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Author |
Smits, M.; Vanpachtenbeke, F.; Hauchecorne, B.; van Langenhove, H.; Demeestere, K.; Lenaerts, S. |
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Title |
Exhaust composition of a small diesel engine |
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A2 Journal article |
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Year |
2012 |
Publication |
Communications in agricultural and applied biological sciences |
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Volume |
77 |
Issue |
1 |
Pages |
85-88 |
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A2 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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1379-1176 |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:94166 |
Serial |
5949 |
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Author |
Ilgrande, C.; Christiaens, M.; Clauwaert, P.; Vlaeminck, S.E.; Boon, N. |
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Title |
Can nitrification bring us to Mars? The role of microbial interactions on nitrogen recovery in Life Support Systems |
Type |
A2 Journal article |
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Year |
2016 |
Publication |
Communications in agricultural and applied biological sciences |
Abbreviated Journal |
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Volume |
81 |
Issue |
1 |
Pages |
74-79 |
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Keywords |
A2 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The development cost-effective life support technologies is a highly relevant topic for space biology. Currently, food and water supply during space flights is currently restricted by technical and economic constraints: daily water consumption of an average crew of 6 members is about 72 L, with an estimated cost of 2,160,000 d-1. To reduce these costs and sustain long term space missions, the European Space Agency designed MELiSSA, an artificial ecosystem based on 5 compartments for the recycling gas, liquid and solid waste (Lasseur et al., 2011). In the CI stage, crew and inedible solid waste is fermented by thermophilic anaerobic bacteria, producing volatile fatty acids (VFAs), CO2 and ammonium (NH4+). In the CII compartment the VFAs are converted into edible biomass, using the photoheterotroph Rodospirillum rubrum. Afterwards, the nitrifying CIII unit converts toxic levels of ammonia/ammonium into nitrate, which enables the effluent to be fed to the photoautotrohopic CIV stage, that provides food and oxygen for the crew (Godia et al., 2002). The highest nitrogen flux in a Life Support System is human urine. As nitrate is the preferred form of nitrogen fertilizer for hydroponic plant cultivation, urine nitrification is an essential process in the MELiSSA loop. The development of the Additional Unit for Water Treatment or Urine NItrification ConsortiUM (UNICUM) requires the selection and characterization of the microorganisms that will be used. The key microorganisms in the biological treatment of urine are heterotrophs, for the hydrolysis of urea into ammonia and carbon dioxide, Ammonia Oxidizing Bacteria (AOB), for the ammonia oxidation into nitrite and Nitrite Oxidizing Bacteria (NOB), for the conversion of nitrite into nitrate. The strains were selected according to predefined safety (non sporogenic and BSL 1) and metabolic (Ks, μmax) criteria. To evaluate functional consortia for space applications, ureolysis, nitritation and nitratation of the selected microorganisms and synthetic communities were elucidated. Additionally, urine is a matrix with a high salt content. Unhydrolised urine's EC ranges from 1.1 to 33.9 mS/cm, the mean value being 21.5 mS/cm (Marickar, 2010), while hydrolysed urine can reach higher levels, up to 75 mS/cm. This conditions could inhibit microbial metabolism, therefore the effect of salinity on urine nitrification was also elucidated. |
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1379-1176 |
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no |
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Call Number |
UA @ admin @ c:irua:151151 |
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7573 |
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Author |
De Vis, K.; Jembrih-Simbürger, D.; Schalm, O.; Schreiner, M.; Caen, J. |
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Title |
Einfluss verschiedener Silbersalze auf die Farbintensität von Silbergelb : analytische Untersuchungen |
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A2 Journal article |
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Year |
2002 |
Publication |
Zeitschrift für Kunsttechnologie und Konservierung |
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Volume |
16 |
Issue |
1 |
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147-157 |
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Keywords |
A2 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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0931-7198 |
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no |
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Call Number |
UA @ admin @ c:irua:107748 |
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7855 |
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Author |
Silva, F.S.; Godoi, R.H.M.; Tauler, R.; de André, P.A.; Saldiva, P.H.N.; Van Grieken, R.; de Marchi, M.R.R. |
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Title |
Elemental composition of PM2.5 in Araraquara City (Southeast Brazil) during seasons with and without sugar cane burning |
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A2 Journal article |
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2015 |
Publication |
Journal of environmental protection |
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6 |
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5 |
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426-434 |
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Keywords |
