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	Author	Khalilov, U.; Yusupov, M.; Eshonqulov, Gb.; Neyts, Ec.; Berdiyorov, Gr.
	Title	Atomic level mechanisms of graphene healing by methane-based plasma radicals			Type	A1 Journal article
	Year	2023	Publication	FlatChem	Abbreviated Journal	FlatChem
	Volume	39	Issue		Pages	100506
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000990342500001	Publication Date	2023-04-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2452-2627	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	6.2	Times cited		Open Access	OpenAccess
	Notes	U.K., M.Y. and G.B.E. acknowledge the support of the Agency for Innovative Development of the Republic of Uzbekistan (Grant numbers F-FA-2021-512 and FZ-2020092435). The computational resources and services used in this work were partially provided by the HPC core facility CalcUA of the Universiteit Antwerpen and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government.			Approved	Most recent IF: 6.2; 2023 IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:197442			Serial	8813
Permanent link to this record



	Author	Khan, S.U.; Matshitse, R.; Borah, R.; Nemakal, M.; Moiseeva, E.O.; Dubinina, T.V.; Nyokong, T.; Verbruggen, S.W.; De Wael, K.
	Title	Coupling of phthalocyanines with plasmonic gold nanoparticles by click chemistry for an enhanced singlet oxygen based photoelectrochemical sensing			Type	A1 Journal article
	Year	2024	Publication	ChemElectroChem	Abbreviated Journal
	Volume		Issue		Pages	1-11
	Keywords	A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab); Antwerp engineering, PhotoElectroChemistry & Sensing (A-PECS)
	Abstract	Coupling photosensitizers (PSs) with plasmonic nanoparticles increases the photocatalytic activity of PSs as the localized surface plasmon resonance (LSPR) of plasmonic nanoparticles leads to extreme concentration of light in their vicinity known as the near-field enhancement effect. To realize this in a colloidal phase, efficient conjugation of the PS molecules with the plasmonic nanoparticle surface is critical. In this work, we demonstrate the coupling of phthalocyanine (Pc) molecules with gold nanoparticles (AuNPs) in the colloidal phase via click chemistry. This conjugated Pc-AuNPs colloidal system is shown to enhance the photocatalytic singlet oxygen (1O2) production over non-conjugated Pcs and hence improve the photoelectrochemical detection of phenols. The plasmonic enhancement of the 1O2 generation by Pcs was clearly elucidated by complementary experimental and computational classical electromagnetic models. The dependence of plasmonic enhancement on the spectral position of the excitation laser wavelength and the absorbance of the Pc molecules with respect to the wavelength specific near-field enhancement is clearly demonstrated. A high similar to 8 times enhancement is obtained with green laser (532 nm) at the LSPR due to the maximum near-field enhancement at the resonance wavelength. Zinc phthalocyanine is covalently linked to plasmonic AuNPs via click chemistry to investigate the synergistic effect that boosts the overall activity toward the detection of HQ under visible light illumination. The 1O2 quantum yield of ZnPc improved significantly after conjugating with AuNPs, resulting in enhanced photoelectrochemical activity. image
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001214481000001	Publication Date	2024-05-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2196-0216	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4	Times cited		Open Access
	Notes				Approved	Most recent IF: 4; 2024 IF: 4.136
	Call Number	UA @ admin @ c:irua:205962			Serial	9142
Permanent link to this record



	Author	Khan, S.U.; Trashin, S.; Beltran, V.; Korostei, Y.S.; Pelmus, M.; Gorun, S.M.; Dubinina, T., V.; Verbruggen, S.W.; De Wael, K.
	Title	Photoelectrochemical behavior of phthalocyanine-sensitized TiO₂ in the presence of electron-shuttling mediators			Type	A1 Journal article
	Year	2022	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	94	Issue	37	Pages	12723-12731
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	Dye-sensitized TiO(2 )has found many applications for dye sensitized solar cells (DSSC), solar-to-chemical energy conversion, water/air purification systems, and (electro)chemical sensors. We report an electrochemical system for testing dye-sensitized materials that can be utilized in photoelectrochemical (PEC) sensors and energy conversion. Unlike related systems, the reported system does not require a direct electron transfer from semiconductors to electrodes. Rather, it relies on electron shuttling by redox mediators. A range of model photocatalytic materials were prepared using three different TiO2 materials (P25, P90, and PC500) and three sterically hindered phthalocyanines (Pcs) with electron-rich tert-butyl substituents (t-Bu4PcZn, t-Bu4PcAlCl, and t-Bu4PcH2). The materials were compared with previously developed TiO(2 )modified by electron-deficient, also sterically hindered fluorinated phthalocyanine F64PcZn, a singlet oxygen (O-1(2)) producer, as well as its metal-free derivative, F64PcH2. The PEC activity depended on the redox mediator, as well as the type of TiO2 and Pc. By comparing the responses of one-electron shuttles, such as K4Fe(CN)(4), and O-1(2)-reactive electron shuttles, such as phenol, it is possible to reveal the action mechanism of the supported photosensitizers, while the overall activity can be assessed using hydroquinone. t-Bu4PcAlCl showed significantly lower blank responses and higher specific responses toward chlorophenols compared to t-Bu4PcZn due to the electron-withdrawing effect of the Al3+ metal center. The combination of reactivity insights and the need for only microgram amounts of sensing materials renders the reported system advantageous for practical applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000855284300001	Publication Date	2022-09-12
	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	7.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 7.4
	Call Number	UA @ admin @ c:irua:190602			Serial	7190
Permanent link to this record



	Author	Khan, S.U.; Trashin, S.A.; Korostei, Y.S.; Dubinina, T.V.; Tomilova, L.G.; Verbruggen, S.W.; De Wael, K.
