| Home | << 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 >> |
|
| Records | |||||
|---|---|---|---|---|---|
| Author | Nazar, N.D.; Vazifehshenas, T.; Ebrahimi, M.R.; Peeters, F.M. | ||||
| Title | Strong anisotropic optical properties of 8-Pmmn borophene : a many-body perturbation study | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 23 | Issue | 30 | Pages | 16417-16422 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Using first-principles many-body perturbation theory, we investigate the optical properties of 8-Pmmn borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the Bethe-Salpeter equation including electron-hole coupling. The band structure exhibits anisotropic Dirac cones with semimetallic character. The optical absorption spectra are obtained for different light polarizations and we predict strong optical absorbance anisotropy. The absorption peaks undergo a global redshift when the electron-hole interaction is taken into account due to the formation of bound excitons which have an anisotropic excitonic wave function. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos  |
000677722700001 | Publication Date | 2021-07-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 4.123 | Times cited | 4 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:180385 | Serial | 7022 | ||
| Permanent link to this record | |||||
| Author | Dubinina, T.; Maklakov, S.; Petrusevich, E.; Borisova, N.E.; Trashin, S.A.; De Wael, K.; Tomilova, L.G. | ||||
| Title | Photoactive layers for photovoltaics based on near-infrared absorbing aryl-substituted naphthalocyanine complexes : preparation and investigation of properties | Type | A1 Journal article | ||
| Year | 2021 | Publication | New Journal Of Chemistry | Abbreviated Journal | New J Chem |
| Volume | 45 | Issue | 32 | Pages | 14815-14821 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Photoactive layers based on aryl- and aryloxy-substituted naphthalocyanines and conductive polymer poly[2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were prepared using the spin-coating technique and their conductivity was tested in dark and under illumination. For this purpose novel octa-2-naphthoxy-substituted naphthalocyanines were synthesized starting from 6,7-di(2-naphthoxy)naphthalene-2,3-dicarbonitrile. For those novel naphthalocyanine complexes, spectral and electrochemical data were measured and compared with corresponding ones for other aryl-substituted analogues. In comparison to the previously studied naphthalocyanines with alkyl- and phenyl- groups, the formal oxidation and reduction potentials were rather similar. All target complexes demonstrate intense near-infrared absorption at 760-790 nm, which is about 30 nm bathochromically shifted in thin films. The photo-resistive effect was found increasing from composites comprised of naphthoxy- to phenyl-substituted naphthalocyanines. This peculiarity was explained by using optical and atomic force microscopy in terms of different sizes of aggregates formed. The photo-response time for novel composited was approximately 3 s, which is about 20 times faster than measured previously for the films deposited via the drop-casting technique. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000680389800001 | Publication Date | 2021-07-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1144-0546 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.269 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.269 | |||
| Call Number | UA @ admin @ c:irua:179884 | Serial | 8379 | ||
| Permanent link to this record | |||||
| Author | Akbali, B.; Yagmurcukardes, M.; Peeters, F.M.; Lin, H.-Y.; Lin, T.-Y.; Chen, W.-H.; Maher, S.; Chen, T.-Y.; Huang, C.-H. | ||||
| Title | Determining the molecular orientation on the metal nanoparticle surface through surface-enhanced Raman spectroscopy and density functional theory simulations | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 125 | Issue | 29 | Pages | 16289-16295 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | We report here the efficacy of surface-enhanced Raman spectroscopy (SERS) measurements as a probe for molecular orientation. 4-Aminobenzoic acid (PABA) on a surface consisting of silver (Ag) nanoparticles (NPs) is investigated. We find that the orientation of the PABA molecule on the SERS substrate is estimated based on the relative change in the magnitude of the C-H stretching bands on the SERS substrate, and it is found that the molecule assumes a horizontal orientation on the Ag-NP surface. The strong molecule-metal interaction is determined by an abnormal enhanced SERS band appearing at 980 cm(-1), and the peak is assigned to an out-of-plane amine vibrational mode, which is supported by our ab initio calculations. DFT-based Raman activity calculations corroborate the SERS results, revealing that (i) the PABA molecule attaches to the surface of Ag-NPs with its alpha dimers rather than single-molecule binding and (ii) the molecule preserves its alpha dimers in an aqueous environment. Our results demonstrate that SERS can be used to gain deeper insights into the molecular orientation on metal nanoparticle surfaces. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000680445800055 | Publication Date | 2021-07-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 9 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 4.536 | |||
| Call Number | UA @ admin @ c:irua:180455 | Serial | 6978 | ||
| Permanent link to this record | |||||
| Author | Daems, E.; Moro, G.; Campos, R.; De Wael, K. | ||||
| Title | Mapping the gaps in chemical analysis for the characterisation of aptamer-target interactions | Type | A1 Journal article | ||
| Year | 2021 | Publication | Trac-Trends In Analytical Chemistry | Abbreviated Journal | Trac-Trend Anal Chem |
| Volume | 142 | Issue | Pages | 116311 | |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Aptamers are promising biorecognition elements with a wide applicability from therapeutics to bio-sensing. However, to successfully use these biomolecules, a complete characterisation of their bindingperformance in the presence of the target is crucial. Several multi-analytical approaches have been re-ported including techniques to describe kinetic and thermodynamic aspects of the aptamer-targetinteraction, and techniques which allow an in-depth understanding of the aptamer-target structures.Recent literature shows the need of a critical data interpretation, a combination of characterisationtechniques and suggests the key role of the characterisation protocol design. Indeed, thefinal applicationof the aptamer should be considered before choosing the characterisation method. All the limitations andcapabilities of the analytical tools in use for aptamer characterisation should be taken into account. Here,we present a critical overview of the current methods and multi-analytical approaches to study aptamer-target binding, aiming to provide researchers with guidelines for the design of characterisation protocols. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000682179000010 | Publication Date | 2021-04-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0165-9936; 1879-3142 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.442 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 8.442 | |||
| Call Number | UA @ admin @ c:irua:179407 | Serial | 8203 | ||