A2 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Particulate matter with an aerodynamic diameter below 2.5 μm (PM2.5), present in polluted air, has been associated with a large spectrum of health impairments, mainly because of its deep deposition into the lungs. Araraquara City (Southeast Brazil) is surrounded by sugar-cane plantations, which are burned to facilitate the harvesting; this process causes environmental pollution due to the large amounts of soot that are released into the atmosphere. In this work, the elemental composition of PM2.5 was studied in two scenarios, namely in sugar-cane harvesting (HV) and in non-harvesting (NHV) seasons. The sampling strategy included one campaign in each season. PM2.5 was collected using a dichotomous sampler (10 L·min-1, 24 h) with PTFE filters. Information concerning the bulk elemental concentration was provided by energy-dispersive X-ray fluorescence. Enrichment factor analysis indicated that S, Cl, K, Cr, Ni, Cu, Zn, As, Cd and Pb were highly enriched relative to their crustal ratios (to Al). Principal component analysis was used to get some insight about the sources of the elements. Principal component 1 (PC1) explained 30.5% of data variance. The elements that had high loading (>0.7) were: S, Cr, As, and Pb; these are associated with combustion of fossil fuels. In principal component 2 (PC2), Cl, Cu, Zn, and Cd showed high loadings; these elements are associated with biomass burning. The Ni concentration found is three times larger than the threshold of risk for lung cancer, as recommended by the World Health Organization. |
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2015-05-04 |
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2152-2197 |
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no |
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Call Number |
UA @ admin @ c:irua:125885 |
Serial |
7891 |
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Author |
Van Grieken, R.; Stranger, M. |
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Title |
Fijn stof en pollutiegassen in de binnenlucht |
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A2 Journal article |
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Year |
2006 |
Publication |
ARGUS milieumagazine |
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Volume |
4 |
Issue |
2 |
Pages |
18 |
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Keywords |
A2 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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1379-4957 |
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UA library record |
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no |
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Call Number |
UA @ admin @ c:irua:58863 |
Serial |
7967 |
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Author |
Muys, M.; Derese, S.; Verliefde, A.; Vlaeminck, S.E. |
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Title |
Solubilization of struvite as a sustainable nutrient source for single cell protein production |
Type |
A2 Journal article |
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Year |
2016 |
Publication |
Communications in agricultural and applied biological sciences |
Abbreviated Journal |
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Volume |
81 |
Issue |
1 |
Pages |
179-184 |
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Keywords |
A2 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
By 2050, the world population will have considerably expanded and the life standard of many will increase, yielding a 50% higher demand in protein (FAO, 2011), and even increases of 82 and 102% for diary and meat products, respectively (Boland et al., 2013). To provide in this increasing demand we are highly dependent on our classical fertilizer to food chain which has a high environmental impact and lacks efficiency. Nutrient losses cause eutrophication and biodiversity loss and the input of resources is already beyond the boundaries of environmental sustainability (Steffen et al., 2015). Phosphate fertilizers are made from phosphate rock (apatite), of which the reserves are predicted to be depleted within 50 100 years if we continue business as usual (Cordell et al., 2009). Next to problems related to the unbalanced geopolitical distribution with dominance in China and Morocco, the decreasing quality of the remaining apatite will result in an increasing environmental impact of fertilizer production. Finally, our traditional food production model requires 30% of all ice-free land, 70% of all available freshwater and produces up to one third of the global greenhouse gas emission, of which 80 to 86% is linked to agricultural production (Vermeulen et al., 2012). To ensure food security, nutrient recovery from waste streams can provide an important strategy. In this context, struvite ( ) crystallisation may be applied to recover phosphorus, along with some nitrogen. Reusing these nutrients as agricultural fertilizer on the field will lead to considerable losses to the environment. In contrast, their use to cultivate micro-organisms, e.g. for single cell protein (SCP), offers to potential of a near perfect conversion efficiency (Moed et al., 2015). At this moment, microalgae represent the most developed type of SCP, and are a promising protein source due to their growth rate, high nutritional quality and extremely high nutrient usage efficiency (Becker, 2007). Reliable solubilisation data are essential to design a technological strategy for struvite dosage in bioreactors for SCP production. The effect on solubility and solubilisation rate of relevant physicochemical parameters was studied experimentally in aqueous solutions. Because pH and temperature greatly affect solubilisation kinetics they were set at a constant value of 7 and 20°C respectively. The effect of some parameters on struvite solubility was already studied (Bhuiyan et al., 2007; Ariyanto et al., 2014; Roncal-Herrero and Oelkers, 2011), but solubilisation rates were not yet considered and pH was not controlled at a constant value. The chemical parameters considered in this study include the concentration of different common ions ( and ), foreign ions ( and the chelating agent ethylenediaminetetraacetic acid, EDTA) present in micro-algal cultivation media as well as ionic strength (as set by NaCl). The main physical parameter included was contact surface, through variation in initial particle size and as well as in struvite dosage concentration. |
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ISSN |
1379-1176 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:151150 |