	Title	Photoelectrochemistry for measuring the photocatalytic activity of soluble photosensitizers			Type	A1 Journal article
	Year	2020	Publication	ChemPhotoChem	Abbreviated Journal
	Volume	4	Issue	4	Pages	300-306
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	We introduce a rapid method to test the photocatalytic activity of singlet‐oxygen‐producing photosensitizers using a batch cell, a LED laser and a conventional potentiostat. The strategy is based on coupling of photo‐oxidation of hydroquinone and simultaneous electrochemical reduction of its oxidized form at a carbon electrode in an organic solvent (methanol). This scheme gives an immediate response and avoids complications related to long‐term experiments such as oxidative photo‐degradation of photosensitizers and singlet oxygen traps by reactive oxygen species (ROS). Among the tested compounds, a fluoro‐substituted subphthalocyanine showed the highest photocurrent and singlet oxygen quantum yield (ΦΔ) in comparison to phenoxy‐ and tert‐butyl‐substituted analogues, whereas the lowest photocurrents and yields were observed for aggregated and dimeric phthalocyanine complexes. The method is useful for fast screening of the photosensitizing activity and represents the first example of one‐pot coupling of electrochemical and photocatalytic reactions in organic media.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000520100400001	Publication Date	2020-01-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2367-0932	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	1	Open Access
	Notes	; We gratefully acknowledge the financial support by ERA.Net RUS Plus Plasmon Electrolight project (No. 18-53-76006 ERA) and RSF 17-13-01197. ;			Approved	Most recent IF: 3.7; 2020 IF: NA
	Call Number	UA @ admin @ c:irua:165912			Serial	5771
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	Author	Khasanova, N.R.; Van Tendeloo, G.; Lebedev, O.I.; Amelinckx, S.; Grippa, A.Y.; Abakumov, A.M.; Istomin, S.Y.; D'yachenko, O.G.; Antipov, E.V.
	Title	A new structure type of the ternary sulfide Eu_1.3Nb_1.9S₅			Type	A1 Journal article
	Year	2002	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	164	Issue	2	Pages	345-353
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000174848000020	Publication Date	2002-10-06
	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	2	Open Access
	Notes				Approved	Most recent IF: 2.299; 2002 IF: 1.671
	Call Number	UA @ lucian @ c:irua:54714			Serial	2334
Permanent link to this record



	Author	Kim, E.; Spooren, J.; Broos, K.; Nielsen, P.; Horckmans, L.; Vrancken, K.C.; Quaghebeur, M.
	Title	New method for selective Cr recovery from stainless steel slag by NaOCl assisted alkaline leaching and consecutive BaCrO₄ precipitation			Type	A1 Journal article
	Year	2016	Publication	Chemical engineering journal	Abbreviated Journal
	Volume	295	Issue		Pages	542-551
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	A new hydrometallurgical method was investigated for selective leaching of chromium from stainless steel slag (SS slag) consisting of temperature controlled extraction with NaOH in the presence of NaOCl, followed by water leaching. After parameter optimization of the NaOCl-NaOH extraction step, a selective Cr leaching of 68% was reached, while dissolution of matrix materials was low (Al 0.3%, Ca 2.0%, Si 0.4%). The optimum conditions for the investigated system are: 105 degrees C, 6 h, SS slag particle size <63 mu m, mass ratio of NaOH to SS slag 0.13, and 3.3 mmol NaOCl to 1 g SS slag. The described oxidative alkaline leaching process by hypochlorite enables selective recovery of Cr at a significantly lower temperature and required amount of alkaline agent than molten salt or alkaline roasting processes. BaCrO4 was precipitated to purify and concentrate Cr from the leachate in which also minor amounts of Mn and V were present. This method allowed for a 99.9% Cr recovery rate. The obtained leaching residue shows no alterations of the SS slag's mineralogy with respect to untreated material. Therefore, a known carbonation treatment of the slag can be applied to prepare novel construction materials with a lowered Cr content. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000375507300059	Publication Date	2016-03-22
	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		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:133632			Serial	8302
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	Author	King, G.; Abakumov, A.M.; Hadermann, J.; Alekseeva, A.M.; Rozova, M.G.; Perkisas, T.; Woodward, P.M.; Van Tendeloo, G.; Antipov, E.V.