| Permanent link to this record | |||||
| Author | Weiβ, R.; Gritsch, S.; Brader, G.; Nikolic, B.; Spiller, M.; Santolin, J.; Weber, H.K.; Schwaiger, N.; Pluchon, S.; Dietel, K.; Guebitz, G.; Nyanhongo, G. | ||||
| Title | A biobased, bioactive, low CO₂ impact coating for soil improvers | Type | A1 Journal article | ||
| Year | 2021 | Publication | Green Chemistry | Abbreviated Journal | Green Chem |
| Volume | 23 | Issue | 17 | Pages | 6501-6514 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Lignosulfonate-based bioactive coatings as soil improvers for lawns were developed using laccase as a biocatalyst. Incorporation of glycerol, xylitol and sorbitol as plasticizers considerably reduced the brittleness of the synthesized coatings of marine carbonate granules while thermal enzyme inactivation at 100 degrees C enabled the production of stable coatings. Heat inactivation produced stable coatings with a molecular weight of 2000 kDa and a viscosity of 4.5 x 10(-3) Pas. The desired plasticity for the spray coating of soil improver granules was achieved by the addition of 2.7% of xylitol. Agriculture beneficial microorganisms (four different Bacillus species) were integrated into the coatings. The stable coatings protected the marine calcium carbonate granules, maintained the viability of the microorganisms and showed no toxic effects on the germination and growth of model plants including corn, wheat, salad, and tomato despite a slight delay in germination. Moreover, the coatings reduced the dust formation of soil improvers by 70%. CO2 emission analysis showed potential for the reduction of up to 3.4 kg CO2-eq. kg(-1) product, making it a viable alternative to fossil-based coatings. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000683056500001 | Publication Date | 2021-08-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9262; 1463-9270 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.125 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 9.125 | |||
| Call Number | UA @ admin @ c:irua:180511 | Serial | 7558 | ||
| Permanent link to this record | |||||
| Author | Golovachev, I.B.; Mychinko, M.Y.; Volkova, N.E.; Gavrilova, L.Y.; Raveau, B.; Maignan, A.; Cherepanov, V.A. | ||||
| Title | Effect of cobalt content on the properties of quintuple perovskites Sm₂Ba₃Fe₅-xCoxO₁₅-δ | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Solid State Chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 301 | Issue | Pages | 122324 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Quintuple perovskites Sm2Ba3Fe5-xCoxO15-delta = 0.5, 1.0 and 1.5) have been prepared by glycerin-nitrate tech- nique in air. The phase purity was confirmed by XRD. Partial substitution of Co for Fe decreases the oxygen content and thus the mean oxidation state of 3d-metals. It also slightly decreases the thermal expansion coefficient of oxides. Positive value of the Seebeck coefficient confirmed p-type conductivity, though the thermopower decreases as the Co content increases. The temperature dependence of electrical conductivity reveals a maximum at 550-750 degrees C. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000684543700028 | Publication Date | 2021-06-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-4596 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.299 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.299 | |||
| Call Number | UA @ admin @ c:irua:181656 | Serial | 6864 | ||
| Permanent link to this record | |||||
| Author | Gonzalez-Nelson, A.; Mula, S.; Simenas, M.; Balciunas, S.; Altenhof, A.R.; Vojvodin, C.S.; Canossa, S.; Banys, J.; Schurko, R.W.; Coudert, F.-X.; van der Veen, M.A. | ||||
| Title | Emergence of coupled rotor dynamics in metal-organic frameworks via tuned steric interactions | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of The American Chemical Society | Abbreviated Journal | J Am Chem Soc |
| Volume | 143 | Issue | 31 | Pages | 12053-12062 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The organic components in metal-organic frameworks (MOFs) are unique: they are embedded in a crystalline lattice, yet, as they are separated from each other by tunable free space, a large variety of dynamic behavior can emerge. These rotational dynamics of the organic linkers are especially important due to their influence over properties such as gas adsorption and kinetics of guest release. To fully exploit linker rotation, such as in the form of molecular machines, it is necessary to engineer correlated linker dynamics to achieve their cooperative functional motion. Here, we show that for MIL-53, a topology with closely spaced rotors, the phenylene functionalization allows researchers to tune the rotors' steric environment, shifting linker rotation from completely static to rapid motions at frequencies above 100 MHz. For steric interactions that start to inhibit independent rotor motion, we identify for the first time the emergence of coupled rotation modes in linker dynamics. These findings pave the way for function-specific engineering of gear-like cooperative motion in MOFs. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000684581100022 | Publication Date | 2021-07-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.858 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 13.858 | |||
| Call Number | UA @ admin @ c:irua:180504 | Serial | 6867 | ||
| Permanent link to this record | |||||
| Author | Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Ghergherehchi, M.; Sarsari, I.A.; Ziabari, A.A. | ||||
| Title | Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure : a first-principles study | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 23 | Issue | 34 | Pages | 18752-18759 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | In this work, motivated by the fabrication of an AlSb monolayer, we have focused on the electronic, mechanical and optical properties of AlSb and InSb monolayers with double-layer honeycomb structures, employing the density functional theory approach. The phonon band structure and cohesive energy confirm the stability of the XSb (X = Al and In) monolayers. The mechanical properties reveal that the XSb monolayers have a brittle nature. Using the GGA + SOC (HSE + SOC) functionals, the bandgap of the AlSb monolayer is predicted to be direct, while InSb has a metallic character using both functionals. We find that XSb (X = Al, In) two-dimensional bodies can absorb ultraviolet light. The present findings suggest several applications of AlSb and InSb monolayers in novel optical and electronic usages. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000686236800001 | Publication Date | 2021-08-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:181712 | Serial | 7005 | ||
| Permanent link to this record | |||||
| Author | Vermeyen, T.; Brence, J.; Van Echelpoel, R.; Aerts, R.; Acke, G.; Bultinck, P.; Herrebout, W. | ||||
| Title | Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 23 | Issue | 35 | Pages | 19781-19789 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec) | ||||
| Abstract | The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000691366500001 | Publication Date | 2021-08-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:180290 | Serial | 7951 | ||
| Permanent link to this record | |||||
| Author | Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C. | ||||