Serial |
8550 |
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Permanent link to this record |
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Author |
Zaryouh, H.; Verswyvel, H.; Bauwens, M.; Van Haesendonck, G.; Deben, C.; Lin, A.; De Waele, J.; Vermorken, J.B.; Koljenovic, S.; Bogaerts, A.; Lardon, F.; Smits, E.; Wouters, A. |
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Title |
De belofte van hoofdhalskankerorganoïden in kankeronderzoek : een blik op de toekomst |
Type |
A2 Journal article |
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Year |
2023 |
Publication |
Onco-hemato : multidisciplinair tijdschrift voor oncologie |
Abbreviated Journal |
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Volume |
17 |
Issue |
7 |
Pages |
54-58 |
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Keywords |
A2 Journal article; Center for Oncological Research (CORE); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Hoofd-halskanker vormt een aanzienlijke uitdaging met bijna 900.000 nieuwe diagnoses per jaar, waarbij de jaarlijkse incidentie blijft stijgen. Vaak wordt de diagnose pas in een laat stadium gesteld, wat complexe behandelingen noodzakelijk maakt. Terugval van patiënten is helaas een veelvoorkomend probleem. De gemiddelde overlevingsduur is beperkt tot enkele maanden. Daarom is er een dringende behoefte om nieuwe, veelbelovende behandelingen te ontwikkelen voor patiënten met hoofd-halskanker. Voor het bereiken van deze vooruitgang spelen innovatieve studiemodellen een cruciale rol. Het ontwikkelen van deze nieuwe behandelingen start met laboratoriumonderzoek, waarbij traditionele tweedimensionale celculturen hun beperkingen hebben. Daarom verschuiven onderzoekers hun aandacht meer en meer naar geavanceerdere driedimensionale modellen, met hoofd-halskankerorganoïden als beloftevol nieuw model. Dit model behoudt immers zowel het genetische profiel als de morfologische kenmerken van de originele tumor van de hoofd-halskankerpatiënt. Hoofdhalskankerorganoïden bieden daarom de mogelijkheid om innovatieve behandelingen te testen en kunnen mogelijk zelfs de respons van een patiënt op bepaalde therapieën voorspellen. Hoewel tumororganoïden als ‘patiënt-in-het-lab’ veelbelovend zijn, zijn er uitdagingen te overwinnen, zoals de ontwikkelingstijd en de toepasbaarheid bij alle tumortypes, evenals het ontbreken van immuuncellen en andere micro-omgevingscomponenten. Er is daarom een grote behoefte aan gestandaardiseerde protocollen voor de ontwikkeling van organoïden en verkorting van de ontwikkelingstijd. Concluderend bieden driedimensionale hoofd-halskankerorganoïden een veelbelovend perspectief voor de toekomst van kankerbehandelingen. Ze hebben het potentieel om bij te dragen aan de ontwikkeling van gepersonaliseerde behandelingen en zo de overlevingskansen van kankerpatiënten te verbeteren. Het is echter belangrijk om hun voorspellend vermogen en toepassingsmogelijkheden verder te onderzoeken, voordat ze op grote schaal worden geïmplementeerd. |
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Edition |
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ISSN |
2030-2738 |
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UA library record |
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Open Access |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:202271 |
Serial |
9004 |
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Permanent link to this record |
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Author |
Oliveira, M.C.; Yusupov, M.; Cordeiro, R.M.; Bogaerts, A. |
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Title |
Unraveling the permeation of reactive species across nitrated membranes by computer simulations |
Type |
A1 Journal Article;Reactive oxygen and nitrogen species |
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Year |
2021 |
Publication |
Computers In Biology And Medicine |
Abbreviated Journal |
Comput Biol Med |
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Volume |
136 |
Issue |
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Pages |
104768 |
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Keywords |
A1 Journal Article;Reactive oxygen and nitrogen species; Nitro-oxidative stress; Molecular dynamics simulations; Nitrated membranes; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Reactive oxygen and nitrogen species (RONS) are involved in many biochemical processes, including nitrooxidative stress that causes cancer cell death, observed in cancer therapies such as photodynamic therapy and cold atmospheric plasma. However, their mechanisms of action and selectivity still remain elusive due to the complexity of biological cells. For example, it is not well known how RONS generated by cancer therapies permeate the cell membrane to cause nitro-oxidative damage. There are many studies dedicated to the permeation of RONS across native and oxidized membranes, but not across nitrated membranes, another lipid product also generated during nitro-oxidative stress. Herein, we performed molecular dynamics (MD) simulations to calculate the free energy barrier of RONS permeation across nitrated membranes. Our results show that hydrophilic RONS, such as hydroperoxyl radical (HO2) and peroxynitrous acid (ONOOH), have relatively low barriers compared to hydrogen peroxide (H2O2) and hydroxyl radical (HO), and are more prone to permeate the membrane than for the native or peroxidized membranes, and similar to aldehyde-oxidized membranes. Hydrophobic RONS like molecular oxygen (O2), nitrogen dioxide (NO2) and nitric oxide (NO) even have insignificant barriers for permeation. Compared to native and peroxidized membranes, nitrated membranes are more permeable, suggesting that we must not only consider oxidized membranes during nitro-oxidative stress, but also nitrated membranes, and their role in cancer therapies. |
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Wos |
000696938800003 |
Publication Date |
2021-08-17 |
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Edition |
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ISSN |
0010-4825 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.836 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
We thank University of Antwerp and Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted and for providing the computational resources needed for completion of this work. M. Yusupov acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. |