	Title	Crystal structure and phase transitions in Sr₃WO₆			Type	A1 Journal article
	Year	2010	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	49	Issue	13	Pages	6058-6065
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The crystal structures of the beta and gamma polymorphs of Sr3WO6 and the gamma <->beta phase transition have been investigated using electron diffraction, synchrotron X-ray powder diffraction, and neutron powder diffraction. The gamma-Sr3WO6 polymorph is stable above T-c approximate to 470 K and adopts a monoclinically distorted double perovskite A(2)BB'O-6= Sr2SrWO6 structure (space group Cc, a = 10.2363(1)angstrom, b= 17.9007(1)angstrom, c= 11.9717(1)angstrom, beta=125.585(1)degrees at T= 1373 K, Z=12, corresponding to a = a(p)+1/2b(p) – 1/2c(p), b =3/2b(p) + 3/2c(p), c =-b(p) + c(p), a(p),b(p), c(p), lattice vectors of the parent Fm (3) over barm double perovskite structure). Upon cooling it undergoes a continuous phase transition into the triclinically distorted beta-Sr3WO6 phase (space group Cl, a = 10.09497(3)angstrom, b = 17.64748(5)angstrom, c = 11.81400(3)angstrom, alpha = 89.5470(2)degrees, beta= 125.4529(2)degrees, gamma =90.2889(2)degrees at T= 300 K). Both crystal structures of Sr3WO6 belong to a family of double perovskites with broken corner sharing connectivity of the octahedral framework. A remarkable feature of the gamma-Sr3WO6 structure is a non-cooperative rotation of the WO6 octahedra. One third of the WO6 octahedra are rotated by 45 about either the bp or the cp axis of the parent double perovskite structure. As a result, the WO6 octahedra do not share corners but instead share edges with the coordination polyhedra of the Sr cations at the B positions increasing their coordination number from 6 to 7 or 8. The crystal structure of the beta-phase is very close to the structure of the gamma-phase; decreasing symmetry upon the gamma ->beta transformation occurs because of unequal octahedral rotation angles about the bp and cp axes and increasing distortions of the WO6 octahedra.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000279211500036	Publication Date	2010-06-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	18	Open Access
	Notes				Approved	Most recent IF: 4.857; 2010 IF: 4.326
	Call Number	UA @ lucian @ c:irua:83877			Serial	562
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	Author	King, G.; Abakumov, A.M.; Woodward, P.M.; Llobet, A.; Tsirlin, A.A.; Batuk, D.; Antipov, E.V.
	Title	The high-temperature polymorphs of K₃AlF₆			Type	A1 Journal article
	Year	2011	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	50	Issue	16	Pages	7792-7801
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The crystal structures of the three high-temperature polymorphs of K3AlF6 have been solved from neutron powder diffraction, synchrotron X-ray powder diffraction, and electron diffraction data. The β-phase (stable between 132 and 153 °C) and γ-phase (stable between 153 to 306 °C) can be described as unusually complex superstructures of the double-perovskite structure (K2KAlF6) which result from noncooperative tilting of the AlF6 octahedra. The β-phase is tetragonal, space group I4/m, with lattice parameters of a = 13.3862(5) Å and c = 8.5617(3) Å (at 143 °C) and Z = 10. In this phase, one-fifth of the AlF6 octahedra are rotated about the c-axis by 45° while the other four-fifths remain untilted. The large 45° rotations result in edge sharing between these AlF6 octahedra and the neighboring K-centered polyhedra, resulting in pentagonal bipyramidal coordination for four-fifths of the K+ ions that reside on the B-sites of the perovskite structure. The remaining one-fifth of the K+ ions on the B-sites retain octahedral coordination. The γ-phase is orthorhombic, space group Fddd, with lattice parameters of a = 36.1276(4) Å, b = 17.1133(2) Å, and c = 12.0562(1) Å (at 225 °C) and Z = 48. In the γ-phase, one-sixth of the AlF6 octahedra are randomly rotated about one of two directions by 45° while the other five-sixths remain essentially untilted. These rotations result in two-thirds of the K+ ions on the B-site obtaining 7-fold coordination while the other one-third remain in octahedral coordination. The δ-phase adopts the ideal cubic double-perovskite structure, space group Fmm, with a = 8.5943(1) Å at 400 °C. However, pair distribution function analysis shows that locally the δ-phase is quite different from its long-range average crystal structure. The AlF6 octahedra undergo large-amplitude rotations which are accompanied by off-center displacements of the K+ ions that occupy the 12-coordinate A-sites.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000293493100052	Publication Date	2011-07-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	19	Open Access
	Notes				Approved	Most recent IF: 4.857; 2011 IF: 4.601
	Call Number	UA @ lucian @ c:irua:91131			Serial	1468
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	Author	Kirkwood, N.; De Backer, A.; Altantzis, T.; Winckelmans, N.; Longo, A.; Antolinez, F.V.; Rabouw, F.T.; De Trizio, L.; Geuchies, J.J.; Mulder, J.T.; Renaud, N.; Bals, S.; Manna, L.; Houtepen, A.J.