| Title | DFT and microkinetic comparison of ru-doped porphyrin-like graphene and nanotubes toward catalytic formic acid decomposition and formation | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 125 | Issue | 34 | Pages | 18673-18683 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-CNT. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000693413400013 | Publication Date | 2021-08-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.536 | |||
| Call Number | UA @ admin @ c:irua:181538 | Serial | 7805 | ||
| Permanent link to this record | |||||
| Author | Beltran, V.; Marchetti, A.; Nuyts, G.; Leeuwestein, M.; Sandt, C.; Borondics, F.; De Wael, K. | ||||
| Title | Nanoscale analysis of historical paintings by means of O‐PTIR spectroscopy : the identification of the organic particles in L’Arlésienne (portrait of Madame Ginoux) by Van Gogh | Type | A1 Journal article | ||
| Year | 2021 | Publication | Angewandte Chemie-International Edition | Abbreviated Journal | Angew Chem Int Edit |
| Volume | 60 | Issue | 42 | Pages | 22753-22760 |
| Keywords | A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Optical-photothermal infrared (O-PTIR) spectroscopy is a recently developed technique that provides spectra comparable to traditional transmission FTIR spectroscopy with nanometric spatial resolution. Hence, O-PTIR is a promising candidate for the analysis of historical paintings, as well as other cultural heritage objects, but its potential has not yet been evaluated. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000694015700001 | Publication Date | 2021-06-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1433-7851; 0570-0833 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 11.994 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 11.994 | |||
| Call Number | UA @ admin @ c:irua:179989 | Serial | 8291 | ||
| Permanent link to this record | |||||
| Author | Salzmann, B.B.V.; Vliem, J.F.; Maaskant, D.N.; Post, L.C.; Li, C.; Bals, S.; Vanmaekelbergh, D. | ||||
| Title | From CdSe nanoplatelets to quantum rings by thermochemical edge reconfiguration | Type | A1 Journal article | ||
| Year | 2021 | Publication | Chemistry Of Materials | Abbreviated Journal | Chem Mater |
| Volume | 33 | Issue | 17 | Pages | 6853-6859 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The variation in the shape of colloidal semiconductor nanocrystals (NCs) remains intriguing. This interest goes beyond crystallography as the shape of the NC determines its energy levels and optoelectronic properties. While thermodynamic arguments point to a few or just a single shape(s), terminated by the most stable crystal facets, a remarkable variation in NC shape has been reported for many different compounds. For instance, for the well-studied case of CdSe, close-to-spherical quantum dots, rods, two-dimensional nanoplatelets, and quantum rings have been reported. Here, we report how two-dimensional CdSe nanoplatelets reshape into quantum rings. We monitor the reshaping in real time by combining atomically resolved structural characterization with optical absorption and photoluminescence spectroscopy. We observe that CdSe units leave the vertical sides of the edges and recrystallize on the top and bottom edges of the nanoplatelets, resulting in a thickening of the rims. The formation of a central hole, rendering the shape into a ring, only occurs at a more elevated temperature. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000696553600024 | Publication Date | 2021-08-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756; 1520-5002 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.466 | Times cited | 7 | Open Access | OpenAccess |
| Notes | Hans Meeldijk is kindly acknowledged for helping with electron microscopy at Utrecht University. B.B.V.S. and D.V. acknowledge the Dutch NWO for financial support via the TOP-ECHO grant no. 715.016.002. D.V. acknowledges financial support from the European ERC Council, ERC Advanced grant 692691 “First Step”. D.V. and L.C.P. acknowledge the Dutch NWO for financial support via the TOP-ECHO grant nr. 718.015.002. S.B acknowledges financial support from the European ERC Council, ERC Consolidator grant 815128. This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement no. 731019 (EUSMI). Realnano; sygmaSB | Approved | Most recent IF: 9.466 | ||
| Call Number | UA @ admin @ c:irua:181550 | Serial | 6839 | ||
| Permanent link to this record | |||||
| Author | Renero-Lecuna, C.; Herrero, A.; Jimenez de Aberasturi, D.; Martínez-Flórez, M.; Valiente, R.; Mychinko, M.; Bals, S.; Liz-Marzán, L.M. | ||||
| Title | Nd3+-Doped Lanthanum Oxychloride Nanocrystals as Nanothermometers | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 125 | Issue | 36 | Pages | 19887-19896 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The development of optical nanothermometers operating in the near-infrared (NIR) is of high relevance toward temperature measurements in biological systems. We propose herein the use of Nd3+-doped lanthanum oxychloride nanocrystals as an efficient system with intense photoluminescence under NIR irradiation in the first biological transparency window and emission in the second biological window with excellent emission stability over time under 808 nm excitation, regardless of Nd3+ concentration, which can be considered as a particular strength of our system. Additionally, surface passivation through overgrowth of an inert LaOCl shell around optically active LaOCl/Nd3+ cores was found to further enhance the photoluminescence intensity and also the lifetime of the 1066 nm, 4F3/2 to 4I11/2 transition, without affecting its (ratiometric) sensitivity toward temperature changes. As required for biological applications, we show that the obtained (initially hydrophobic) nanocrystals can be readily transferred into aqueous solvents with high, long-term stability, through either ligand exchange or encapsulation with an amphiphilic polymer. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000697335100031 | Publication Date | 2021-09-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 9 | Open Access | OpenAccess |
| Notes | The authors thank the financial support of the European Research Council (ERC-AdG-2017 787510, ERC-CoG-2019 815128) and of the European Commission (EUSMI, Grant 731019). This work was performed under the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency−Grant MDM-2017−0720. Realnano; sygmaSB | Approved | Most recent IF: 4.536 | ||
| Call Number | EMAT @ emat @c:irua:181671 | Serial | 6831 | ||
| Permanent link to this record | |||||
| Author | Sozen, Y.; Yagmurcukardes, M.; Sahin, H. | ||||
| Title | Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 23 | Issue | 37 | Pages | 21307-21315 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000697364300001 | Publication Date | 2021-09-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:181571 | Serial | 7044 | ||
| Permanent link to this record | |||||
| Author | Parrilla, M.; Joosten, F.; De Wael, K. | ||||
| Title | Enhanced electrochemical detection of illicit drugs in oral fluid by the use of surfactant-mediated solution | Type | A1 Journal article | ||
| Year | 2021 | Publication | Sensors And Actuators B-Chemical | Abbreviated Journal | Sensor Actuat B-Chem |
