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	Author	Florea, A.; Schram, J.; De Jong, M.; Eliaerts, J.; Van Durme, F.; Kaur, B.; Samyn, N.; De Wael, K.
	Title	Electrochemical strategies for adulterated heroin samples			Type	A1 Journal article
	Year	2019	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	91	Issue	12	Pages	7920-7928
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Electrochemical strategies to selectively detect heroin in street samples without the use of complicated electrode modifications were developed for the first time. For this purpose, heroin, mixing agents (adulterants, cutting agent, and impurities), and their binary mixtures were subjected to square wave voltammetry measurements at bare graphite electrodes at pH 7.0 and pH 12.0, in order to elucidate the unique electrochemical fingerprint of heroin and mixing agents as well as possible interferences or reciprocal influences. Adjusting the pH from pH 7.0 to pH 12.0 allowed a more accurate detection of heroin in the presence of most common mixing agents. Furthermore, the benefit of introducing a preconditioning step prior to running square wave voltammetry on the electrochemical fingerprint enrichment was explored. Mixtures of heroin with other drugs (cocaine, 3,4-methylenedioxymethamphetamine, and morphine) were also tested to explore the possibility of their discrimination and simultaneous detection. The feasibility of the proposed electrochemical strategies was tested on realistic heroin street samples from forensic cases, showing promising results for fast, on-site detection tools of drugs of abuse.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472682000056	Publication Date	2019-05-30
	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	2	Open Access
	Notes	; This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 753223 Narcoreader. The authors also acknowledge IOF (UAntwerp) and Belspo for financial support. ;			Approved	Most recent IF: 6.32
	Call Number	UA @ admin @ c:irua:160061			Serial	5596
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	Author	Morales-Yanez, F.; Trashin, S.; Hermy, M.; Sariego, I.; Polman, K.; Muyldermans, S.; De Wael, K.
	Title	Fast one-step ultrasensitive detection of toxocara canis antigens by a nanobody-based electrochemical magnetosensor			Type	A1 Journal article
	Year	2019	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	91	Issue	18	Pages	11582-11588
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Human toxocariasis (HT) is a cosmopolitan zoonotic disease caused by the migration of the larval stage of the roundworm Toxocara canis. Current HT diagnostic methods do not discriminate between active and past infections. Here, we present a method to quantify Toxocara excretory/secretory antigen, aiming to identify active cases of HT. High specificity is achieved by employing nanobodies (Nbs), single domain antigen binding fragments from camelid heavy chain-only antibodies. High sensitivity is obtained by the design of an electrochemical magnetosensor with an amperometric read-out. Reliable detection of TES antigen at 10 and 30 pg/mL level was demonstrated in phosphate buffered saline and serum, respectively. Moreover, the assay showed no cross-reactivity with other nematode antigens. To our knowledge, this is the most sensitive method to quantify the TES antigen so far. It also has great potential to develop point of care diagnostic systems in other conditions where high sensitivity and specificity are required.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000487156900016	Publication Date	2019-08-20
	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	2	Open Access
	Notes	; This project was funded by the Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO-Flanders, Project G.0189.13N) and BOF UAntwerp. The authors acknowledge Prof. Pierre Dorny (Institute of Tropical Medicine Antwerp) and Dr. Beatrice Nickel (Swiss Institute of Tropical Medicine) for providing the antigens needed for the cross-reactivity experiments. ;			Approved	Most recent IF: 6.32
	Call Number	UA @ admin @ c:irua:163784			Serial	5621
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	Author	Neven, L.; Thiruvottriyur Shanmugam, S.; Rahemi, V.; Trashin, S.; Sleegers, N.; Carrion, E.N.; Gorun, S.M.; De Wael, K.
	Title	Optimized photoelectrochemical detection of essential drugs bearing phenolic groups			Type	A1 Journal article
	Year	2019	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	91	Issue	15	Pages	9962-9969
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The World Health Organization (WHO) model “List of Essential Medicines” includes among indispensable medicines antibacterials and pain and migraine relievers. Monitoring their concentration in the environment, while challenging, is important in the context of antibiotic resistance as well as their production of highly toxic compounds via hydrolysis. Traditional detection methods such as high-performance liquid chromatography (HPLC) or LC combined with tandem mass spectrometry or UV-vis spectroscopy are time-consuming, have a high cost, require skilled operators and are difficult to adapt for field operations. In contrast, (electrochemical) sensors have elicited interest because of their rapid response, high selectivity, and sensitivity as well as potential for on-site detection. Previously, we reported a novel sensor system based on a type II photosensitizer, which combines the advantages of enzymatic sensors (high sensitivity) and photoelectrochemical sensors (easy baseline subtraction). Under red-light illumination, the photosensitizer produces singlet oxygen which oxidizes phenolic compounds present in the sample. The subsequent reduction of the oxidized phenolic compounds at the electrode surface gives rise to a quantifiable photocurrent and leads to the generation of a redox cycle. Herein we report the optimization in terms of pH and applied potential of the photoelectrochemical detection of the hydrolysis product of paracetamol, i.e., 4-aminophenol (4-AP), and two antibacterials, namely, cefadroxil (CFD, beta-lactam antibiotic) and doxycycline (DXC, tetracycline antibiotic). The optimized conditions resulted in a detection limit of 0.2 mu mol L-1 for DXC, but in a 10 times higher sensitivity, 20 nmol L-1, for CFD. An even higher sensitivity, 7 nmol L-1, was noted for 4-AP.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000480499200086	Publication Date	2019-06-25
	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	2	Open Access
	Notes	; FWO and UA-BOF are acknowledged for financial support. The Center for Functional Materials of Seton Hall University is thanked for support (S.M.G. and E.N.C.). Joren Van Loon is thanked for the graphical abstract. This research was supported by the medium scale research infrastructure funding Hercules funding (SEM). ;			Approved	Most recent IF: 6.32
	Call Number	UA @ admin @ c:irua:161831			Serial	5763
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	Author	Pauwels, D.; Geboes, B.; Hereijgers, J.; Choukroun, D.; De Wael, K.; Breugelmans, T.