	Title	Locating and controlling the Zn content in In(Zn)P quantum dots			Type	A1 Journal article
	Year	2019	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	32	Issue	32	Pages	557-565
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Zinc is routinely employed in the synthesis of InP quantum dots (QDs) to improve the photoluminescence efficiency and carrier mobility of the resulting In(Zn)P alloy nanostructures. The exact location of Zn in the final structures and the mechanism by which it enhances the optoelectronic properties of the QDs is debated. We use synchrotron X-ray absorbance spectroscopy to show that the majority of Zn in In(Zn)P QDs is located at their surface as Zn-carboxylates. However, a small amount of Zn is present inside the bulk of the QDs with the consequent contraction of their lattice, as confirmed by combining high resolution high-angle annular dark-field imaging scanning transmission electron microscopy (HAADF-STEM) with statistical parameter estimation theory. We further demonstrate that the Zn content and its incorporation into the QDs can be tuned by the ligation of commonly employed Zn carboxylate precursors: the use of highly reactive Zn-acetate leads to the formation of undesired Zn3P2 and the final nanostructures being characterized by broad optical features, whereas Zn-carboxylates with longer carbon chains lead to InP crystals with much lower zinc content and narrow optical features. These results can explain the differences between structural and optical properties of In(Zn)P samples reported across the literature, and provide a rational method to tune the amount of Zn in InP nanocrystals and to drive the incorporation of Zn either as surface Zn-carboxylate, as a substitutional dopant inside the InP crystal lattice, or even predominantly as Zn3P2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000507721600056	Publication Date	2019-12-13
	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	9.466	Times cited	39	Open Access	OpenAccess
	Notes	A.J.H. acknowledges support from the European Research Council Horizon 2020 ERC Grant Agreement No. 678004 (Doping on Demand). This research is supported by the Dutch Technology Foundation TTW, which is part of The Netherlands Organization for Scientific Research (NWO), and which is partly funded by Ministry of Economic Affairs. SB acknowledges funding from the European Research Council (grant 815128 REALNANO). The authors gratefully acknowledge funding from the Research Foundation Flanders (FWO, Belgium) through project funding G.0381.16N and a postdoctoral grant to A.D.B. AJH, LM and JM acknowledge support from the H2020 Collaborative Project TEQ (Grant No. 766900).; sygma			Approved	Most recent IF: 9.466
	Call Number	EMAT @ emat @c:irua:165234			Serial	5438
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	Author	Kirsanova, M.A.; De Sloovere, D.; Karakulina, O.M.; Hadermann, J.; Van Bael, M.K.; Hardy, A.; Abakumov, A.M.
	Title	Toward unlocking the Mn³⁺/Mn²⁺ redox pair in alluaudite-type Na_2+2zMn_2-z(SO₄)_3-x(SeO₄)_x cathodes for sodium-ion batteries			Type	A1 Journal article
	Year	2019	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	277	Issue	277	Pages	804-810
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In polyanion cathodes, the inductive effect alters the potential of a M(n+1)+/Mn+ redox couple (M – transition metal) according to the electronegativity of the X cation in the polyanion groups (XO4m+). To manipulate the operating potential, we synthesized a series of mixed sulfate-selenate alluaudites, with structure formulas Na2+2zMn2-z(SO4)(3-x)(SeO4)(x) and Na2.81Ni1.60(SO4)(1.43)(SeO4)(1.57). Their crystal structure was determined from powder X-ray diffraction data, revealing that the Mn-based alluaudites form solid solutions with the same crystal structure for x = 0.75; 1.125 and 1.5. Na2.81Ni1.60(SO4)(1.43)(SeO4)(1.57) is isostructural to the Mn-based alluaudites. Although the Na2+2zMn2-z(SO4)(3-x)(SeO4)(x) compound with the highest selenium content demonstrates a reversible discharge capacity of 60 mAh g(-1), only a small part of this electrochemical activity can be ascribed to the Mn3+/Mn2+ redox couple. The redox potential of the Mn3+/Mn2+ pair in Na2+2zMn2-z(SO4)(3-)x(SeO4)(x) decreases with increasing values of x, in agreement with the lower electronegativity of Se compared to that of S.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000481726300103	Publication Date	2019-07-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.299	Times cited		Open Access
	Notes	; The authors thank the Russian Foundation for Basic Research for financial support (grant 17-03-00370), in addition to Research Foundation-Flanders (project No G040116). ;			Approved	Most recent IF: 2.299
	Call Number	UA @ admin @ c:irua:162852			Serial	5401
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	Author	Kirsanova, M.A.; Mori, T.; Maruyama, S.; Abakumov, A.M.; Van Tendeloo, G.; Olenev, A.; Shevelkov, A.V.
	Title	Cationic clathrate of type-III Ge_172-xP_xTe_y (y\approx21,5, x\approx2y) : synthesis, crystal structure and thermoelectric properties			Type	A1 Journal article
	Year	2013	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	52	Issue	14	Pages	8272-8279
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A first germanium-based cationic clathrate of type-III, Ge129.3P42.7Te21.53, was synthesized and structurally characterized (space group P42/mnm, a = 19.948(3) Å, c = 10.440(2) Å, Z = 1). In its crystal structure, germanium and phosphorus atoms form three types of polyhedral cages centered with Te atoms. The polyhedra share pentagonal and hexagonal faces to form a 3D framework. Despite the complexity of the crystal structure, the Ge129.3P42.7Te21.53 composition corresponds to the Zintl counting scheme with a good accuracy. Ge129.3P42.7Te21.53 demonstrates semiconducting/insulating behavior of electric resistivity, high positive Seebeck coefficient (500 μV K1 at 300 K), and low thermal conductivity (<0.92 W m1 K1) within the measured temperature range.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000322087100052	Publication Date	2013-06-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	3	Open Access
	Notes	Countatoms			Approved	Most recent IF: 4.857; 2013 IF: 4.794
	Call Number	UA @ lucian @ c:irua:109214			Serial	301
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	Author	Kirsanova, M.A.; Mori, T.; Maruyama, S.; Matveeva; Batuk, D.; Abakumov, A.M.; Gerasimenko, A.V.; Olenev, A.V.; Grin, Y.; Shevelkov, A.V.