| Volume | 348 | Issue | Pages | 130659 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | Illicit drug consumption is a worldwide worrying phenomenon that troubles modern society. For this reason, law enforcement agencies (LEAs) are placing tremendous efforts into tackling the spreading of such substances among our community. New sensing technologies can facilitate the LEAs duties by providing portable and affordable analytical devices. Herein, we present for the first time a sensitive and low-cost electrochemical method, i.e. square-wave adsorptive stripping voltammetry on carbon screen-printed electrodes (SPE), for the detection of five illicit drugs (i.e. cocaine, heroin, 3,4-methylenedioxymethamphetamine, 4-chloro-alpha-pyrrolidinovalerophenone, and ketamine) in oral fluid by the aid of a surfactant. Particularly, the surfactant is adsorbed at the carbon electrode’s surface and yields the adsorption of illicit drug molecules, allowing for an enhanced electrochemical signal in comparison to surfactant-free media. First, the surfactant-mediated behavior is deeply explored at the SPE by cyclic voltammetry, electrochemical impedance spectroscopy, and Fourier-transform infrared spectroscopy. Subsequently, the electrochemical behavior of the five illicit drugs is studied and optimized to render optimal analytical performance. Accordingly, the analytical system exhibited a wide linear concentration range from 1 to 30 µM with sub-micromolar limits of detection and high sensitivity. This performance is similar to other reported electrochemical sensors, but with the advantage of using an unmodified SPE, thus avoiding costly and complex functionalization of the SPE. Finally, the methodology was evaluated in diluted oral fluid samples spiked with illicit drugs. Overall, this work describes a simple, rapid, portable, and sensitive method for the detection of illicit drugs aiming to provide oral fluid testing opportunities to LEAs. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000701915600005 | Publication Date | 2021-08-27 | |
| 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 | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 5.401 | |||
| Call Number | UA @ admin @ c:irua:181307 | Serial | 7912 | ||
| Permanent link to this record | |||||
| Author | Gonzalez-Quiroga, A.; Shtern, V.; Perreault, P.; Vandewalle, L.; Marin, G.B.; Van Geem, K.M. | ||||
| Title | Intensifying mass and heat transfer using a high-g stator-rotor vortex chamber | Type | A1 Journal article | ||
| Year | 2021 | Publication | Chemical Engineering And Processing | Abbreviated Journal | Chem Eng Process |
| Volume | 169 | Issue | Pages | 108638-11 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Vortex reactors take advantage of the synergy between enhanced heat and mass transfer rates and multifunctional phenomena at different temporal and spatial scales. Proof-of-concept experiments with our novel and innovative STAtor-Rotor VOrtex Chamber (STARVOC) confirm its advantageous features for the sustainable production of chemicals and fuels. STARVOC is a high-g contactor that uses carrier flow (gas or liquid) tangential injection to drive a rotor attached to low-friction bearings. The vortex chamber inside the rotor contains a secondary phase or phases, such as a solids bed, a liquid layer, or a suspension. Carrier fluid passes through the perforated rotor wall and contacts a densely and uniformly distributed secondary phase with enhanced slip velocities. Experiments focused on pressure profiles, rotor angular velocity, and solids azimuthal velocity. With air as the carrier fluid and different solid particle beds as the secondary phase, STARVOC reached bed azimuthal velocities up to four-fold compared to those reached in Gas-Solid Vortex Units with fully static geometry. These results show its potential to improve interfacial heat and mass transfer rates and take advantage of flow energy and angular momentum. Due to its process intensification capabilities, STARVOC is a promising alternative for the state-of-the-art chemical industry. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000704946900008 | Publication Date | 2021-09-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0255-2701 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.234 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 2.234 | |||
| Call Number | UA @ admin @ c:irua:181062 | Serial | 8111 | ||
| Permanent link to this record | |||||
| Author | Engelmann, Y.; van ’t Veer, K.; Gorbanev, Y.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A. | ||||
| Title | Plasma Catalysis for Ammonia Synthesis: A Microkinetic Modeling Study on the Contributions of Eley–Rideal Reactions | Type | A1 Journal Article;Plasma catalysis | ||
| Year | 2021 | Publication | Acs Sustainable Chemistry & Engineering | Abbreviated Journal | Acs Sustain Chem Eng |
| Volume | 9 | Issue | 39 | Pages | 13151-13163 |
| Keywords | A1 Journal Article;Plasma catalysis; Eley−Rideal reactions; Volcano plots; Vibrational excitation; Radical reactions; Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Plasma catalysis is an emerging new technology for the electrification and downscaling of NH3 synthesis. Increasing attention is being paid to the optimization of plasma catalysis with respect to the plasma conditions, the catalyst material, and their mutual interaction. In this work we use microkinetic models to study how the total conversion process is impacted by the combination of different plasma conditions and transition metal catalysts. We study how plasma-generated radicals and vibrationally excited N2 (present in a dielectric barrier discharge plasma) interact with the catalyst and impact the NH3 turnover frequencies (TOFs). Both filamentary and uniform plasmas are studied, based on plasma chemistry models that provided plasma phase speciation and vibrational distribution functions. The Langmuir−Hinshelwood reaction rate coefficients (i.e., adsorption reactions and subsequent reactions among adsorbates) are determined using conventional scaling relations. An additional set of Eley−Rideal reactions (i.e., direct reactions of plasma radicals with adsorbates) was added and a sensitivity analysis on the assumed reaction rate coefficients was performed. We first show the impact of different vibrational distribution functions on the catalytic dissociation of N2 and subsequent production of NH3, and we gradually include more radical reactions, to illustrate the contribution of these species and their corresponding reaction pathways. Analysis over a large range of catalysts indicates that different transition metals (metals such as Rh, Ni, Pt, and Pd) optimize the NH3TOFs depending on the population of the vibrational levels of N2. At higher concentrations of plasma-generated radicals, the NH3 TOFs become less dependent on the catalyst material, due to radical adsorptions on the more noble catalysts and Eley−Rideal reactions on the less noble catalysts. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000705367800004 | Publication Date | 2021-10-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.951 | Times cited | Open Access | OpenAccess | |