	Title	The application of an electrochemical microflow reactor for the electrosynthetic aldol reaction of acetone to diacetone alcohol			Type	A1 Journal article
	Year	2017	Publication	Chemical engineering research and design	Abbreviated Journal	Chem Eng Res Des
	Volume	128	Issue		Pages	205-213
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP); Applied Electrochemistry & Catalysis (ELCAT)
	Abstract	The design and application of an electrochemical micro-flow reactor for the aldol reaction of acetone to diacetone alcohol (DAA) is reported. The modular reactor could be readily disassembled and reassembled to change the electrodes, incorporate a membrane and remove possible obstructions. The productivity and efficiency was quantified. Using a platinum deposit as electrocatalyst or an inert glassy carbon electrode as working electrode, the maximum obtainable equilibrium concentration of ±15 m% was reached after a single pass up to a flow rate of 8 ml min−1, yielding 0.57 g min−1 DAA (3.46 mmol cm−3 min−1) at an efficiency of 0.33 g C−1 on platinum and 0.50 g min−1 (3.04 mmol cm−3 min−1) at 1.20 g C−1 on glassy carbon. Note that no optimisation studies have been made in the present paper.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000424736500018	Publication Date	2017-10-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0263-8762	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.538	Times cited	2	Open Access
	Notes	; The authors would like to thank Bert De Mot for assisting with the measurements. Jonas Hereijgers greatly acknowledges the Research Foundation – Flanders (FWO) for support through a Post-Doctoral grant (12Q8817N). ;			Approved	Most recent IF: 2.538
	Call Number	UA @ admin @ c:irua:146943			Serial	5871
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	Author	van Walsem, J.; Roegiers, J.; Modde, B.; Lenaerts, S.; Denys, S.
	Title	Determination of intrinsic kinetic parameters in photocatalytic multi-tube reactors by combining the NTU_m-method with radiation field modelling			Type	A1 Journal article
	Year	2018	Publication	Chemical engineering journal	Abbreviated Journal	Chem Eng J
	Volume	354	Issue	354	Pages	1042-1049
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	In this work, we propose an adapted Number of Transfer Units (NTUm)-method as an effective tool to determine the Langmuir-Hinshelwood kinetic parameters for a photocatalytic multi-tube reactor. The Langmuir-Hinshelwood rate constant kLH and the Langmuir adsorption constant KL were determined from several experiments under different UV-irradiance conditions, resulting in irradiance depending values for kLH. In order to determine a unique, intrinsic empirical constant k0, valid for all irradiation conditions, we coupled the adapted NTUm-method with a radiation field model to predict UV-irradiance distribution inside the reactor. The final set of kinetic parameters were derived using a Generalized Reduced Gradient (GRG) nonlinear solving method in Matlab which minimizes the differences between model and experimental reactor outlet concentrations of acetaldehyde for various photocatalytic experiments under varying operating conditions, including inlet concentration, flow rate and UV-irradiance. An excellent agreement of the intrinsic empirical constant k0, derived from the coupled NTUm-radiation field model and an earlier published CFD approach was found, emphasizing its validity and reliability.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000445413900099	Publication Date	2018-08-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.216	Times cited	2	Open Access
	Notes	; J.V.W. acknowledges the Agentschap Innoveren & Ondernemen for a PhD fellowship. ;			Approved	Most recent IF: 6.216
	Call Number	UA @ admin @ c:irua:154845			Serial	5940
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	Author	Rutten, I.; Daems, D.; Lammertyn, J.
	Title	Boosting biomolecular interactions through DNA origami nano-tailored biosensing interfaces			Type	A1 Journal article
	Year	2020	Publication	Journal Of Materials Chemistry B	Abbreviated Journal	J Mater Chem B
	Volume	8	Issue	16	Pages	3606-3615
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The interaction between a bioreceptor and its target is key in developing sensitive, specific and robust diagnostic devices. Suboptimal interbioreceptor distances and bioreceptor orientation on the sensor surface, resulting from uncontrolled deposition, impede biomolecular interactions and lead to a decreased biosensor performance. In this work, we studied and implemented a 3D DNA origami design, for the first time comprised of assay specifically tailored anchoring points for the nanostructuring of the bioreceptor layer on the surface of disc-shaped microparticles in the continuous microfluidic environment of the innovative EvalutionTM platform. This bioreceptor immobilization strategy resulted in the formation of a less densely packed surface with reduced steric hindrance and favoured upward orientation. This increased bioreceptor accessibility led to a 4-fold enhanced binding kinetics and a 6-fold increase in binding efficiency compared to a directly immobilized non-DNA origami reference system. Moreover, the DNA origami nanotailored biosensing concept outperformed traditional aptamer coupling with respect to limit of detection (11 × improved) and signal-to-noise ratio (2.5 × improved) in an aptamer-based sandwich bioassay. In conclusion, our results highlight the potential of these DNA origami nanotailored surfaces to improve biomolecular interactions at the sensing surface, thereby increasing the overall performance of biosensing devices. The combination of the intrinsic advantages of DNA origami together with a smart design enables bottom-up nanoscale engineering of the sensor surface, leading towards the next generation of improved diagnostic sensing devices.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000548186500032	Publication Date	2020-01-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-750x; 2050-7518	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7	Times cited	2	Open Access
	Notes	; We gratefully acknowledge financial support from Fund for Scientific Research (FWO, FWO-Flanders Doctoral grant Iene Rutten 1S30016N and FWO-Flanders Postdoctoral Fellow Devin Daems 12U1618N). We kindly thank MyCartis for access to their EvalutionTM platform, microparticle supplies and technical support. We would also like to thank Steven De Feyter and Joan Teyssandier (Molecular imaging and Photonics, Department of Chemistry, KU Leuven, Belgium) for providing the AFM facilities and technical support. We thank Peter Vangheluwe (Laboratory of Cellular Transport Systems, Department of Cellular and Molecular Medicine, KU Leuven) for access to their gel imaging system, Typhoon FLA 9000. ;			Approved	Most recent IF: 7; 2020 IF: 4.543
	Call Number	UA @ admin @ c:irua:166104			Serial	6462
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	Author	Mehta, A.N.; Mo, J.; Pourtois, G.; Dabral, A.; Groven, B.; Bender, H.; Favia, P.; Caymax, M.; Vandervorst, W.
