program PSI-Physical Chemistry of Plasma- Surface Interactions by the Belgian Federal Office for Science Policy (BELSPO). Part of the calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Approved Most recent IF: 2.846
Call Number PLASMANT @ plasmant @ c:irua:142643 Serial 4565
Permanent link to this record
 

 
Author Georgieva, V.; Berthelot, A.; Silva, T.; Kolev, S.; Graef, W.; Britun, N.; Chen, G.; van der Mullen, J.; Godfroid, T.; Mihailova, D.; van Dijk, J.; Snyders, R.; Bogaerts, A.; Delplancke-Ogletree, M.-P.
Title Understanding Microwave Surface-Wave Sustained Plasmas at Intermediate Pressure by 2D Modeling and Experiments: Understanding Microwave Surface-Wave Sustained Plasmas … Type A1 Journal article
Year 2017 Publication (down) Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 14 Issue 14 Pages 1600185
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract An Ar plasma sustained by a surfaguide wave launcher is investigated at intermediate pressure (200–2667 Pa). Two 2D self-consistent models (quasi-neutral and plasma bulk-sheath) are developed and benchmarked. The complete set of electromagnetic and fluid equations and the boundary conditions are presented. The transformation of fluid equations from a local reference frame, that is, moving with plasma or when the gas flow is zero, to a laboratory reference frame, that is,

accounting for the gas flow, is discussed. The pressure range is extended down to 80 Pa by experimental measurements. The electron temperature decreases with pressure. The electron density depends linearly on power, and changes its behavior with pressure depending on the product of pressure and radial plasma size.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000403074000012 Publication Date 2016-11-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.846 Times cited 8 Open Access Not_Open_Access
Notes Federaal Wetenschapsbeleid; European Marie Curie RAPID project; European Union's Seventh Framework Programme, 606889 ; Approved Most recent IF: 2.846
Call Number PLASMANT @ plasmant @ c:irua:142807 Serial 4568
Permanent link to this record
 

 
Author Chai, Z.-N.; Wang, X.-C.; Yusupov, M.; Zhang, Y.-T.
Title Unveiling the interaction mechanisms of cold atmospheric plasma and amino acids by machine learning Type A1 Journal article
Year 2024 Publication (down) Plasma processes and polymers Abbreviated Journal
Volume Issue Pages 1-26
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma medicine has attracted tremendous interest in a variety of medical conditions, ranging from wound healing to antimicrobial applications, even in cancer treatment, through the interactions of cold atmospheric plasma (CAP) and various biological tissues directly or indirectly. The underlying mechanisms of CAP treatment are still poorly understood although the oxidative effects of CAP with amino acids, peptides, and proteins have been explored experimentally. In this study, machine learning (ML) technology is introduced to efficiently unveil the interaction mechanisms of amino acids and reactive oxygen species (ROS) in seconds based on the data obtained from the reactive molecular dynamics (MD) simulations, which are performed to probe the interaction of five types of amino acids with various ROS on the timescale of hundreds of picoseconds but with the huge computational load of several days. The oxidative reactions typically start with H-abstraction, and the details of the breaking and formation of chemical bonds are revealed; the modification types, such as nitrosylation, hydroxylation, and carbonylation, can be observed. The dose effects of ROS are also investigated by varying the number of ROS in the simulation box, indicating agreement with the experimental observation. To overcome the limits of timescales and the size of molecular systems in reactive MD simulations, a deep neural network (DNN) with five hidden layers is constructed according to the reaction data and employed to predict the type of oxidative modification and the probability of occurrence only in seconds as the dose of ROS varies. The well-trained DNN can effectively and accurately predict the oxidative processes and productions, which greatly improves the computational efficiency by almost ten orders of magnitude compared with the reactive MD simulation. This study shows the great potential of ML technology to efficiently unveil the underpinning mechanisms in plasma medicine based on the data from reactive MD simulations or experimental measurements. In this study, since reactive molecular dynamics simulation can currently only describe interactions between a few hundred atoms in a few hundred picoseconds, deep neural networks (DNN) are introduced to enhance the simulation results by predicting more data efficiently. image
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001202061200001 Publication Date 2024-04-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.5 Times cited Open Access
Notes Approved Most recent IF: 3.5; 2024 IF: 2.846
Call Number UA @ admin @ c:irua:205512 Serial 9181
Permanent link to this record
 