Approved |
Most recent IF: 1.836 |
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Call Number |
PLASMANT @ plasmant @c:irua:181082 |
Serial |
6807 |
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Permanent link to this record |
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Author |
Van Alphen, S.; Slaets, J.; Ceulemans, S.; Aghaei, M.; Snyders, R.; Bogaerts, A. |
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Title |
Effect of N2 on CO2-CH4 conversion in a gliding arc plasmatron: Can this major component in industrial emissions improve the energy efficiency? |
Type |
A1 Journal Article;Plasma-based CO2-CH4 conversion |
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Year |
2021 |
Publication |
Journal Of Co2 Utilization |
Abbreviated Journal |
J Co2 Util |
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Volume |
54 |
Issue |
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Pages |
101767 |
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Keywords |
A1 Journal Article;Plasma-based CO2-CH4 conversion; Effect of N2; Plasma chemistry; Computational modelling; Gliding arc plasmatron; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Plasma-based CO2 and CH4 conversion is gaining increasing interest, and a great portion of research is dedicated to adapting the process to actual industrial conditions. In an industrial context, the process needs to be able to process N2 admixtures, since most industrial gas emissions contain significant amounts of N2, and gas separations are financially costly. In this paper we therefore investigate the effect of N2 on the CO2 and CH4 conversion in a gliding arc plasmatron reactor. The addition of 20 % N2 reduces the energy cost of the conversion process by 21 % compared to a pure CO2/CH4 mixture, from 2.9 down to 2.2 eV/molec (or from 11.5 to 8.7 kJ/L), yielding a CO2 and CH4 (absolute) conversion of 28.6 and 35.9 % and an energy efficiency of 58 %. These results are among the best reported in literature for plasma-based DRM, demonstrating the benefits of N2 present in the mix. Compared to DRM results in different plasma reactor types, a low energy cost was achieved. To understand the underlying mechanisms of N2 addition, we developed a combination of four different computational models, which reveal that the beneficial effect of N2 addition is attributed to (i) a rise in the electron density (increasing the plasma conductivity, and therefore reducing the plasma power needed to sustain the plasma, which reduces the energy cost), as well as (ii) a rise in the gas temperature, which accelerates the CO2 and CH4 conversion reactions. |
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000715057300005 |
Publication Date |
2021-10-28 |
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Abbreviated Series Title |
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Edition |
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ISSN |
2212-9820 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.292 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innova tion programme (grant agreement No 810182 – SCOPE ERC Synergy project), the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), and through long-term structural funding (Methusalem). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. |
Approved |
Most recent IF: 4.292 |
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Call Number |
PLASMANT @ plasmant @c:irua:184044 |
Serial |
6827 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption |
Type |
A1 Journal Article;plasma catalysis |
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Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
54 |
Issue |
39 |
Pages |
394004 |
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Keywords |
A1 Journal Article;plasma catalysis; vibrational nonequilibrium; dissociative chemisorption; free energy barriers; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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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. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000674464100001 |
Publication Date |
2021-09-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
|
Open Access |
OpenAccess |
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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 |
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Call Number |
PLASMANT @ plasmant @c:irua:179830 |
Serial |
6808 |
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Permanent link to this record |
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Author |
Van Loenhout, J.; Freire Boullosa, L.; Quatannens, D.; De Waele, J.; Merlin, C.; Lambrechts, H.; Lau, H.W.; Hermans, C.; Lin, A.; Lardon, F.; Peeters, M.; Bogaerts, A.; Smits, E.; Deben, C. |
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Title |
Auranofin and Cold Atmospheric Plasma Synergize to Trigger Distinct Cell Death Mechanisms and Immunogenic Responses in Glioblastoma |
Type |
A1 Journal Article;oxidative stress |
|
Year |
2021 |
Publication |
Cells |
Abbreviated Journal |
Cells |
|
|
Volume |
10 |
Issue |
11 |
Pages |
2936 |
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Keywords |
A1 Journal Article;oxidative stress; auranofin; cold atmospheric plasma; glioblastoma; cancer cell death; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Targeting the redox balance of malignant cells via the delivery of high oxidative stress unlocks a potential therapeutic strategy against glioblastoma (GBM). We investigated a novel reactive oxygen species (ROS)-inducing combination treatment strategy, by increasing exogenous ROS via cold atmospheric plasma and inhibiting the endogenous protective antioxidant system via auranofin (AF), a thioredoxin reductase 1 (TrxR) inhibitor. The sequential combination treatment of AF and cold atmospheric plasma-treated PBS (pPBS), or AF and direct plasma application, resulted in a synergistic response in 2D and 3D GBM cell cultures, respectively. Differences in the baseline protein levels related to the antioxidant systems explained the cell-line-dependent sensitivity towards the combination treatment. The highest decrease of TrxR activity and GSH levels was observed after