	Title	Grain-boundary-induced strain and distortion in epitaxial bilayer MoS₂ lattice			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	124	Issue	11	Pages	6472-6478
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Grain boundaries between 60 degrees rotated and twinned crystals constitute the dominant type of extended line defects in two-dimensional transition metal dichalcogenides (2D MX2) when grown on a single crystalline template through van der Waals epitaxy. The two most common 60 degrees grain boundaries in MX2 layers, i.e., beta- and gamma-boundaries, introduce distinct distortion and strain into the 2D lattice. They impart a localized tensile or compressive strain on the subsequent layer, respectively, due to van der Waals coupling in bilayer MX2 as determined by combining atomic resolution electron microscopy, geometric phase analysis, and density functional theory. Based on these observations, an alternate route to strain engineering through controlling intrinsic van der Waals forces in homobilayer MX2 is proposed. In contrast to the commonly used external means, this approach enables the localized application of strain to tune the electronic properties of the 2D semiconducting channel in ultra-scaled nanoelectronic applications.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000526396000067	Publication Date	2020-02-21
	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	3.7	Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: 3.7; 2020 IF: 4.536
	Call Number	UA @ admin @ c:irua:168625			Serial	6528
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	Author	Dooley, K.A.; Chieli, A.; Romani, A.; Legrand, S.; Miliani, C.; Janssens, K.; Delaney, J.K.
	Title	Molecular fluorescence imaging spectroscopy for mapping low concentrations of red lake pigments : Van Gogh's painting The Olive Orchard			Type	A1 Journal article
	Year	2020	Publication	Angewandte Chemie-International Edition	Abbreviated Journal	Angew Chem Int Edit
	Volume		Issue		Pages
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Vincent van Gogh used fugitive red lake pigments that have faded in some paintings. Mapping their distribution is key to understanding how his paintings have changed with time. While red lake pigments can be identified from microsamples, in situ identification and mapping remain challenging. This paper explores the ability of molecular fluorescence imaging spectroscopy to identify and, more importantly, map residual non-degraded red lakes. The high sensitivity of this method enabled identification of the emission spectra of eosin (tetrabromine fluorescein) lake mixed with lead or zinc white at lower concentrations than elemental X-ray fluorescence (XRF) spectroscopy used on account of bromine. The molecular fluorescence mapping of residual eosin and two carmine red lakes in van Gogh's The Olive Orchard is demonstrated and compared with XRF imaging spectroscopy. The red lakes are consistent with the composition of paint tubes known to have been used by van Gogh.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000512477200001	Publication Date	2020-01-21
	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	16.6	Times cited	2	Open Access
	Notes	; We thank Damon Conover and Roxanne Radpour for help with the fluorescence self-absorption correction, and Ella Hendricks for discussions about van Gogh~s letters and materials. K.J. and S.L. thank the Research Council of the University of Antwerp for financial support (ID grant 25805 to S.L. and GOA project SolarPaint). Also FWO, Brussels provided financial support (grants G056619N and G054719N). The European research project IPERION-CH, funded by the European Commission, H2020-INFRAIA-2014-2015 (Grant agreement n. 654028) is also acknowledged. ;			Approved	Most recent IF: 16.6; 2020 IF: 11.994
	Call Number	UA @ admin @ c:irua:166490			Serial	6563
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	Author	Liu, F.; Meng, J.; Xia, F.; Liu, Z.; Peng, H.; Sun, C.; Xu, L.; Van Tendeloo, G.; Mai, L.; Wu, J.