| Notes | Basic Energy Sciences, DE-SC0021107 ; Vlaamse regering, HBC.2019.0108 ; H2020 European Research Council, 810182 ; Methusalem project – University of Antwerp; Excellence of science FWO-FNRS, GoF9618n ; TOP-BOF – University of Antwerp; DOCPRO3 – University of Antwerp; We acknowledge the financial support from the DOC-PRO3, the TOP-BOF, and the Methusalem project of the University of Antwerp, as well as from the European Research Council (ERC) (grant agreement No, 810182−SCOPE ERC Synergy project), under the European Union’s Horizon 2020 research and innovation programme, the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108), and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). Calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), 13162 | Approved | Most recent IF: 5.951 | ||
| Call Number | PLASMANT @ plasmant @c:irua:182482 | Serial | 6811 | ||
| Permanent link to this record | |||||
| Author | Mallick, S.; Khalsa, G.; Kaaret, J.Z.; Zhang, W.; Batuk, M.; Gibbs, A.S.; Hadermann, J.; Halasyamani, P.S.; Benedek, N.A.; Hayward, M.A. | ||||
| Title | The influence of the 6s² configuration of Bi³+ on the structures of A ' BiNb₂O₇ (A ' = Rb, Na, Li) layered perovskite oxides | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal of the Chemical Society : Dalton transactions | Abbreviated Journal | |
| Volume | 50 | Issue | 42 | Pages | 15359-15369 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Solid state compounds which exhibit non-centrosymmetric crystal structures are of great interest due to the physical properties they can exhibit. The 'hybrid improper' mechanism – in which two non-polar distortion modes couple to, and stabilize, a further polar distortion mode, yielding an acentric crystal structure – offers opportunities to prepare a range of novel non-centrosymmetric solids, but examples of compounds exhibiting acentric crystal structures stabilized by this mechanism are still relatively rare. Here we describe a series of bismuth-containing layered perovskite oxide phases, RbBiNb2O7, LiBiNb2O7 and NaBiNb2O7, which have structural frameworks compatible with hybrid-improper ferroelectricity, but also contain Bi3+ cations which are often observed to stabilize acentric crystal structures due to their 6s(2) electronic configurations. Neutron powder diffraction analysis reveals that RbBiNb2O7 and LiBiNb2O7 adopt polar crystal structures (space groups I2cm and B2cm respectively), compatible with stabilization by a trilinear coupling of non-polar and polar modes. The Bi3+ cations present are observed to enhance the magnitude of the polar distortions of these phases, but are not the primary driver for the acentric structure, as evidenced by the observation that replacing the Bi3+ cations with Nd3+ cations does not change the structural symmetry of the compounds. In contrast the non-centrosymmetric, but non-polar structure of NaBiNb2O7 (space group P2(1)2(1)2(1)) differs significantly from the centrosymmetric structure of NaNdNb2O7, which is attributed to a second-order Jahn-Teller distortion associated with the presence of the Bi3+ cations. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000706651100001 | Publication Date | 2021-10-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1477-9234 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ admin @ c:irua:182584 | Serial | 6893 | ||
| Permanent link to this record | |||||
| Author | Trashin, S.; Morales-Yánez, F.; Thiruvottriyur Shanmugam, S.; Paredis, L.; Carrión, E.N.; Sariego, I.; Muyldermans, S.; Polman, K.; Gorun, S.M.; De Wael, K. | ||||
| Title | Nanobody-based immunosensor detection enhanced by photocatalytic-electrochemical redox cycling | Type | A1 Journal article | ||
| Year | 2021 | Publication | Analytical Chemistry | Abbreviated Journal | Anal Chem |
| Volume | 93 | Issue | 40 | Pages | 13606-13614 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | Detection of antigenic biomarkers present in trace amounts is of crucial importance for medical diagnosis. A parasitic disease, human toxocariasis, lacks an adequate diagnostic method despite its worldwide occurrence. The currently used serology tests may stay positive even years after a possibly unnoticed infection, whereas the direct detection of a re-infection or a still active infection remains a diagnostic challenge due to the low concentration of circulating parasitic antigens. We report a time-efficient sandwich immunosensor using small recombinant single-domain antibodies (nanobodies) derived from camelid heavy-chain antibodies specific to Toxocara canis antigens. An enhanced sensitivity to pg/mL levels is achieved by using a redox cycle consisting of a photocatalytic oxidation and electrochemical reduction steps. The photocatalytic oxidation is achieved by a photosensitizer generating singlet oxygen (1O2) that, in turn, readily reacts with p-nitrophenol enzymatically produced under alkaline conditions. The photooxidation produces benzoquinone that is electrochemically reduced to hydroquinone, generating an amperometric response. The light-driven process could be easily separated from the background, thus making amperometric detection more reliable. The proposed method for detection of the toxocariasis antigen marker shows superior performances compared to other detection schemes with the same nanobodies and outperforms by at least two orders of magnitude the assays based on regular antibodies, thus suggesting new opportunities for electrochemical immunoassays of challenging low levels of antigens. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000708550500025 | Publication Date | 2021-09-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.32 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.32 | |||
| Call Number | UA @ admin @ c:irua:181795 | Serial | 8290 | ||
| Permanent link to this record | |||||
| Author | Bartholomeeusen, E.; De Cremer, G.; Kennes, K.; Hammond, C.; Hermans, I.; Lu, J.-B.; Schryvers, D.; Jacobs, P.A.; Roeffaers, M.B.J.; Hofkens, J.; Sels, B.F.; Coutino-Gonzalez, E. | ||||
| Title | Optical encoding of luminescent carbon nanodots in confined spaces | Type | A1 Journal article | ||
| Year | 2021 | Publication | Chemical Communications | Abbreviated Journal | Chem Commun |
| Volume | 57 | Issue | 90 | Pages | 11952-11955 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Stable emissive carbon nanodots were generated in zeolite crystals using near infrared photon irradiation gradually converting the occluded organic template, originally used to synthesize the zeolite crystals, into discrete luminescent species consisting of nano-sized carbogenic fluorophores, as ascertained using Raman microscopy, and steady-state and time-resolved spectroscopic techniques. Photoactivation in a confocal laser fluorescence microscope allows 3D resolved writing of luminescent carbon nanodot patterns inside zeolites providing a cost-effective and non-toxic alternative to previously reported metal-based nanoclusters confined in zeolites, and opens up opportunities in bio-labelling and sensing applications. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000711122000001 | Publication Date | 2021-10-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1359-7345; 1364-548x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.319 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 6.319 | |||
| Call Number | UA @ admin @ c:irua:184147 | Serial | 6876 | ||
| Permanent link to this record | |||||
| Author | Ortiz-Aguayo, D.; De Wael, K.; del Valle, M. | ||||