combination treatment of AF and pPBS when compared to AF and pPBS monotherapies. This combination also led to the highest accumulation of intracellular ROS. We confirmed a ROS-mediated response to the combination of AF and pPBS, which was able to induce distinct cell death mechanisms. On the one hand, an increase in caspase-3/7 activity, with an increase in the proportion of annexin V positive cells, indicates the induction of apoptosis in the GBM cells. On the other hand, lipid peroxidation and inhibition of cell death through an iron chelator suggest the involvement of ferroptosis in the GBM cell lines. Both cell death mechanisms induced by the combination of AF and pPBS resulted in a significant increase in danger signals (ecto-calreticulin, ATP and HMGB1) and dendritic cell maturation, indicating a potential increase in immunogenicity, although the phagocytotic capacity of dendritic cells was inhibited by AF. In vivo, sequential combination treatment of AF and cold atmospheric plasma both reduced tumor growth kinetics and prolonged survival in GBM-bearing mice. Thus, our study provides a novel therapeutic strategy for GBM to enhance the efficacy of oxidative stress-inducing therapy through a combination of AF and cold atmospheric plasma. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000807134000001 |
Publication Date |
2021-10-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2073-4409 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
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Notes |
Olivia Hendrickx Research Fund, 21OCL06 ; University of Antwerp, FFB160231 ; The authors would express their gratitude to Hans de Reu for technical assistance with flow cytometry. |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:182915 |
Serial |
6826 |
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Permanent link to this record |
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Author |
Herrebout, D.; Bogaerts, A.; Yan, M.; Goedheer, W.; Dekempeneer, E.; Gijbels, R. |
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Title |
1D fluid model for an rf methane plasma of interest in deposition of diamond-like carbon layers |
Type |
A1 Journal article |
|
Year |
2001 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
90 |
Issue |
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Pages |
570-579 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000169660000007 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
83 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2001 IF: 2.128 |
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Call Number |
UA @ lucian @ c:irua:37250 c:irua:37250 c:irua:37250 c:irua:37250 |
Serial |
2 |
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Permanent link to this record |
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Author |
Bogaerts, R.; de Keyser, A.; van Bockstal, L.; van der Burgt, M.; van Esch, A.; Provoost, R.; Silverans, R.; Herlach, F.; Swinnen, B.; van de Stadt, A.F.W.; Koenraad, P.M.; Wolter, J.H.; Karavolas, V.C.; Peeters, F.M.; van de Graaf, W.; Borghs, G. |
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Title |
2D semiconductors at the Leuven pulsed field facility |
Type |
A1 Journal article |
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Year |
1997 |
Publication |
Physicalia magazine |
Abbreviated Journal |
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Volume |
19 |
Issue |
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Pages |
229-239 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Gent |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0770-0520 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:19257 |
Serial |
7 |
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Permanent link to this record |
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Author |
Liu, J.; Hu, Z.-Y.; Peng, Y.; Huang, H.-W.; Li, Y.; Wu, M.; Ke, X.-X.; Van Tendeloo, G.; Su, B.-L. |
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Title |
2D ZnO mesoporous single-crystal nanosheets with exposed {0001} polar facets for the depollution of cationic dye molecules by highly selective adsorption and photocatalytic decomposition |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
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Volume |
181 |
Issue |
181 |
Pages |
138-145 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Two dimensional (2D) ZnO nanosheets are ideal system for dimensionally confined transport phenomenon investigation owing to specific surface atomic configuration. Therefore, 2D ZnO porous nanosheets with single-crystal nature and {0001} polar facets, likely display some specific physicochemical properties. In this work, for the first time, 2D ZnO mesoporous single-crystal nanosheets (ZnO-MSN) with {0001} polar facets have been designed and prepared via an intriguing colloidal templating approach through controlling the infiltration speed for the suspension of EG-capped ZnO nanoparticles and polymer colloids. The EG-capped ZnO nanoparticles are very helpful for single-crystal nanosheet formation, while the polymer colloids play dual roles on the mesoporosity generation and {0001} polar facets formation within the mesopores. Such special 2D structure not only accelerates the hole-electron separation and the electron transportation owing to the single-crystal nature, but also enhances the selective adsorption of organic molecules owing to the porous structure and the exposed {0001} polar facets with more O-termination (000-1) surfaces: the 2D ZnO-MSN shows highly selective adsorption and significantly higher photodegradation for positively charged rhodamine B than those for negatively charged methyl orange and neutral phenol, comparing with ZnO nanoparticles (ZnO-NP) and ZnO commercial nanoparticles (ZnO-CNP) with high surface areas. This work may shed some light on better understanding the synthesis of 2D porous single-crystal nanosheet with exposed polar surfaces and photocatalytic mechanism of nanostructured semiconductors in a mixed organic molecules system. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000364256000015 |
Publication Date |
2015-08-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0926-3373; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.446 |
Times cited |
60 |
Open Access |