 
Author Matthai, C.C.; March, N.H.; Lamoen, D.
Title Supercooled molecular liquids and the glassy phases of chemically bonded N, P, As, Si and Ge Type A1 Journal article
Year 2009 Publication (down) Physics and chemistry of liquids Abbreviated Journal Phys Chem Liq
Volume 47 Issue 6 Pages 607-613
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Glassy phases which have insulating character exist for a variety of monatomic species. By contrast, until recently, it has been possible to make bulk metallic glasses (BMG) by vitrification only for multicomponent systems. After a relatively brief summary on supercooling of a few molecular liquids, we review some of the recently reported results on molecular assemblies of the series N, P, As and amorphous Si and Ge. Based on these results, we suggest that the transition metals with their directional bonding might be suitable candidates for the production of BMG by vitrification.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000273047400003 Publication Date 2009-11-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9104;1029-0451; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.145 Times cited 1 Open Access
Notes BoF Approved Most recent IF: 1.145; 2009 IF: 0.580
Call Number UA @ lucian @ c:irua:80653 Serial 3376
Permanent link to this record
 

 
Author Matthai, C.C.; Lamoen, D.; March, N.H.
Title Melting temperatures and possible precursor plastic phases of CCl4and GeI4as a function of pressure Type A1 Journal article
Year 2016 Publication (down) Physics and chemistry of liquids Abbreviated Journal Phys Chem Liq
Volume 54 Issue 54 Pages 130-134
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The motivation for the present study is to be found in the recent experiments of Fuchizaki and Hamaya on GeI4. They observed a rapid increase in the melting temperature Tm in going from atmospheric pressure to p ~ 2.6 GPa. Tm was found to be largely independent of pressure above this value. In this paper, heuristic arguments are presented to support the idea that until some critical pressure, a crystalline phase of SnI4, CCl4 and GeI4 molecular solids melts into a low density liquid. However, at this critical pressure, a phase boundary intersects Tm(p), separating a low density liquid phase from a high density liquid. The new phase boundary is between the crystal and an amorphous molecular solid with increasing polymerisation as the pressure is increased.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000365724100012 Publication Date 2015-07-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9104 ISBN Additional Links UA library record; WoS full record
Impact Factor 1.145 Times cited Open Access
Notes NHM wishes to thank Professors D. Lamoen and C. Van Alsenoy for making possible the continuing affiliation of Approved Most recent IF: 1.145
Call Number c:irua:130190 Serial 4029
Permanent link to this record
 

 
Author Wang, Y.J.; Nickel, H.A.; McCombe, B.D.; Peeters, F.M.; Shi, J.M.; Hai, G.Q.; Wu, X.G.; Eustis, T.J.; Schaff, W.
Title Resonant magnetopolaron effects due to interface phonons in GaAs/AlGaAs multiple quantum well structures Type A1 Journal article
Year 1997 Publication (down) Physical review letters Abbreviated Journal Phys Rev Lett
Volume 79 Issue Pages 3226-3229
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1997YC78200033 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 36 Open Access
Notes Approved Most recent IF: 8.462; 1997 IF: 6.140
Call Number UA @ lucian @ c:irua:19278 Serial 2889
Permanent link to this record
 