	Title	Origin of the extra capacity in nitrogen-doped porous carbon nanofibers for high-performance potassium ion batteries			Type	A1 Journal article
	Year	2020	Publication	Journal Of Materials Chemistry A	Abbreviated Journal	J Mater Chem A
	Volume	8	Issue	35	Pages	18079-18086
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	While graphite has limited capacity as an anode material for potassium-ion batteries, nitrogen-doped carbon materials are more promising as extra capacity can usually be produced. However, the mechanism behind the origin of the extra capacity remains largely unclear. Here, the potassium storage mechanisms have been systematically studied in freestanding and porous N-doped carbon nanofibers with an additional similar to 100 mA h g(-1)discharge capacity at 0.1 A g(-1). The extra capacity is generated in the whole voltage window range from 0.01 to 2 V, which corresponds to both surface/interface K-ion absorptions due to the pyridinic N and pyrrolic N induced atomic vacancies and layer-by-layer intercalation due to the effects of graphitic N. As revealed by transmission electron microscopy, the N-doped samples have a clear and enhanced K-intercalation reaction. Theoretical calculations confirmed that the micropores with pyridinic N and pyrrolic N provide extra sites to form bonds with K, resulting in the extra capacity at high voltage. The chemical absorption of K-ions occurring inside the defective graphitic layer will prompt fast diffusion of K-ions and full realization of the intercalation capacity at low voltage. The approach of preparing N-doped carbon-based materials and the mechanism revealed by this work provide directions for the development of advanced materials for efficient energy storage.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000569873400015	Publication Date	2020-08-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.9	Times cited	2	Open Access	OpenAccess
	Notes	; F. Liu and J. S. Meng contributed equally to this work. This work was supported by the National Natural Science Foundation of China (51832004 and 51521001), the National Key Research and Development Program of China (2016YFA0202603), and the Natural Science Foundation of Hubei Province (2019CFA001). The S/TEM work was performed at the Nanostructure Research Center (NRC), which is supported by the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX, 2020III002GX), the State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, and the State Key Laboratory of Silicate Materials for Architectures (all of the laboratories are at Wuhan University of Technology). ;			Approved	Most recent IF: 11.9; 2020 IF: 8.867
	Call Number	UA @ admin @ c:irua:172741			Serial	6573
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	Author	Bae, J.; Cichocka, M.O.; Zhang, Y.; Bacsik, Z.; Bals, S.; Zou, X.; Willhammar, T.; Hong, S.B.
	Title	Phase transformation behavior of a two-dimensional zeolite			Type	A1 Journal article
	Year	2019	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal
	Volume	58	Issue	30	Pages	10230-10235
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Understanding the molecular-level mechanisms of phase transformation in solids is of fundamental interest for functional materials such as zeolites. Two-dimensional (2D) zeolites, when used as shape-selective catalysts, can offer improved access to the catalytically active sites and a shortened diffusion length in comparison with their 3D analogues. However, few materials are known to maintain both their intralayer microporosity and structure during calcination for organic structure-directing agent (SDA) removal. Herein we report that PST-9, a new 2D zeolite which has been synthesized via the multiple inorganic cation approach and fulfills the requirements for true layered zeolites, can be transformed into the small-pore zeolite EU-12 under its crystallization conditions through the single-layer folding process, but not through the traditional dissolution/recrystallization route. We also show that zeolite crystal growth pathway can differ according to the type of organic SDAs employed.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000476452700030	Publication Date	2019-05-22
	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		Times cited	2	Open Access	OpenAccess
	Notes	We acknowledge financial support from National Creative Research Initiative Program (2012R1A3A-2048833) through the National Research Foundation of Korea, the National Research Council of Science & Technology (CRC-14-1-KRICT) grant by the Korea government (MSIP), the Swedish Research Council (2017-04321), and the Knut and Alice Wallenberg Foundation (KAW) through the project grant 3DEM-NATUR (2012.0112). T.W. acknowledges an international postdoc grant from the Swedish Research Council (2014-06948).			Approved	no
	Call Number	UA @ admin @ c:irua:181233			Serial	6878
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	Author	van der Sluijs, M.M.; Salzmann, B.B.V.; Arenas Esteban, D.; Li, C.; Jannis, D.; Brafine, L.C.; Laning, T.D.; Reinders, J.W.C.; Hijmans, N.S.A.; Moes, J.R.; Verbeeck, J.; Bals, S.; Vanmaekelbergh, D.
	Title	Study of the Mechanism and Increasing Crystallinity in the Self-Templated Growth of Ultrathin PbS Nanosheets			Type	A1 Journal article
	Year	2023	Publication	Chemistry of materials	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Colloidal 2D semiconductor nanocrystals, the analogue of solid-state quantum wells, have attracted strong interest in material science and physics. Molar quantities of suspended quantum objects with spectrally pure absorption and emission can be synthesized. For the visible region, CdSe nanoplatelets with atomically precise thickness and tailorable emission have been (almost) perfected. For the near-infrared region, PbS nanosheets (NSs) hold strong promise, but the photoluminescence quantum yield is low and many questions on the crystallinity, atomic structure, intriguing rectangular shape, and formation mechanism remain to be answered. Here, we report on a detailed investigation of the PbS NSs prepared with a lead thiocyanate single source precursor. Atomically resolved HAADF-STEM imaging reveals the presence of defects and small cubic domains in the deformed orthorhombic PbS crystal lattice. Moreover, variations in thickness are observed in the NSs, but only in steps of 2 PbS monolayers. To study the reaction mechanism, a synthesis at a lower temperature allowed for the study of reaction intermediates. Specifically, we studied the evolution of pseudo-crystalline templates towards mature, crystalline PbS NSs. We propose a self-induced templating mechanism based on an oleylamine-lead-thiocyanate (OLAM-Pb-SCN) complex with two Pb-SCN units as a building block; the interactions between the long-chain ligands regulate the crystal structure and possibly the lateral dimensions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000959572100001	Publication Date	2023-03-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.6	Times cited	2	Open Access	OpenAccess
	Notes	H2020 Research Infrastructures, 731019 ; H2020 European Research Council, 692691 815128 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 715.016.002 ;			Approved	Most recent IF: 8.6; 2023 IF: 9.466
	Call Number	EMAT @ emat @c:irua:195894			Serial	7255
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	Author	Kavak, S.; Kadu, A.A.; Claes, N.; Sánchez-Iglesias, A.; Liz-Marzán, L.M.; Batenburg, K.J.; Bals, S.