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Notes |
246791 Countatoms |
Approved |
Most recent IF: 9.446 |
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Call Number |
c:irua:127638 c:irua:127638 c:irua:127638 |
Serial |
10 |
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Permanent link to this record |
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Author |
Zhang, F.; Vanmeensel, K.; Inokoshi, M.; Batuk, M.; Hadermann, J.; Van Meerbeek, B.; Naert, I.; Vleugels, J. |
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Title |
3Y-TZP ceramics with improved hydrothermal degradation resistance and fracture toughness |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of the European Ceramic Society |
Abbreviated Journal |
J Eur Ceram Soc |
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Volume |
34 |
Issue |
10 |
Pages |
2453-2463 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Different factors such as the way of incorporating the Y2O3 stabilizer, alumina addition and sintering temperature were assessed with the goal to improve the low temperature degradation (LTD) resistance of 3Y-TZP without compromising on the mechanical properties. The degradation of hydrothermally treated specimens was studied by X-ray diffraction, micro-Raman spectroscopy and scanning electron microscopy. Decreasing the sintering temperature decreased the LTD susceptibility of 3Y-TZPs but did not allow to obtain a LTD resistant 3Y-TZP with optimized mechanical properties. Alumina addition along with the use of Y2O3 stabilizer coated starting powder allowed to combine both an excellent toughness and LTD resistance, as compared to alumina-free and stabilizer co-precipitated powder based equivalents. Transmission electron microscopy revealed that the improved LTD resistance could be attributed to the segregation of Al3+ at the grain boundary and the heterogeneously distributed Y3+ stabilizer. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Barking |
Editor |
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Language |
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Wos |
000336352500033 |
Publication Date |
2014-03-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0955-2219; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
48 |
Open Access |
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Notes |
Fwo G.0431.10n |
Approved |
Most recent IF: 3.411; 2014 IF: 2.947 |
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Call Number |
UA @ lucian @ c:irua:117065 c:irua:117065 |
Serial |
11 |
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Permanent link to this record |
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Author |
Hadermann, J.; Pérez, O.; Créon, N.; Michel, C.; Hervieu, M. |
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Title |
The (3 + 2)D structure of oxygen deficient LaSrCuO3.52 |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
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Volume |
17 |
Issue |
22 |
Pages |
2344-2350 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000247349400020 |
Publication Date |
2007-04-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0959-9428;1364-5501; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
7 |
Open Access |
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Notes |
Supergmr:Hprn-Ct-2000-0021 |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:64749 c:irua:64749 |
Serial |
13 |
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Permanent link to this record |
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Author |
Čukarić, N.A.; Tadić, M.Z.; Partoens, B.; Peeters, F.M. |
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Title |
30-band k\cdot p model of electron and hole states in silicon quantum wells |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
88 |
Issue |
20 |
Pages |
205306 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We modeled the electron and hole states in Si/SiO2 quantum wells within a basis of standing waves using the 30-band k . p theory. The hard-wall confinement potential is assumed, and the influence of the peculiar band structure of bulk silicon on the quantum-well sub-bands is explored. Numerous spurious solutions in the conduction-band and valence-band energy spectra are found and are identified to be of two types: (1) spurious states which have large contributions of the bulk solutions with large wave vectors (the high-k spurious solutions) and (2) states which originate mainly from the spurious valley outside the Brillouin zone (the extravalley spurious solutions). An algorithm to remove all those nonphysical solutions from the electron and hole energy spectra is proposed. Furthermore, slow and oscillatory convergence of the hole energy levels with the number of basis functions is found and is explained by the peculiar band mixing and the confinement in the considered quantum well. We discovered that assuming the hard-wall potential leads to numerical instability of the hole states computation. Nonetheless, allowing the envelope functions to exponentially decay in a barrier of finite height is found to improve the accuracy of the computed hole states. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000327161500007 |
Publication Date |
2013-11-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
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Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Belgian Science Policy (IAP), the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:112704 |
Serial |
18 |
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Permanent link to this record |
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Author |
Pelloquin, D.; Hervieu, M.; Michel, C.; Van Tendeloo, G.; Maignan, A.; Raveau, B. |
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Title |
A 94K Hg-based superconductor with a “1212” structure HG0.5Bi0.5Sr2Ca1-xRxCu2O6+\delta (R=ND,Y,Pr) |
Type |
A1 Journal article |
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Year |
1993 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
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Volume |
216 |
Issue |
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Pages |
257-263 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1993ME74800004 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0921-4534 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.942 |