| Title | Voltammetric sensing using an array of modified SPCE coupled with machine learning strategies for the improved identification of opioids in presence of cutting agents | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Electroanalytical Chemistry | Abbreviated Journal | J Electroanal Chem |
| Volume | 902 | Issue | Pages | 115770 | |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | This work reports the use of modified screen-printed carbon electrodes (SPCEs) for the identification of three drugs of abuse and two habitual cutting agents, caffeine and paracetamol, combining voltammetric sensing and chemometrics. In order to achieve this goal, codeine, heroin and morphine were subjected to Square Wave Voltammetry (SWV) at pH 7, in order to elucidate their electrochemical fingerprints. The optimized SPCEs electrode array, which have a differentiated response for the three oxidizable compounds, was derived from Carbon, Prussian blue, Cobalt (II) phthalocyanine, Copper (II) oxide, Polypyrrole and Palladium nanoparticles ink-modified carbon electrodes. Finally, Principal Component Analysis (PCA) coupled with Silhouette parameter assessment was used to select the most suitable combination of sensors for identification of drugs of abuse in presence of cutting agents. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000714415500006 | Publication Date | 2021-10-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1572-6657; 1873-2569 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.012 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.012 | |||
| Call Number | UA @ admin @ c:irua:184018 | Serial | 8745 | ||
| Permanent link to this record | |||||
| Author | Chaney, G.; Cakir, D.; Peeters, F.M.; Ataca, C. | ||||
| Title | Stability of adsorption of Mg and Na on sulfur-functionalized MXenes | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 23 | Issue | 44 | Pages | 25424-25433 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate the adsorption of Mg and Na adatoms on five M2CS2 monolayers (where M = Mo, Nb, Ti, V, and Zr) for battery applications. We assessed the stability of the adatom (i.e. Na and Mg)-monolayer systems by calculating adsorption and formation energies, as well as voltages as a function of surface coverage. For instance, we found that Mo2CS2 cannot support a full layer of Na nor even a single Mg atom. Na and Mg exhibit the strongest binding on Zr2CS2, followed by Ti2CS2, Nb2CS2 and V2CS2. Using the nudged elastic band method (NEB), we computed promising diffusion barriers for both dilute and nearly full ion surface coverage cases. In the dilute ion adsorption case, a single Mg and Na atom on Ti2CS2 experience similar to 0.47 eV and similar to 0.10 eV diffusion barriers between the lowest energy sites, respectively. For a nearly full surface coverage, a Na ion moving on Ti2CS2 experiences a similar to 0.33 eV energy barrier, implying a concentration-dependent diffusion barrier. Our molecular dynamics results indicate that the three (one) layers (layer) of the Mg (Na) ion on both surfaces of Ti2CS2 remain stable at T = 300 K. While, according to voltage calculations, Zr2CS2 can store Na up to three atomic layers, our MD simulations predict that the outermost layers detach from the Zr2CS2 monolayer due to the weak interaction between Na ions and the monolayer. This suggests that MD simulations are essential to confirm the stability of an ion-electrode system – an insight that is mostly absent in previous studies. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000716024400001 | Publication Date | 2021-10-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 7 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:184075 | Serial | 7020 | ||
| Permanent link to this record | |||||
| Author | Sanchez-Iglesias, A.; Jenkinson, K.; Bals, S.; Liz-Marzan, L.M. | ||||
| Title | Kinetic regulation of the synthesis of pentatwinned gold nanorods below room temperature | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 125 | Issue | 43 | Pages | 23937-23944 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The synthesis of gold nanorods requires the presence of symmetry-breaking and shape-directing additives, among which bromide ions and quaternary ammonium surfactants have been reported as essential. As a result, hexadecyltrimethylammonium bromide (CTAB) has been selected as the most efficient surfactant to direct anisotropic growth. One of the difficulties arising from this selection is the low solubility of CTAB in water at room temperature, and therefore the seeded growth of gold nanorods is usually performed at 25 degrees C or above, which has restricted so far the analysis of kinetic effects derived from lower temperatures. We report a systematic study of the synthesis of gold nanorods from pentatwinned seeds using hexadecyltrimethylammonium chloride (CTAC) as the principal surfactant and a low concentration of bromide as shape-directing agent. Under these conditions, the synthesis can be performed at temperatures as low as 8 degrees C, and the corresponding kinetic effects can be studied, resulting in temperature-controlled aspect ratio tunability. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000716453300038 | Publication Date | 2021-10-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 6 | Open Access | OpenAccess |
| Notes | realnano; sygmaSB; This work was supported by the National Science Foundation (NSF) under award NSF CHE-1808502 (P.C. and I.J.). This work made use of the EPIC facility of Northwestern University's NUANCE Center, which has received support from the SHyNE Resource (NSF ECCS-2025633), the IIN, and Northwestern's MRSEC program (NSF DMR-1720139). D.A E. and S.B. acknowledge funding from the European Research Council under the European Union's Horizon 2020 research and innovation program (ERC Consolidator Grants No. 815128 REALNANO and Grant Agreement No. 731019 EUSMI). | Approved | Most recent IF: 4.536 | ||
| Call Number | UA @ admin @ c:irua:184104 | Serial | 6868 | ||
| Permanent link to this record | |||||
| Author | Alvarez-Martin, A.; Newsome, G.A.; Janssens, K. | ||||
| Title | High-resolution mass spectrometry and nontraditional mass defect analysis of brominated historical pigments | Type | A1 Journal article | ||
| Year | 2021 | Publication | Analytical Chemistry | Abbreviated Journal | Anal Chem |
| Volume | 93 | Issue | 44 | Pages | 14851-14858 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS) | ||||
| Abstract | The implementation of high-resolution mass spectrometry systems offers new possibilities for the analysis of complex art samples such as historical oil paintings. However, these multicomponent systems generate large and complex data sets that require advanced visualization tools to aid interpretation, especially when no chromatographic separation is performed. In the context of this research, it was crucial to propose a data analysis tool to identify the products generated during the synthesis, drying, and aging of historical pigments. This study reports for the first time a nontraditional mass defect analysis of oil paint samples containing a fugitive brominated-organic pigment, eosin or geranium lake, by using direct infusion electrospray ionization in combination with a high-resolution Orbitrap mass spectrometer. The use of nontraditional Kendrick mass defect plots is presented in this study as a processing and visualization tool to recognize brominated species based on their specific mass defect and isotope pattern. The results demonstrate that this approach could provide valuable molecular compositional information on the degradation pathways of this pigment. We anticipate that mass defect analysis will become highly relevant in future degradation studies of many more historical organic pigments. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000718171600037 | Publication Date | 2021-10-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.32 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.32 | |||