	Title	Quantitative 3D Investigation of Nanoparticle Assemblies by Volumetric Segmentation of Electron Tomography Data Sets			Type	A1 Journal article
	Year	2023	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal
	Volume	127	Issue	20	Pages	9725-9734
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Morphological characterization of nanoparticle assemblies and hybrid nanomaterials is critical in determining their structure-property relationships as well as in the development of structures with desired properties. Electron tomography has become a widely utilized technique for the three-dimensional characterization of nanoparticle assemblies. However, the extraction of quantitative morphological parameters from the reconstructed volume can be a complex and labor-intensive task. In this study, we aim to overcome this challenge by automating the volumetric segmentation process applied to three-dimensional reconstructions of nanoparticle assemblies. The key to enabling automated characterization is to assess the performance of different volumetric segmentation methods in accurately extracting predefined quantitative descriptors for morphological characterization. In our methodology, we compare the quantitative descriptors obtained through manual segmentation with those obtained through automated segmentation methods, to evaluate their accuracy and effectiveness. To show generality, our study focuses on the characterization of assemblies of CdSe/CdS quantum dots, gold nanospheres and CdSe/CdS encapsulated in polymeric micelles, and silica-coated gold nanorods decorated with both CdSe/CdS or PbS quantum dots. We use two unsupervised segmentation algorithms: the watershed transform and the spherical Hough transform. Our results demonstrate that the choice of automated segmentation method is crucial for accurately extracting the predefined quantitative descriptors. Specifically, the spherical Hough transform exhibits superior performance in accurately extracting quantitative descriptors, such as particle size and interparticle distance, thereby allowing for an objective, efficient, and reliable volumetric segmentation of complex nanoparticle assemblies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000991752700001	Publication Date	2023-05-25
	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	3.7	Times cited	2	Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, 1181122N ; Horizon 2020 Framework Programme, 861950 ; H2020 European Research Council, 815128 ;			Approved	Most recent IF: 3.7; 2023 IF: 4.536
	Call Number	EMAT @ emat @c:irua:196971			Serial	8793
Permanent link to this record



	Author	Filez, M.; Feng, J.-Y.; Minjauw, M.M.; Solano, E.; Poonkottil, N.; Van Daele, M.; Ramachandran, R.K.; Li, C.; Bals, S.; Poelman, H.; Detavernier, C.; Dendooven, J.; Filez, M.; Minjauw, M.; Solano, E.; Poonkottil, N.; Li, C.; Bals, S.; Dendooven, J.
	Title	Shuffling atomic layer deposition gas sequences to modulate bimetallic thin films and nanoparticle properties			Type	A1 Journal article
	Year	2022	Publication	Chemistry of materials	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Atomic layer deposition (ALD) typically employs metal precursors and co-reactant pulses to deposit thin films in a layer-by-layer fashion. While conventional ABAB-type ALD sequences implement only two functionalities, namely, a metal source and ligand exchange agent, additional functionalities have emerged, including etching and reduction agents. Herein, we construct gas-phase sequences-coined as ALD+-with complex-ities reaching beyond the classic ABAB-type ALD by freely combining multiple functionalities within irregular pulse schemes, e.g., ABCADC. The possibilities of such combinations are explored as a smart strategy to tailor bimetallic thin films and nanoparticle (NP) properties. By doing so, we demonstrate that bimetallic thin films can be tailored with target thickness and through the full compositional range, while the morphology can be flexibly modulated from thin films to NPs by shuI 1ing the pulse sequence. These complex pulse schemes are expected to be broadly applicable but are here explored for Pd-Ru bimetallic thin films and NPs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000823205700001	Publication Date	2022-06-29
	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
	Impact Factor		Times cited	2	Open Access	OpenAccess
	Notes	This research was funded by the Research Foundation, Flanders (FWO) , and the Special Research Fund BOF of Ghent University (GOA 01G01019) . M.F. and M.M.M. acknowledge the FWO for a postdoctoral research fellowship (1280621N) . N.P. acknowledges the European Union's Horizon 2020 research and innovation program under the Marie Skiodowska-Curie grant agreement no. 765378. For the GISAXS measurements, the author s received funding from the European Community's Transnational Access Program CALIPSOplus. E.S. acknowledges the Spanish project RTI2018-093996-B-C32 MICINN/FEDER funds. Air Liquide is acknowledged for supporting this research. The authors acknowledge SOLEIL for the provision of synchrotron radiation facilities and would like to thank Dr. Alessandro Coati for assistance in using beamline SiXS. The GIWAXS experiments were performed at NCD-SWEET beamline at ALBA Synchrotron with the collaboration of ALBA staff .			Approved	no
	Call Number	UA @ admin @ c:irua:189541			Serial	8928
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	Author	Manzaneda-Gonzalez, V.; Jenkinson, K.; Pena-Rodriguez, O.; Borrell-Grueiro, O.; Trivino-Sanchez, S.; Banares, L.; Junquera, E.; Espinosa, A.; Gonzalez-Rubio, G.; Bals, S.; Guerrero-Martinez, A.