Times cited |
62 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:6844 |
Serial |
21 |
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Permanent link to this record |
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Author |
Tyablikov, O.A.; Batuk, D.; Tsirlin, A.A.; Batuk, M.; Verchenko, V.Y.; Filimonov, D.S.; Pokholok, K.V.; Sheptyakov, D.V.; Rozova, M.G.; Hadermann, J.; Antipov, E.V.; Abakumov, A.M.; |
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Title |
{110}-Layered B-cation ordering in the anion-deficient perovskite Pb2.4Ba2.6Fe2Sc2TiO13 with the crystallographic shear structure |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of the Chemical Society : Dalton transactions |
Abbreviated Journal |
Dalton T |
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Volume |
44 |
Issue |
44 |
Pages |
10753-10762 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A novel anion-deficient perovskite-based compound, Pb2.4Ba2.6Fe2Sc2TiO13, was synthesized via the citrate-based route. This compound is an n = 5 member of the A(n)B(n)O(3n-2) homologous series with unit-cell parameters related to the perovskite subcell a(p) approximate to 4.0 angstrom as a(p)root 2 x a(p) x 5a(p)root 2. The crystal structure of Pb2.4Ba2.6Fe2Sc2TiO13 consists of quasi-2D perovskite blocks with a thickness of three octahedral layers separated by the 1/2[110]((1) over bar 01)(p) crystallographic shear (CS) planes, which are parallel to the {110} plane of the perovskite subcell. The CS planes transform the corner-sharing octahedra into chains of edge-sharing distorted tetragonal pyramids. Using a combination of neutron powder diffraction, Fe-57 Mossbauer spectroscopy and atomic resolution electron energy-loss spectroscopy we demonstrate that the B-cations in Pb2.4Ba2.6Fe2Sc2TiO13 are ordered along the {110} perovskite layers with Fe3+ in distorted tetragonal pyramids along the CS planes, Ti4+ preferentially in the central octahedra of the perovskite blocks and Sc3+ in the outer octahedra of the perovskite blocks. Magnetic susceptibility and Mossbauer spectroscopy indicate a broadened magnetic transition around T-N similar to 45 K and the onset of local magnetic fields at low temperatures. The magnetic order is probably reminiscent of that in other A(n)B(n)O(3n-2) homologues, where G-type AFM order within the perovskite blocks has been observed. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000355701000026 |
Publication Date |
2015-01-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1477-9226;1477-9234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.029 |
Times cited |
1 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 4.029; 2015 IF: 4.197 |
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Call Number |
c:irua:127001 |
Serial |
22 |
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Permanent link to this record |
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Author |
Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. |
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Title |
Ab initio based atomic scattering amplitudes and {002} electron structure factors of InxGa1-xAs/GaAs quantum wells |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
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Volume |
209 |
Issue |
1 |
Pages |
012040,1-012040,6 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The atomic scattering amplitudes of the various atoms of the systems Ga1−xInxAs, GaAs1−xNx and InAs1−xNx are calculated using the density functional theory (DFT) approach. The scattering amplitudes of N, Ga, As and In in the model systems are compared with the frequently used Doyle and Turner values. Deviation from the latter values is found for small scattering vectors (s<0.3Å−1) and for these scattering vectors dependence on the orientation of the scattering vector and the chemical environment is reported. We suggest a parametrization of these modified scattering amplitudes (MASAs) for small scattering vectors (s<1.0Å−1). The MASAs are exploited within zero pressure classical Metropolis Monte Carlo (MC), finite temperature calculations to investigate the effect of quantum well size on the electron {002} structure factor (SF) of Ga1−xInxAs quantum wells. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000283739100040 |
Publication Date |
2010-02-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
|
|
ISSN |
1742-6596; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:85760 |
Serial |
28 |
|
Permanent link to this record |
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|
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Author |
Dadsetani, M.; Titantah, J.T.; Lamoen, D. |
|
|
Title |
Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: comparison with n-diamond |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
|
|
Volume |
19 |
Issue |
1 |
Pages |
73-77 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The energy-loss near-edge structure (ELNES) spectra of several carbon allotropes (non-hydrogenated and hydrogenated face-centered cubic (FCC) carbon, rhombohedral carbon, glitter, hexagonite and lonsdaleite) are calculated within the supercell-core-excited density functional theory approach. In particular an experimental ELNES spectrum of new diamond (n-diamond) [Konyashin et al., Diamond Relat. Mater. 10, (2001) 99102] is compared with the ELNES spectra of FCC carbon, rhombohedral carbon and the so-called glitter structure. Our calculations show that the ELNES spectrum considered in that publication cannot be that of FCC carbon. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
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Language |
|
Wos |
000274234500013 |
Publication Date |
2009-11-12 |
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|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.561 |
Times cited |
11 |
Open Access |
|
|
|
Notes |
Goa; Esteem 026019 |
Approved |
Most recent IF: 2.561; 2010 IF: 1.825 |
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|
Call Number |
UA @ lucian @ c:irua:79444 |
Serial |
29 |
|
Permanent link to this record |
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|
|
|
Author |
Schowalter, M.; Titantah, J.T.; Lamoen, D.; Kruse, P. |
|
|
Title |