	Title	Synthesis, structure, and transport properties of type-I derived clathrate Ge_46-xP_xSe_8-y (x=15.4(1); y=0-2.65) with diverse host-guest bonding			Type	A1 Journal article
	Year	2013	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	52	Issue	2	Pages	577-588
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A first clathrate compound with selenium guest atoms, [Ge46-xPx]Se8-y square(y) (x = 15.4(1); y = 0-2.65; square denotes a vacancy), was synthesized as a single-phase and structurally characterized. It crystallizes in the space group Fm (3) over bar with the unit cell parameter a varying from 20.310(2) to 20.406(2) angstrom and corresponding to a 2 x 2 x 2 supercell of a usual clathrate-I structure. The superstructure is formed due to the symmetrical arrangement of the three-bonded framework atoms appearing as a result of the framework transformation of the parent clathrate-I structure. Selenium guest atoms occupy two types of polyhedral cages inside the positively charged framework; all selenium atoms in the larger cages form a single covalent bond with the framework atoms, relating the title compounds to a scanty family of semiclathrates. According to the measurements of electrical resistivity and Seebeck coefficient, [Ge46-xPx]Se8-y square(y) is an n-type semiconductor with E-g = 0.41 eV for x = 15.4(1) and y = 0; it demonstrates the maximal thermoelectric power factor of 2.3 x 10(-5) W K-2 m(-1) at 660 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000314007500010	Publication Date	2012-12-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	14	Open Access
	Notes				Approved	Most recent IF: 4.857; 2013 IF: 4.794
	Call Number	UA @ lucian @ c:irua:107689			Serial	3463
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	Author	Kirsanova, M.A.; Olenev, A.V.; Abakumov, A.M.; Bykov, M.A.; Shevelkov, A.V.
	Title	Extension of the clathrate family : the type X clathrate Ge₇₉P₂₉S₁₈Te₆			Type	A1 Journal article
	Year	2011	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	50	Issue	10	Pages	2371-2374
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Now they are 10! The title compound displays a new type of crystal structure and is labeled clathrate X according to the general classification of clathrate structures. In contrast to typical clathrates, this compound has three-coordinate atoms within the framework and combines distorted 24-vertex polyhedra (see picture, green) centered around tellurium guest atoms with very irregular 10-vertex polyhedra around sulfur atoms (yellow).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000288036300033	Publication Date	2011-01-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 11.994; 2011 IF: 13.455
	Call Number	UA @ lucian @ c:irua:88793			Serial	1158
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	Author	Kirsanova, M.A.; Reshetova, L.N.; Olenev, A.V.; Abakumov, A.M.; Shevelkov, A.V.
	Title	Semiclathrates of the GePTe system : synthesis and crystal structures			Type	A1 Journal article
	Year	2011	Publication	Chemistry: a European journal	Abbreviated Journal	Chem-Eur J
	Volume	17	Issue	20	Pages	5719-5726
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Novel compounds [Ge46−xPx]Tey (13.9≤x≤15.6, 5.92≤y≤7.75) with clathrate-like structures have been prepared and structurally characterized. They crystallize in the space group Fmequation image with the unit cell parameter changing from 20.544(2) to 20.698(2) Å (Z=8) on going from x=13.9 to x=15.6. Their crystal structure is composed of a covalently bonded Ge[BOND]P framework that hosts tellurium atoms in the guest positions and can be viewed as a peculiar variant of the type I clathrate superstructure. In contrast to the conventional type I clathrates, [Ge46−xPx]Tey contain tricoordinated (3b) atoms and no vacancies in the framework positions. As a consequence of the transformation of the framework, the majority of the guest tellurium atoms form a single covalent bond with the host framework and thus the title compounds are the first representative of semiclathrates with covalent bonding. A comparison is made with silicon clathrates and the evolution of the crystal structure upon changing the tellurium content is discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000290216000028	Publication Date	2011-04-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0947-6539;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.317	Times cited	17	Open Access
	Notes				Approved	Most recent IF: 5.317; 2011 IF: 5.925
	Call Number	UA @ lucian @ c:irua:89773			Serial	2981
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	Author	Kirschhock, C.E.A.; Kremer, S.P.B.; Vermant, J.; Van Tendeloo, G.; Jacobs, P.A.; Martens, J.A.
	Title	Design and synthesis of hierarchical materials from ordered zeolitic building units			Type	A1 Journal article
	Year	2005	Publication	Chemistry: a European journal	Abbreviated Journal	Chem-Eur J
	Volume	11	Issue	15	Pages	4306-4313
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000230761400001	Publication Date	2005-05-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0947-6539;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.317	Times cited	93	Open Access
	Notes				Approved	Most recent IF: 5.317; 2005 IF: 4.907
	Call Number	UA @ lucian @ c:irua:60019			Serial	658
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	Author	Kirschhock, C.E.A.; Liang, D.; Aerts, A.; Aerts, C.A.; Kremer, S.P.B.; Jacobs, P.A.; Van Tendeloo, G.; Martens, J.A.