	Title	From multi- to single-hollow trimetallic nanocrystals by ultrafast heating			Type	A1 Journal article
	Year	2023	Publication	Chemistry of materials	Abbreviated Journal
	Volume	35	Issue	22	Pages	9603-9612
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Metal nanocrystals (NCs) display unique physicochemical features that are highly dependent on nanoparticle dimensions, anisotropy, structure, and composition. The development of synthesis methodologies that allow us to tune such parameters finely emerges as crucial for the application of metal NCs in catalysis, optical materials, or biomedicine. Here, we describe a synthetic methodology to fabricate hollow multimetallic heterostructures using a combination of seed-mediated growth routes and femtosecond-pulsed laser irradiation. The envisaged methodology relies on the coreduction of Ag and Pd ions on gold nanorods (Au NRs) to form Au@PdAg core-shell nanostructures containing small cavities at the Au-PdAg interface. The excitation of Au@PdAg NRs with low fluence femtosecond pulses was employed to induce the coalescence and growth of large cavities, forming multihollow anisotropic Au@PdAg nanostructures. Moreover, single-hollow alloy AuPdAg could be achieved in high yield by increasing the irradiation energy. Advanced electron microscopy techniques, energy-dispersive X-ray spectroscopy (EDX) tomography, X-ray absorption near-edge structure (XANES) spectroscopy, and finite differences in the time domain (FDTD) simulations allowed us to characterize the morphology, structure, and elemental distribution of the irradiated NCs in detail. The ability of the reported synthesis route to fabricate multimetallic NCs with unprecedented hollow nanostructures offers attractive prospects for the fabrication of tailored high-entropy alloy nanoparticles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001110623500001	Publication Date	2023-11-06
	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	8.6	Times cited	2	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 8.6; 2023 IF: 9.466
	Call Number	UA @ admin @ c:irua:202144			Serial	9040
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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.;
	Title	{110}-Layered B-cation ordering in the anion-deficient perovskite Pb_2.4Ba_2.6Fe₂Sc₂TiO₁₃ with the crystallographic shear structure			Type	A1 Journal article
	Year	2015	Publication	Journal of the Chemical Society : Dalton transactions	Abbreviated Journal	Dalton T
	Volume	44	Issue	44	Pages	10753-10762
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000355701000026	Publication Date	2015-01-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	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
	Notes				Approved	Most recent IF: 4.029; 2015 IF: 4.197
	Call Number	c:irua:127001			Serial	22
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	Author	van Cleempoel, A.; Gijbels, R.; van den Heuvel, H.; Claeys, M.
	Title	Analysis of C60 and C70 oxides by HPLC and low- and high-energy collision-induced dissocation tandem mass spectrometry			Type	P1 Proceeding
	Year	1997	Publication	Proceedings Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, 191th Meeting of the Electrochemical Society, Montreal, Canada, 4-9 May 1997	Abbreviated Journal
	Volume	4	Issue		Pages	783-800
	Keywords	P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	A1997BJ44R00081	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	1	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:19150			Serial	99
Permanent link to this record



	Author	Leadley, D.R.; Nicholas, R.J.; Singleton, J.; Xu, W.; Peeters, F.M.; Devreese, J.T.; van Bockstal, L.; Herlach, F.; Perenboom, J.A.A.J.; Harris, J.J.; Foxon, C.T.
	Title	Disappearance of magnetophonon resonance at high magnetic fields in GaAs-GaAlAs heterojunctions			Type	A1 Journal article
	Year	1994	Publication	Surface science : a journal devoted to the physics and chemistry of interfaces	Abbreviated Journal	Surf Sci
	Volume	305	Issue		Pages	327-331
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	A1994ND67400061	Publication Date	2002-10-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-6028;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.925	Times cited	1	Open Access
	Notes				Approved
	Call Number	UA @ lucian @ c:irua:9280			Serial	728
Permanent link to this record



	Author	Thomé, T.; Colaux, J.L.; Colomer, J.-F.; Bertoni, G.; Terwagne, G.
	Title	Formation of carbon nitride nanospheres by ion implantation			Type	A1 Journal article
	Year	2007	Publication	Materials chemistry and physics	Abbreviated Journal	Mater Chem Phys
	Volume	103	Issue	2-3	Pages	290-294
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Carbon nitride nanospheres have been synthesized into copper by simultaneous high fluence (10(18) at. cm(-2)) implantations of C-12 and N-15 ions. The composition of the implanted region has been measured using C-12(d,p(0))C-13 and N-15(d,alpha(0))C-13 nuclear reactions induced by a 1.05 MeV deuteron beam. The C-12 and N-15 depth profiles are very close and the retained doses into copper are relatively high, which indicates that carbon and nitrogen diffusion processes are likely limited during implantation. High resolution transmission electron microscopy (HRTEM) observations and electron diffraction (ED) analyses have been carried out to determine the structure of the nanospheres formed during implantation. Some consist in small hollow amorphous nanocapsules with sizes ranging from 30 to 100 nm. Large gas bubbles with diameters up to 300 mn have also been observed in the copper matrix. Electron energy-loss spectroscopy (EELS) measurements performed on the small nanocapsules indicate that their shells are composed of carbon and nitrogen. (c) 2007 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000247715300016	Publication Date	2007-02-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0254-0584;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.084	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 2.084; 2007 IF: 1.871
	Call Number	UA @ lucian @ c:irua:102670			Serial	1258
Permanent link to this record



	Author	Lamoen, D.; March, N.H.
	Title	Gradient expansion and beyond for stress tensor and tangential pressure deficit through a planar liquid-vapour interface			Type	A1 Journal article
	Year	2000	Publication	Physics And Chemistry Of Liquids	Abbreviated Journal	Phys Chem Liq
	Volume	38	Issue		Pages	495-504
	Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000087986300011	Publication Date	2007-07-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9104;1029-0451;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.145	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 1.145; 2000 IF: 0.267
	Call Number	UA @ lucian @ c:irua:27831			Serial	1362
Permanent link to this record



	Author	Volkov, V.V.; Van Tendeloo, G.; van Landuyt, J.; Amelinckx, S.; Busheva, E.E.; Shabunina, G.G.; Aminov, T.G.; Novotortsev, V.M.
	Title	HREM image analysis up to structure determination of SbCrSe₃: a new 1D ferromagnet			Type	A1 Journal article
	Year	1997	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	132	Issue		Pages	257-266
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	A1997YE01700005	Publication Date	0000-00-00
	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	1	Open Access
	Notes				Approved	Most recent IF: 2.299; 1997 IF: 1.486
	Call Number	UA @ lucian @ c:irua:21421			Serial	1500
Permanent link to this record



	Author	Lebedev, O.I.; Caignaert, V.; Raveau, B.; Pop, N.; Gozzo, F.; Van Tendeloo, G.; Pralong, V.