| Call Number | UA @ admin @ c:irua:182347 | Serial | 8038 | ||
| Permanent link to this record | |||||
| Author | Bal, K.M. | ||||
| Title | Reweighted Jarzynski sampling : acceleration of rare events and free energy calculation with a bias potential learned from nonequilibrium work | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Chemical Theory And Computation | Abbreviated Journal | J Chem Theory Comput |
| Volume | 17 | Issue | 11 | Pages | 6766-6774 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We introduce a simple enhanced sampling approach for the calculation of free energy differences and barriers along a one-dimensional reaction coordinate. First, a small number of short nonequilibrium simulations are carried out along the reaction coordinate, and the Jarzynski equality is used to learn an approximate free energy surface from the nonequilibrium work distribution. This free energy estimate is represented in a compact form as an artificial neural network and used as an external bias potential to accelerate rare events in a subsequent molecular dynamics simulation. The final free energy estimate is then obtained by reweighting the equilibrium probability distribution of the reaction coordinate sampled under the influence of the external bias. We apply our reweighted Jarzynski sampling recipe to four processes of varying scales and complexities.spanning chemical reaction in the gas phase, pair association in solution, and droplet nucleation in supersaturated vapor. In all cases, we find reweighted Jarzynski sampling to be a very efficient strategy, resulting in rapid convergence of the free energy to high precision. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000718183600008 | Publication Date | 2021-10-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1549-9618 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.245 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 5.245 | |||
| Call Number | UA @ admin @ c:irua:184676 | Serial | 8479 | ||
| Permanent link to this record | |||||
| Author | Drăgan, A.-M.; Parrilla, M.; Feier, B.; Oprean, R.; Cristea, C.; De Wael, K. | ||||
| Title | Analytical techniques for the detection of amphetamine-type substances in different matrices : a comprehensive review | Type | A1 Journal article | ||
| Year | 2021 | Publication | Trac-Trends In Analytical Chemistry | Abbreviated Journal | Trac-Trend Anal Chem |
| Volume | 145 | Issue | Pages | 116447 | |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | This current review focuses on contributions to amphetamine-type substances (ATS) analysis. This type of synthetic illicit drugs has been increasingly present worldwide reaching 5% of the market on illicit drugs in 2019. The increment of their production in many clandestine laboratories and easy distribution among society are two of the main concerns towards the battle against synthetic drugs. Therefore, the first part of this review details the classification and mechanism of action of ATS in the human body. Second, the pharmacological and toxicological effects of ATS on human health are described to motivate the need of early detection of ATS. Subsequently, the most used laboratory-based and portable methods are presented and critically discussed along the review. Finally, a careful discussion on the advantages and disadvantages of portable techniques employed on the field are addressed as potential tools for on-site ATS detection by law enforcement officers. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000723747000009 | Publication Date | 2021-09-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0165-9936; 1879-3142 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.442 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 8.442 | |||
| Call Number | UA @ admin @ c:irua:183268 | Serial | 7460 | ||
| Permanent link to this record | |||||
| Author | Van Echelpoel, R.; Kranenburg, R.; van Asten, A.; De Wael, K. | ||||
| Title | Electrochemical detection of MDMA and 2C-B in ecstasy tablets using a selectivity enhancement strategy by in-situ derivatization | Type | A1 Journal article | ||
| Year | 2022 | Publication | Forensic chemistry | Abbreviated Journal | |
| Volume | 27 | Issue | Pages | 100383 | |
| Keywords | A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | Forensic drug laboratories are confronted with increasing amounts of drugs and a demand for faster results that are directly available on-site. In addition, the drug market is getting more complex with hundreds of new psychoactive substances (NPS) entering the market in recent years. Rapid and on-scene presumptive drug testing therefore faces a shift from manual colorimetric tests towards approaches that can detect a wider range of components and process results automatically. Electrochemical detection offers these desired characteristics, making it a suitable candidate for on-site drug detection. In this study, a two-step electrochemical sensor is introduced for the detection of MDMA and 2C-B. Firstly, a direct electrochemical analysis was performed to detect MDMA. Validation experiments on over 70 substances revealed that 2C-B was the only frequently encountered drug that gave a false positive result for MDMA in this first analysis. A second step using in-situ derivatization was subsequently introduced. To this end, formaldehyde was used for N-methylation of 2C-B thereby enhancing its electrochemical profile. The enriched electrochemical fingerprint in the second step allowed for clear differentiation between MDMA and 2C-B. The applicability of this approach was demonstrated with 71 ecstasy tablets seized by the Amsterdam Police. The MDMA/2C-B sensor correctly identified all 39 MDMA-containing tablets and 10 out of 11 tablets containing 2C-B. Most notably, correct results were also obtained for dark colored tablets in which both spectroscopic analysis and colorimetric tests failed due to obscured signals. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000725708200002 | Publication Date | 2021-11-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2468-1709 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.7 | |||
| Call Number | UA @ admin @ c:irua:183340 | Serial | 7149 | ||
| Permanent link to this record | |||||
| Author | Windels, S.; Diefenhardt, T.; Jain, N.; Marquez, C.; Bals, S.; Schlummer, M.; De Vos, D.E. | ||||
| Title | Catalytic upcycling of PVC waste-derived phthalate esters into safe, hydrogenated plasticizers | Type | A1 Journal article | ||
| Year | 2022 | Publication | Green chemistry : cutting-edge research for a greener sustainable future | Abbreviated Journal | Green Chem |