	Title	On the TEM and AFM evidence of zeosil nanoslabs present during the synthesis of silicalite-1 : reply			Type	L1 Letter to the editor
	Year	2004	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	43	Issue	35	Pages	4562-4564
	Keywords	L1 Letter to the editor; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000224008400003	Publication Date	2004-08-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851;1521-3773;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited		Open Access
	Notes	Fwo; Iap-Pai			Approved	Most recent IF: 11.994; 2004 IF: 9.161
	Call Number	UA @ lucian @ c:irua:103253			Serial	2457
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	Author	Kirschhock, C.E.A.; Liang, D.; Van Tendeloo, G.; Fécant, A.; Hastoye, G.; Vanbutsele, G.; Bats, N.; Guillon, E.; Martens, J.A.
	Title	Ordered end-member of ZSM-48 zeolite family			Type	A1 Journal article
	Year	2009	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	21	Issue	2	Pages	371-380
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	ZSM-48 and related zeolites are considered to be highly disordered structures. Different polytypes can be clearly distinguished by simulation of high-resolution electron microscopy images. Synthesis of phase-pure polytypes was attempted. One of the investigated samples crystallized via seeding designated as COK-8 consisted of nanoscopic, needlelike crystals with a very large length/width ratio, growing along the pore direction. These specimens are phase-pure polytype 6 (PT6, numbering according to Lobo and van Koningsveld). Aggregates of these nanoneedles occasionally contained a second polytype: PT1. The latter polytype occurred more abundantly in larger crystal rods in an IZM-1 sample crystallized in ethylene glycol. Here too, the isolated crystallites mainly consist of large, defect-free regions of PT6. A simulation of polytype lattice energies offers a rational explanation for the observed polytypical intergrowth formation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000262605200026	Publication Date	2008-12-30
	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	30	Open Access
	Notes	Fwo; Goa			Approved	Most recent IF: 9.466; 2009 IF: 5.368
	Call Number	UA @ lucian @ c:irua:76032			Serial	2503
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	Author	Kneller, J.M.; Soto, R.J.; Surber, S.E.; Colomer, J.F.; Fonseca, A.; Nagy, J.B.; Van Tendeloo, G.; Pietrass, T.
	Title	TEM and laser-polarized ¹²⁹Xe NMR characterization of oxidatively purified carbon nanotubes			Type	A1 Journal article
	Year	2000	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	122	Issue	43	Pages	10591-10597
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Multiwall carbon nanotubes are produced by decomposition of acetylene at 600 degreesC on metal catalysts supported on NaY zeolite. The support and the metal are eliminated by dissolving them in aqueous hydrofluoric acid (HF). Two methods were used to eliminate the pyrolitic carbon: oxidation in air at 500 degreesC and oxidation by potassium permanganate in acidic solution at 70 degreesC. The progress and efficacy of the purification methods are verified by TEM. The properties of the purified multiwalled carbon nanotubes are probed using C-13 and Xe-129 NMR spectroscopy under continuous-flow optical-pumping conditions. Xenon is shown to penetrate the interior of the nanotubes. A distribution of inner tube diameters gives rise to chemical shift dispersion. When the temperature is lowered, an increasing fraction of xenon resides inside the nanotubes and is not capable of exchanging with xenon in the interparticle space. In the case of the permanganate-oxidized sample, rapid xenon relaxation is attributed to interaction with residual MnO2 nanoparticles in the interior of the tubes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000165205000011	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	53	Open Access
	Notes				Approved	Most recent IF: 13.858; 2000 IF: 6.025
	Call Number	UA @ lucian @ c:irua:95741			Serial	3473
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	Author	Kocabas, T.; Ozden, A.; Demiroglu, I.; Cakir, D.; Sevik, C.
	Title	Determination of Dynamically Stable Electrenes toward Ultrafast Charging Battery Applications			Type	A1 Journal article
	Year	2018	Publication	The journal of physical chemistry letters	Abbreviated Journal
	Volume	9	Issue	15	Pages	4267-4274
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Electrenes, an atomically thin form of layered electrides, are very recent members of the 2D materials family. In this work, we employed first principle calculations to determine stable, exfoliatable, and application-promising 2D electrene materials among possible M2X compounds, where M is a group II-A metal and X is a nonmetal element (C, N, P, As, and Sb). The promise of stable electrene compounds for battery applications is assessed via their exfoliation energy, adsorption properties, and migration energy barriers toward relevant Li, Na, K, and Ca atoms. Our calculations revealed five new stable electrene candidates in addition to previously known Ca2N and Sr2N. Among these seven dynamically stable electrenes, Ba2As, Ba2P, Ba2Sb, Ca2N, Sr2N, and Sr2P are found to be very promising for either K or Na ion batteries due to their extremely low migration energy barriers (5-16 meV), which roughly demonstrates 105 times higher mobility than graphene and two to four times higher mobility than other promising 2D materials such as MXene (Mo2C).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000440956500020	Publication Date	2018-07-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193765			Serial	7779
Permanent link to this record



	Author	Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Frantti, J.; Lebedev, O.I.; Churagulov, B.R.; Van Tendeloo, G.; Yoshimura, M.