 
Author Wu, Z.; Zhai, F.; Peeters, F.M.; Xu, H.Q.; Chang, K.
Title Valley-dependent brewster angles and Goos-Hänchen effect in strained graphene Type A1 Journal article
Year 2011 Publication (down) Physical review letters Abbreviated Journal Phys Rev Lett
Volume 106 Issue 17 Pages 176802,1-176802,4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We demonstrate theoretically how local strains in graphene can be tailored to generate a valley-polarized current. By suitable engineering of local strain profiles, we find that electrons in opposite valleys (K or K′) show different Brewster-like angles and Goos-Hänchen shifts, exhibiting a close analogy with light propagating behavior. In a strain-induced waveguide, electrons in K and K′ valleys have different group velocities, which can be used to construct a valley filter in graphene without the need for any external fields.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000290100300016 Publication Date 2011-04-29
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 235 Open Access
Notes ; This work was supported by the NSF of China and the MOST, the Swedish International Development Cooperation Agency (SIDA), and the Belgian Science Policy (IAP). ; Approved Most recent IF: 8.462; 2011 IF: 7.370
Call Number UA @ lucian @ c:irua:89715 Serial 3832
Permanent link to this record
 

 
Author Nicholas, R.J.; Sasaki, S.; Miura, N.; Peeters, F.M.; Shi, J.M.; Hai, G.Q.; Devreese, J.T.; Lawless, M.J.; Ashenford, D.E.; Lunn, B.
Title Interband magnetooptical studies of resonant polaron coupling in CdTe/Cd1-xMnxTe quantum-wells Type A1 Journal article
Year 1994 Publication (down) Physical Review B Abbreviated Journal Phys Rev B
Volume 50 Issue 11 Pages 7596-7601
Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Abstract Magnetoreflectivity measurements of the 1s and 2s exciton energies in a CdTe/Cd1-xMnxTe superlattice have been made in magnetic fields up to 45 T, showing the resonant polaron coupling of electrons to LO phonons. Strong reflectivity features are seen for both the 1s and 2s excitons, which show a strong field-dependent spin splitting due to the dilute magnetic barriers. At B-z=0, the 2s exciton feature is observed lying 18 meV above the Is state, and is shifted upward in energy by the magnetic fields. No resonant behavior occurs when the 2s state passes through the LO-phonon energy of 21 meV, but at higher fields of around 20 T, the resonances for both spin states (sigma(+/-)) of the 2s exciton broaden and show a strong anticrossing behavior. These experiments are shown to be in excellent agreement with a theoretical treatment which includes the resonant polaron coupling of the electrons alone. Both experiment and theory demonstrate an extremely strong resonant splitting of the 2s exciton states of approximately 11 meV, which is over 50% of the LO-phonon energy. The dominance of single-particle polaron coupling is attributed to the relative sizes of the polaron (35 Angstrom A) and the exciton (50 Angstrom A) radius.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1994PJ43700045 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 10 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:99837 Serial 1687
Permanent link to this record
 

 
Author Madan, I.; Kusar, P.; Baranov, V.V.; Lu-Dac, M.; Kabanov, V.V.; Mertelj, T.; Mihailovic, D.
Title Real-time measurement of the emergence of superconducting order in a high-temperature superconductor Type A1 Journal article
Year 2016 Publication (down) Physical review B Abbreviated Journal Phys Rev B
Volume 93 Issue 22 Pages 224520
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Systems which rapidly evolve through symmetry-breaking transitions on timescales comparable to the fluctuation timescale of the single-particle excitations may behave very differently than under controlled near-ergodic conditions. A real-time investigation with high temporal resolution may reveal insights into the ordering through the transition that are not available in static experiments. We present an investigation of the system trajectory through a normal-to-superconductor transition in a prototype high-temperature superconducting cuprate in which such a situation occurs. Using a multiple pulse femtosecond spectroscopy technique we measure the system trajectory and time evolution of the single-particle excitations through the transition in La1.9Sr0.1CuO4 and compare the data to a simulation based on the time-dependent Ginzburg-Landau theory, using the laser excitation fluence as an adjustable parameter controlling the quench conditions in both experiment and theory. The comparison reveals the presence of significant superconducting fluctuations which precede the transition on short timescales. By including superconducting fluctuations as a seed for the growth of the superconducting order we can obtain a satisfactory agreement of the theory with the experiment. Remarkably, the pseudogap excitations apparently play no role in this process.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000378815800003 Publication Date 2016-07-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 5 Open Access
Notes ; We wish to acknowledge the useful discussion with T. W. Kibble regarding the importance of a variable quench rate in the experiment. The funding was provided by European Research Council advanced grant TRAJECTORY. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:144701 Serial 4683
Permanent link to this record
 