Ab initio computation of the mean inner Coulomb potential of amorphous carbon structures |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
86 |
Issue |
|
Pages |
112102 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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|
Abstract |
|
|
|
Address |
|
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Corporate Author |
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Thesis |
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|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000228050700042 |
Publication Date |
2005-03-04 |
|
|
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 |
15 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.411; 2005 IF: 4.127 |
|
|
Call Number |
UA @ lucian @ c:irua:51764 |
Serial |
31 |
|
Permanent link to this record |
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Author |
Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D. |
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Title |
Ab initio computation of the mean inner Coulomb potential of technological important semiconductors |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
1007 |
Issue |
|
Pages |
233-236 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
|
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|
Address |
|
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0930-8989 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
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Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:72915 |
Serial |
32 |
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Permanent link to this record |
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|
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Author |
Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D. |
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Title |
Ab initio computation of the mean inner Coulomb potential of wurtzite-type semiconductors and gold |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
88 |
Issue |
23 |
Pages |
Artn 232108 |
|
|
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
|
|
|
Address |
|
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Corporate Author |
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Thesis |
|
|
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000238914500031 |
Publication Date |
2006-06-19 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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|
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 |
8 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.411; 2006 IF: 3.977 |
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|
Call Number |
UA @ lucian @ c:irua:60581 |
Serial |
33 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
Ab initio spectroscopy and thermochemistry of the BN molecule |
Type |
A1 Journal article |
|
Year |
1991 |
Publication |
Zeitschrift für Physik : D : atoms, molecules and clusters |
Abbreviated Journal |
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Volume |
21 |
Issue |
|
Pages |
47-55 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
|
Wos |
A1991GA17200008 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
0178-7683 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
17 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:714 |
Serial |
34 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
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Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule |
Type |
A1 Journal article |
|
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
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Volume |
222 |
Issue |
|
Pages |
517-523 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
|
Wos |
A1994NN02600016 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.897 |
Times cited |
14 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:10255 |
Serial |
36 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
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Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules |
Type |
A1 Journal article |
|
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
|
Volume |
226 |
Issue |
5/6 |
Pages |
475-483 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1994PE00500008 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.897 |
Times cited |
46 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:10256 |
Serial |
37 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
Ab initio study of the structure, infrared spectra and heat of formation of C4 |
Type |
A1 Journal article |
|
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
94 |
Issue |
|
Pages |
3753-3761 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
A1991FA77800052 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.952 |
Times cited |
62 |
Open Access |
|
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Notes |
|
Approved |
no |
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Call Number |
UA @ lucian @ c:irua:715 |
Serial |
38 |
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Permanent link to this record |
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Author |
Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
An ab initio study of the C3+ cation using multireference methods |
Type |
A1 Journal article |
|
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
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Volume |
95 |
Issue |
|
Pages |
6530-6534 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
|
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
|
Publication Date |
0000-00-00 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
2.952 |
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:720 |
Serial |
39 |
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Permanent link to this record |
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Author |
Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical |
Type |
A1 Journal article |
|
Year |
1996 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
|
Volume |
252 |
Issue |
5/6 |
Pages |
398-404 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
|
Wos |
A1996UJ45000017 |
Publication Date |
2003-05-12 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.897 |
Times cited |
28 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:12328 |
Serial |
40 |
|
Permanent link to this record |