	Title	Hydrothermal synthesis and characterization of nanorods of various titanates and titanium dioxide			Type	A1 Journal article
	Year	2006	Publication	The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical	Abbreviated Journal	J Phys Chem B
	Volume	110	Issue	9	Pages	4030-4038
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000235944500033	Publication Date	2006-03-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1520-6106;1520-5207;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.177	Times cited	234	Open Access
	Notes				Approved	Most recent IF: 3.177; 2006 IF: 4.115
	Call Number	UA @ lucian @ c:irua:56988			Serial	1540
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	Author	Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Meskin, P.E.; Churagulov, B.R.; Bouchard, M.; Colbeau-Justin, C.; Lebedev, O.I.; Van Tendeloo, G.; Yoshimura, M.
	Title	Structural, textural, and electronic properties of a nanosized mesoporous Zn_xTi_1-xO_2-x solid solution prepared by a supercritical drying route			Type	A1 Journal article
	Year	2005	Publication	Journal of physical chemistry B	Abbreviated Journal	J Phys Chem B
	Volume	109	Issue	43	Pages	20303-20309
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000232959800037	Publication Date	2005-10-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1520-6106;1520-5207;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.177	Times cited	34	Open Access
	Notes				Approved	Most recent IF: 3.177; 2005 IF: 4.033
	Call Number	UA @ lucian @ c:irua:54886			Serial	3264
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	Author	Kontozova-Deutsch, V.; Deutsch, F.; Bencs, L.; Krata, A.; Van Grieken, R.; De Wael, K.
	Title	Optimization of the ion chromatographic quantification of airborne fluoride, acetate and formate in the Metropolitan Museum of Art, New York			Type	A1 Journal article
	Year	2011	Publication	Talanta : the international journal of pure and applied analytical chemistry	Abbreviated Journal	Talanta
	Volume	86	Issue		Pages	372-376
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Ion chromatographic (IC) methods have been compared in order to achieve an optimal separation of fluoride, acetate and formate under various elution conditions on two formerly introduced analytical columns (i and ii) and a novel one (iii): (i) an IonPac AS14 (250 mm × 4 mm I.D.), (ii) Allsep A-2 (150 mm × 4.6 mm I.D.), and (iii) an IC SI-50 4E (250 mm (length) × 4 mm (internal diameter – I.D.)). The IC conditions for the separation of the anions concerned were optimized on the IC SI-50 4E column. A near baseline separation of these anions was attained on the IonPac AS14, whereas the peaks of fluoride and acetate could not be resolved on the Allsep A-2. A baseline separation for the three anions was achieved on the IC SI-50 4E column, when applying an eluent mixture of 3.2 mmol/L Na2CO3 and 1.0 mmol/L NaHCO3 with a flow rate of 1.0 mL/min. The highest precision of 1.7, 3.0 and 2.8% and the best limits of detection (LODs) of 0.014, 0.22 and 0.17 mg/L for fluoride, acetate and formate, respectively, were obtained with the IC SI-50 4E column. Hence, this column was applied for the determination of the acetic and formic acid contents of air samples taken by means of passive gaseous sampling at the Metropolitan Museum of Art in New York, USA. Atmospheric concentrations of acetic and formic acid up to 1050 and 450 μg/m3, respectively, were found in non-aerated showcases of the museum. In galleries and outdoors, rather low levels of acetic and formic acid were detected with average concentrations of 50 and 10 μg/m3, respectively. The LOD data of acetate and formate on the IC SI-50 4E column correspond to around 0.5 μg/m3 for both acetic and formic acid in air samples.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000298126300048	Publication Date	2011-09-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-9140; 1873-3573	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.162	Times cited	19	Open Access
	Notes	; The authors gratefully acknowledge the support of Marco Leona and the staff of the Metropolitan Museum of Art in New York during the sampling campaigns. The technical assistance and advice by Dr. Takashi Kotsuka and Shodex Benelux are acknowledged as well. ;			Approved	Most recent IF: 4.162; 2011 IF: 3.794
	Call Number	UA @ admin @ c:irua:92066			Serial	5762
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	Author	Kontozova-Deutsch, V.; Deutsch, F.; Godoi, R.H.M.; Van Grieken, R.; De Wael, K.