 
Author Sanchez-Barriga, J.; Aguilera, I.; Yashina, L., V; Tsukanova, D.Y.; Freyse, F.; Chaika, A.N.; Callaert, C.; Abakumov, A.M.; Hadermann, J.; Varykhalov, A.; Rienks, E.D.L.; Bihlmayer, G.; Blugel, S.; Rader, O.
Title Anomalous behavior of the electronic structure of (Bi1-xInx)2Se3across the quantum phase transition from topological to trivial insulator Type A1 Journal article
Year 2018 Publication (down) Physical review B Abbreviated Journal
Volume 98 Issue 23 Pages 235110
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Using spin- and angle-resolved photoemission spectroscopy and relativistic many-body calculations, we investigate the evolution of the electronic structure of (Bi1-xInx)(2)Se-3)(2)Se-3 bulk single crystals around the critical point of the trivial to topological insulator quantum-phase transition. By increasing x, we observe how a surface gap opens at the Dirac point of the initially gapless topological surface state of Bi2Se3, leading to the existence of massive fermions. The surface gap monotonically increases for a wide range of x values across the topological and trivial sides of the quantum-phase transition. By means of photon-energy-dependent measurements, we demonstrate that the gapped surface state survives the inversion of the bulk bands which occurs at a critical point near x = 0.055. The surface state exhibits a nonzero in-plane spin polarization which decays exponentially with increasing x, and which persists in both the topological and trivial insulator phases. Our calculations reveal qualitative agreement with the experimental results all across the quantum-phase transition upon the systematic variation of the spin-orbit coupling strength. A non-time-reversal symmetry-breaking mechanism of bulk-mediated scattering processes that increase with decreasing spin-orbit coupling strength is proposed as explanation.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000452322800003 Publication Date 2018-12-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:156240 Serial 7462
Permanent link to this record
 

 
Author Castelano, L.K.; Hai, G.-Q.; Partoens, B.; Peeters, F.M.
Title Control of the persistent currents in two interacting quantum rings through the Coulomb interaction and interring tunneling Type A1 Journal article
Year 2008 Publication (down) Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 78 Issue 19 Pages 195315,1-195315,4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The persistent current in two vertically coupled quantum rings containing few electrons is studied. We find that the Coulomb interaction between the rings in the absence of tunneling affects the persistent current in each ring and the ground-state configurations. Quantum tunneling between the rings alters significantly the ground state and the persistent current in the system.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000262607800074 Publication Date 2008-11-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 28 Open Access
Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:76020 Serial 500
Permanent link to this record
 

 
Author Castelano, L.K.; Hai, G.-Q.; Partoens, B.; Peeters, F.M.
Title Artificial molecular quantum rings: spin density functional theory calculations Type A1 Journal article
Year 2006 Publication (down) Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 74 Issue 4 Pages 045313,1-5
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000239426800075 Publication Date 2006-07-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 24 Open Access
Notes Approved Most recent IF: 3.836; 2006 IF: 3.107
Call Number UA @ lucian @ c:irua:60089 Serial 154
Permanent link to this record
 

 
Author Piacente, G.; Hai, G.Q.; Peeters, F.M.
Title Continuous structural transitions in quasi-one-dimensional classical Wigner crystals Type A1 Journal article
Year 2010 Publication (down) Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 81 Issue 2 Pages
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study the structural phase transitions in confined systems of strongly interacting particles. We consider infinite quasi-one-dimensional systems with different pairwise repulsive interactions in the presence of an external confinement following a power law. Within the framework of Landaus theory, we find the necessary conditions to observe continuous transitions and demonstrate that the only allowed continuous transition is between the single- and the double-chain configurations and that it only takes place when the confinement is parabolic. We determine analytically the behavior of the system at the transition point and calculate the critical exponents. Furthermore, we perform Monte Carlo simulations and find a perfect agreement between theory and numerics.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000274002100035 Publication Date 2010-01-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 37 Open Access
Notes ; The authors acknowledge FAPESP and CNPq (Brazil), the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-Vl) (Belgium) for financial support. ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:81243 Serial 493
Permanent link to this record
 