	Title	HRTEM and neutron diffraction study of Li_xMo₅O₁₇ : from the ribbon (x=5) structure to the rock salt (x=12) structure			Type	A1 Journal article
	Year	2011	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	184	Issue	4	Pages	790-796
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Structure determination of the fully intercalated phase Li12Mo5O17 and of the deintercalated oxide Li5Mo5O17 has been carried out by electron microscopy and neutron powder diffraction. The reversible topotactic transformation between the ordered rock salt structure of the former and the ribbon structure of the latter (closely related to that of Li4Mo5O17) is explained on the following basis: both structures can be described as strips built up as an assembly of infinite ribbons of MoO6 octahedra that are five octahedra thick, and that differ by slight displacements of the octahedral ribbons. We show that the electrochemical behavior of the LixMo5O17 system is based on two sorts of Li+ sites; those that are located within the strips between the ribbons, and those that are located at the border of the strips. The high rate of Li intercalation in this oxide and its reversibility are discussed in terms of its peculiar structure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000289597100010	Publication Date	2011-02-12
	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	1	Open Access
	Notes	Esteem 026019			Approved	Most recent IF: 2.299; 2011 IF: 2.159
	Call Number	UA @ lucian @ c:irua:88646			Serial	1515
Permanent link to this record



	Author	Blom, F.A.P.; Peeters, F.M.; van de Zanden, K.; van Hove, M.
	Title	Magneto-oscillations of the gate current in a laterally modulated two-dimensional electron gas			Type	A1 Journal article
	Year	1996	Publication	Surface science : a journal devoted to the physics and chemistry of interfaces	Abbreviated Journal	Surf Sci
	Volume	361/362	Issue		Pages	851-854
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	A1996UZ03300202	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-6028;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.925	Times cited	1	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:15812			Serial	1905
Permanent link to this record



	Author	Nikolaev, A.V.; Michel, K.H.
	Title	Many electron- and hole terms of molecular ions C₆₀^n\pm			Type	A1 Journal article
	Year	2003	Publication	Coupling In Chemistry And Physics	Abbreviated Journal	Adv Quantum Chem
	Volume	44	Issue		Pages	305-312
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000188940800019	Publication Date	2004-05-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0065-3276;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.196	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 1.196; 2003 IF: 0.375
	Call Number	UA @ lucian @ c:irua:104131			Serial	1942
Permanent link to this record



	Author	Nikolaev, A.V.; Verberck, B.; Ionova, G.V.
	Title	Molecular interaction energies and optimal configuration of a cubane dimer			Type	A1 Journal article
	Year	2010	Publication	International journal of quantum chemistry	Abbreviated Journal	Int J Quantum Chem
	Volume	110	Issue	5	Pages	1063-1069
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We have studied the dependence of the binding energy of a cubane dimer on the mutual orientation of and the distance between the composing monomers employing the second-order Møller-Plesset perturbation scheme (MP2) with the cc-pVDZ molecular basis set. We have found that the MP2 contribution from the molecular correlations is responsible for the bound state of the cubane dimer, whereas the Hartree-Fock contribution remains anti-bonding at all intermolecular distances. Starting with two molecules in the standard orientation and centers of mass at (0,0,0) and (0,0,d), respectively, the maximal binding energy is found at d = 5.125 Å and one of the monomers rotated by 45° about the z-axis. This configuration implies that the hydrogen atoms belonging to different monomers tend to repel each other. The results are in agreement with experimental data on the optimal packing of cubane molecules in the solid state.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000274720000011	Publication Date	2009-04-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-7608;1097-461X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.92	Times cited	1	Open Access
	Notes	; ;			Approved	Most recent IF: 2.92; 2010 IF: 1.302
	Call Number	UA @ lucian @ c:irua:81944			Serial	2179
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	Author	Abakumov, A.M.; Erni, R.; Tsirlin, A.A.
	Title	Reply to Comment on “Frustrated octahedral tilting distortion in the incommensurately modulated Li_3xNd_2/3-xTiO₃ perovskites”			Type	Editorial
	Year	2014	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	26	Issue	2	Pages	1288
	Keywords	Editorial; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000330543600051	Publication Date	2014-01-03
	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	1	Open Access
	Notes				Approved	Most recent IF: 9.466; 2014 IF: 8.354
	Call Number	UA @ lucian @ c:irua:115730			Serial	2874
Permanent link to this record



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



	Author	Kalyuzhnaya, A.S.; Abakumov, A.M.; Rozova, M.G.; d' Hondt, H.; Hadermann, J.; Antipov, E.V.
	Title	Synthesis and crystal structure of the new complex oxide Ca₇Mn_2.14Ga_5.86O_17.93			Type	A1 Journal article
	Year	2010	Publication	Russian chemical bulletin	Abbreviated Journal	Russ Chem B+
	Volume	59	Issue	4	Pages	706-711
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The complex oxide Ca7Mn2.14Ga5.86O17.93 was synthesized by the solid-state reaction in a sealed evacuated quartz tube at 1000 °C. Its crystal structure was determined by electron diffraction and X-ray powder diffraction. The structure can be represented as a tetrahedral framework, viz., the polyanion [(Mn0.285Ga0.715)15O29.86]19- stabilized by the incorporated cation [Ca14GaO6]19+. The polycation consists of the GaO6 octahedra surrounded by the Ca atoms, which are arranged to form a cube capped at all places. The tetrahedral framework is partially disordered due to the presence of tetrahedra with two possible orientations in the positions (0, 0, 0) and (x, x, x) with x ≈ 0.15 and 0.17. The relationship between the Ca7Mn2.14Ga5.86O17.93 structures and related ordered phases with the symmetry F23, as well as the influence of the oxygen content on the ordering in the tetrahedral framework, are discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000283302000006	Publication Date	2010-10-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1066-5285;1573-9171;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	0.529	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 0.529; 2010 IF: 0.629
	Call Number	UA @ lucian @ c:irua:85675			Serial	3427
Permanent link to this record



	Author	Kopnin, E.M.; Belik, A.A.; Shpanchenko, R.V.; Antipov, E.V.; Izumi, F.; Takayama-Muromachi, E.; Hadermann, J.