| Volume | 24 | Issue | 2 | Pages | 754-766 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Recycling of end-of-life polyvinyl chloride (PVC) calls for solutions to deal with the vast amounts of harmful phthalate plasticizers that have historically been incorporated in PVC. Here, we report on the upcycling of such waste-extracted phthalate esters into analogues of the much safer diisononyl 1,2-cyclohexanedicarboxylate plasticizer (DINCH), via a catalytic one-pot (trans)esterification-hydrogenation process. For most of the virgin phthalates, Ru/Al2O3 is a highly effective hydrogenation catalyst, yielding >99% ring-hydrogenated products under mild reaction conditions (0.1 mol% Ru, 80 degrees C, 50 bar H-2). However, applying this reaction to PVC-extracted phthalates proved problematic, (1) as benzyl phthalates are hydrogenolyzed to benzoic acids that inhibit the Ru-catalyst, and (2) because impurities in the plasticizer extract (PVC, sulfur) further retard the hydrogenation. These complications were solved by coupling the hydrogenation to an in situ (trans)esterification with a higher alcohol, and by pretreating the extract with an activated carbon adsorbent. In this way, a real phthalate extract obtained from post-consumer PVC waste was eventually completely (>99%) hydrogenated to phthalate-free, cycloaliphatic plasticizers. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000726865200001 | Publication Date | 2021-11-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9262; 1463-9270 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.8 | Times cited | 8 | Open Access | Not_Open_Access |
| Notes | This project has received funding from the European Union’s Horizon 2020 Research and Innovation Programme under grant agreement no. 821366 (programma acronym: Circular Flooring). D. E. D. V. thanks FWO for project funding (SBO project S001819N Triple Cycle); N. J. and S. B. acknowledge the financial support from FWO and FNRS (EOS 30489208). Finally, the authors also thank S. Smolders for assistance with the TGA-MS experiments and D. Paredaens for his experimental contribution | Approved | Most recent IF: 9.8 | ||
| Call Number | UA @ admin @ c:irua:184746 | Serial | 6958 | ||
| Permanent link to this record | |||||
| Author | Feng, X.; Jena, H.S.; Krishnaraj, C.; Arenas-Esteban, D.; Leus, K.; Wang, G.; Sun, J.; Rüscher, M.; Timoshenko, J.; Roldan Cuenya, B.; Bals, S.; Voort, P.V.D. | ||||
| Title | Creation of Exclusive Artificial Cluster Defects by Selective Metal Removal in the (Zn, Zr) Mixed-Metal UiO-66 | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of The American Chemical Society | Abbreviated Journal | J Am Chem Soc |
| Volume | Issue | Pages | jacs.1c05357 | ||
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The differentiation between missing linker defects and missing cluster defects in MOFs is difficult, thereby limiting the ability to correlate materials properties to a specific type of defects. Herein, we present a novel and easy synthesis strategy for the creation of solely “missing cluster defects” by preparing mixed-metal (Zn, Zr)-UiO-66 followed by a gentle acid wash to remove the Zn nodes. The resulting material has the reo UiO-66 structure, typical for well-defined missing cluster defects. The missing clusters are thoroughly characterized, including low-pressure Ar-sorption, iDPCSTEM at a low dose (1.5 pA), and XANES/EXAFS analysis. We show that the missing cluster UiO-66 has a negligible number of missing linkers. We show the performance of the missing cluster UiO-66 in CO2 sorption and heterogeneous catalysis. |
||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000730569500001 | Publication Date | 2021-12-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.858 | Times cited | 29 | Open Access | OpenAccess |
| Notes | Agentschap Innoveren en Ondernemen, HBC.2019.0110 HBC.2021.0254 ; Universiteit Gent; Fonds Wetenschappelijk Onderzoek, 665501 ; Dalian University of Technology; China Scholarship Council, 201507565009 ; National Natural Science Foundation of China, 22101039 ; H2020 European Research Council, 815128 REALNANO ; sygmaSB | Approved | Most recent IF: 13.858 | ||
| Call Number | EMAT @ emat @c:irua:183951 | Serial | 6833 | ||
| Permanent link to this record | |||||
| Author | Canossa, S.; Ferrari, E.; Sippel, P.; Fischer, J.K.H.; Pfattner, R.; Frison, R.; Masino, M.; Mas-Torrent, M.; Lunkenheimer, P.; Rovira, C.; Girlando, A. | ||||
| Title | Tetramethylbenzidine-TetrafluoroTCNQ (TMB-TCNQF(4)) : a narrow-gap semiconducting salt with room-temperature relaxor ferroelectric behavior | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 125 | Issue | 46 | Pages | 25816-25824 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We present an extension and revision of the spectroscopic and structural data of the mixed-stack charge-transfer (CT) crystal 3,3 ',5,5 '-tetramethylbenzidine-tetrafluorotetracyano-quinodimethane (TMB-TCNQF4), associated with new electric and dielectric measurements. Refinement of synchrotron structural data at low temperature has led to revise the previously reported C2/m structure. The revised structure is P2(1)/m, with two dimerized stacks per unit cell, and is consistent with the low temperature vibrational data. However, polarized Raman data in the low-frequency region also indicate that by increasing temperature above 200 K, the structure presents an increasing degree of disorder, mainly along the stack axis. X-ray diffraction data at room temperature have confirmed that the correct structure is P2(1)/ m -no phase transitions -but did not allow substantiating the presence of disorder. On the other hand, dielectric measurements have evidenced a typical relaxor ferroelectric behavior already at room temperature, with a peak in the real part of dielectric constant epsilon'(T,v) around 200 K and 0.1 Hz. The relaxor behavior is explained in terms of the presence of spin solitons separating domains of opposite polarity that yield to ferroelectric nanodomains. TMB-TCNQF(4) is confirmed to be a narrow-gap band semiconductor (Ea similar to 0.3 eV) with a room-temperature conductivity of similar to 10(-4) Omega(-1) cm(-1). | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos |
000731170500008 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | Open Access | Not_Open_Access | |
| Notes | A.G. thanks Prof. Pascale Foury-Leylekian for very helpful discussions about the crystallographic issues. R.F. thanks Prof. Anthony Linden for his help in the X-ray diffraction data collection. J.K.H.F. and P.L. acknowledge funding from the Deutsche Forschungsgemeinschaft (DFG) via the Transregional Collaborative Research Center TRR80 (Augsburg, Munich). R.P. and M.M.-T. acknowledge support from the Marie Curie Cofund, Beatriu de Pinós Fellowships (Grant nos. AGAUR 2017 BP 00064). This work was also supported by the Spanish Ministry project GENESIS PID2019-111682RBI00, the “Severo Ochoa” Programme for Centers of Excellence in R&D (FUNFUTURE, CEX2019-000917-S), and the Generalitat de Catalunya (2017-SGR-918). The Elettra Synchrotron (CNR Trieste) is acknowledged for granting the beamtime at the single-crystal diffraction beamline XRD1 (Proposal ID 20185483). In Parma, the work has benefited from the equipment and support of the COMP-HUB Initiative, funded by the “Departments of Excellence” program of the | Approved | Most recent IF: 4.536 | ||
| Call Number | UA @ admin @ c:irua:184866 | Serial | 7066 | ||
| Permanent link to this record | |||||