 
Author Shi, J.M.; Peeters, F.M.; Hai, G.Q.; Devreese, J.T.
Title Donor transition energy in GaAs-superlattices in a magnetic field along the growth axis Type A1 Journal article
Year 1991 Publication (down) Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 44 Issue Pages 5692-5702
Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1991GF44300042 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121; 0163-1829 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 78 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:915 Serial 749
Permanent link to this record
 

 
Author Hai; Studart; Peeters, F.M.
Title Electron-mobility in 2 coupled delta-layers Type A1 Journal article
Year 1995 Publication (down) Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 52 Issue 15 Pages 11273-11276
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The low-temperature transport properties are studied for electrons confined in delta-doped semiconductor structures with two sheets in parallel. The subband quantum mobility and transport mobility are calculated numerically for the Si delta-doped GaAs systems. The effect of coupling of the two delta layers on the electron transport is investigated. Our calculations are in good agreement with experimental results.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1995TA85200092 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 25 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:95343 Serial 976
Permanent link to this record
 

 
Author Hai, G.Q.; Studart, N.; Peeters, F.M.
Title Electron mobility in two coupled δ layers Type A1 Journal article
Year 1995 Publication (down) Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 52 Issue Pages 11273-11276
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1995TA85200092 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121; 0163-1829 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 24 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:12193 Serial 980
Permanent link to this record
 

 
Author Hai, G.Q.; Peeters, F.M.; Devreese, J.T.
Title Electron optical-phonon coupling in GaAs/AlxGa1-xAs quantum wells due to interface, slab and half-space modes Type A1 Journal article
Year 1993 Publication (down) Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 48 Issue 7 Pages 4666-4674
Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1993LW02600057 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 102 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:5748 Serial 981
Permanent link to this record
 

 
Author Bourgeois, J.; Hervieu, M.; Poienar, M.; Abakumov, A.M.; Elkaïm, E.; Sougrati, M.T.; Porcher, F.; Damay, F.; Rouquette, J.; Van Tendeloo, G.; Maignan, A.; Haines, J.; Martin, C.;
Title Evidence of oxygen-dependent modulation in LuFe2O4 Type A1 Journal article
Year 2012 Publication (down) Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 6 Pages 064102-064120,10
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A polycrystalline sample of LuFe2O4 has been investigated by means of powder synchrotron x-ray and neutron diffraction and transmission electron microscopy (TEM), along with Mössbauer spectroscopy and transport and magnetic properties. A monoclinic distortion is unambiguously evidenced, and the crystal structure is refined in the monoclinic C2/m space group [aM = 5.9563(1) Å, bM = 3.4372(1) Å, cM = 8.6431(1) Å, β = 103.24(1)°]. Along with the previously reported modulations distinctive of the charge-ordering (CO) of the iron species, a new type of incommensurate order is observed, characterized by a vector q⃗1 = α1a⃗M* + γ1c⃗M* (with α1 ≅ 0.55, γ1 ≅ 0.13). In situ heating TEM observations from 300 to 773 K confirm that the satellites associated with q⃗1 vanish completely, only at a temperature significantly higher than the CO temperature. This incommensurate modulation has a displacive character and corresponds primarily to a transverse displacive modulation wave of the Lu cations position, as revealed by the high resolution, high angle annular dark field scanning TEM images and in agreement with synchrotron data refinements. Analyses of vacuum-annealed samples converge toward the hypothesis of a new ordering mechanism, associated with a tiny oxygen deviation from the O4 stoichiometry.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000299896900003 Publication Date 2012-02-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 24 Open Access
Notes Hercules Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:95042 Serial 1095
Permanent link to this record