	Title	Synthesis, crystal structure, and magnetic properties of new layered hexagonal perovskite Ba₈Ta₄Ru_8/3Co_2/3O₂₄			Type	A1 Journal article
	Year	2004	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	177	Issue		Pages	3499-3504
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000224465500035	Publication Date	2004-08-13
	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	1	Open Access
	Notes	reprint; IUAP V-1			Approved	Most recent IF: 2.299; 2004 IF: 1.815
	Call Number	UA @ lucian @ c:irua:49462			Serial	3448
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	Author	Kovba, M.L.; Skolis, Y.Y.; Abakumov, A.M.; Hadermann, J.; Sukhushina, I.S.
	Title	The synthesis and thermodynamic properties of strontium fluoromanganite Sr_2.5Mn₆O_12.5-\deltaF₂			Type	A1 Journal article
	Year	2010	Publication	Russian journal of physical chemistry A	Abbreviated Journal	Russ J Phys Chem A+
	Volume	84	Issue	12	Pages	2033-2038
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The existence of the [SrF(0.8)O(0.1)](2.5)[Mn(6)O(12)] = Sr(2.5)Mn(6)O(12.5 – delta)F(2) compound was established in the SrO-Mn(2)O(3)-SrF(2) system at 900A degrees C and p(O(2)) = 1 atm. The crystal structure of strontium fluoromanganite was determined from the X-ray powder diffraction data, electron diffraction, and high-resolution electron microscopy. It can be described in the monoclynic system with four Miller hklm indices: hklm: H = h a* + k b* + l c (1) () + m q (1), q (1), q (1) = c (2) () = gamma c (1) (*) , gamma a parts per thousand 0.632, a a parts per thousand a a parts per thousand 9.72 , b a parts per thousand 9.55 , c (1) a parts per thousand 2.84 , c (2) a parts per thousand 4.49 , monoclinic angle gamma a parts per thousand 95.6A degrees. The electromotive force method with a solid fluorine ion electrolyte was used to refine the composition of fluoromanganite and determine the thermodynamic functions of its formation from phases neighboring in the phase diagram (SrMn(3)O(6), Mn(2)O(3), SrF(2), and oxygen), Delta GA degrees, kJ/mol = -(111.7 +/- 1.9) + (89.5 +/- 1.5) x 10(-3) T.
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	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000284775000004	Publication Date	2011-02-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0036-0244;1531-863X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	0.581	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 0.581; 2010 IF: 0.503
	Call Number	UA @ lucian @ c:irua:99190			Serial	3601
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	Author	Fedotov, S.S.; Kuzovchikov, S.M.; Khasanova, N.R.; Drozhzhin, O.A.; Filimonov, D.S.; Karakulina, O.M.; Hadermann, J.; Abakumov, A.M.; Antipov, E.V.
	Title	Synthesis, structure and electrochemical properties of LiNaCo0.5Fe0.5PO4F fluoride-phosphate			Type	A1 Journal article
	Year	2016	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	242	Issue	242	Pages	70-77
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	LiNaCo 0.5 Fe 0.5 PO 4 F fluoride-phosphate was synthesized via conventional solid-state and novel freeze-drying routes. The crystal structure was refined based on neutron powder diffraction (NPD) data and validated by electron diffraction (ED) and high-resolution transmission electron microscopy (HRTEM). The alkali ions are ordered in LiNaCo 0.5 Fe 0.5 PO 4 F and the transition metals jointly occupy the same crystallographic sites. The oxidation state and oxygen coordination environment of the Fe atoms were verified by 57 Fe Mössbauer spectroscopy. Electrochemical tests of the LiNaCo 0.5 Fe 0.5 PO 4 F cathode material demonstrated a reversible activity of the Fe 3+ /Fe 2+ redox couple at the electrode potential near 3.4 V and minor activity of the Co 3+ /Co 2+ redox couple over 5 V vs Li/Li + . The material exhibits a good capacity retention in the 2.4÷4.6 V vs Li/Li + potential range with the delivered discharge capacity of more than 82% (theo.) regarding Fe 3+ /Fe 2+ .
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000383304900010	Publication Date	2016-02-27
	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	1	Open Access
	Notes	The authors kindly thank Dr. O. A. Shlyakhtin for the assistance in the freeze-drying synthesis. We are grateful to the Laboratory for Neutron Scattering and Imaging (NLS) at the Paul Scherrer Institut (Villigen, Switzerland) for granting beam time at the HRPT diffractometer and to Dr. D. V. Sheptyakov for the technical support during the experiment. The work was partly supported by Russian Foundation for Basic Research (RFBR grant 13-03-00495a, 14-29-04064 ofim, 16-33-01131 mola), Skoltech Center for Electrochemical Energy Storage and Moscow State University Development Program up to 2020. J. Hadermann, O.M. Karakulina and A.M. Abakumov acknowledge support from FWO under grant G040116N.			Approved	Most recent IF: 2.299
	Call Number	c:irua:133776			Serial	4075
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