	Title	Urban air pollutants and their micro effects on medieval stained glass windows			Type	A1 Journal article
	Year	2011	Publication	Microchemical journal	Abbreviated Journal	Microchem J
	Volume	99	Issue	2	Pages	508-513
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Levels of urban gaseous and particulate pollutants were investigated in the Cathedral of Cologne, Germany in the framework of the EU-project VIDRIO. The purpose of this study was to evaluate the influence of a protective double glazing system on the preservation of ancient stained glass windows by sampling at protected and unprotected windows (indoors, in the interspace and outdoor of the Cathedral). The interspace between the ancient stained glass window and the protective glazing is flushed in the Cathedral by indoor air, hence isolating the historic glass from the outdoor air and exposing it to indoor air on both sides of the glass panels. Concentrations of aggressive gaseous pollutants such as NO2, SO2, O3 and CO2 as well as elemental concentrations of bulk particles and relative abundances of single particles were surveyed at all sampling locations. Elemental concentrations in bulk particulate matter were found to be significantly lower inside the Cathedral in comparison to the outdoor air. This result is advantageous for the stained glass windows. Single particle analysis of the samples from Cologne showed also soil dust and organic particles as well as sulphates and nitrates, from which the latter two compounds are dangerous for the stained glass windows. On the base of the obtained results, it can be concluded that the protective glazing system in the Cathedral of Cologne can be considered as predominantly advantageous from both the gases' point of view (except for NO2-candles burning) and from the particles' point of view.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000295770700053	Publication Date	2011-07-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-265x; 0026-265x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.034	Times cited	6	Open Access
	Notes	; This research was supported by the European Commission through the “VIDRIO-project”, contract no. EVK4-CT-2001-00045. Financial support is gratefully acknowledged. The authors acknowledge the assistance and advice during the experimental work given by the Dombauhutte team in Cologne, especially by Dr. Ulrike Brinkman and Gunter Hettinger. ;			Approved	Most recent IF: 3.034; 2011 IF: 3.048
	Call Number	UA @ admin @ c:irua:91078			Serial	5889
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	Author	Kontozova-Deutsch, V.; Krata, A.; Deutsch, F.; Bencs, L.; Van Grieken, R.
	Title	Efficient separation of acetate and formate by ion chromatography: application to air samples in a cultural heritage environment			Type	A1 Journal article
	Year	2008	Publication	Talanta : the international journal of pure and applied analytical chemistry	Abbreviated Journal
	Volume	75	Issue	2	Pages	418-423
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000255270700015	Publication Date	2007-11-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-9140; 1873-3573	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:67547			Serial	7854
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	Korkmaz, Y.A.; Bulutay, C.; Sevik, C.
	Title	k · p parametrization and linear and circular dichroism in strained monolayer (Janus) transition metal dichalcogenides from first-principles			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	13	Pages	7439-7450
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Semiconductor monolayer transition metal dichalcogenides (TMDs) have brought a new paradigm by introducing optically addressable valley degree of freedom. Concomitantly, their high flexibility constitutes a unique platform that links optics to mechanics via valleytronics. With the intention to expedite the research in this direction, we investigated ten TMDs, namely MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2, MoSSe, MoSeTe, WSSe, and WSeTe, which particularly includes their so-called janus types (JTMDs). First, we obtained their electronic band structures using regular and hybrid density functional theory (DFT) calculations in the presence of the spin-orbit coupling and biaxial or uniaxial strain. Our DFT results indicated that against the expectations based on their reported piezoelectric behavior, JTMDs typically interpolated between the standard band properties of the constituent TMDs without producing a novel feature. Next, by fitting to our DFT data we generated both spinless and spinful k center dot p parameter sets which are quite accurate over the K valley where the optical activity occurs. As an important application of this parametrization, we considered the circular and linear dichroism under strain. Among the studied (J)TMDs, WTe2 stood out with its largest linear dichroism under uniaxial strain because of its narrower band gap and large K valley uniaxial deformation potential. This led us to suggest WTe2 monolayer membranes for optical polarization-based strain measurements, or conversely, as strain tunable optical polarizers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000639044400045	Publication Date	2021-03-26
	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:178264			Serial	8136
Permanent link to this record



	Author	Korneychik, O.E.; Batuk, M.; Abakumov, A.M.; Hadermann, J.; Rozova, M.G.; Sheptyakov, D.V.; Pokholok, K.V.; Filimonov, D.S.; Antipov, E.V.
	Title	Pb_2.85Ba_2.15Fe₄SnO₁₃ : a new member of the A_nB_nO_3n-2 anion-deficient perovskite-based homologous series			Type	A1 Journal article
	Year	2011	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	184	Issue	12	Pages	3150-3157
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Pb2.85Ba2.15Fe4SnO13, a new n=5 member of the anion-deficient perovskite based AnBnO3n−2 (A=Pb, Ba, B=Fe, Sn) homologous series, was synthesized by the solid state method. The crystal structure of Pb2.85Ba2.15Fe4SnO13 was investigated using a combination of neutron powder diffraction, electron diffraction, high angle annular dark field scanning transmission electron microscopy and Mössbauer spectroscopy. It crystallizes in the Ammm space group with unit cell parameters a=5.7990(1) Å, b=4.04293(7) Å and c=26.9561(5) Å. The Pb2.85Ba2.15Fe4SnO13 structure consists of quasi two-dimensional perovskite blocks separated by 1/2[110](1̄01)p crystallographic shear (CS) planes. The corner-sharing FeO6 octahedra at the CS planes are transformed into edge-sharing FeO5 distorted tetragonal pyramids. The octahedral positions in the perovskite blocks between the CS planes are jointly taken up by Fe and Sn, with a preference of Sn towards the position at the center of the perovskite block. The chains of FeO5 pyramids and (Fe,Sn)O6 octahedra of the perovskite blocks delimit six-sided tunnels at the CS planes occupied by double chains of Pb atoms. The compound is antiferromagnetically ordered below TN=368±15 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000297662500003	Publication Date	2011-09-30
	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	7	Open Access
	Notes				Approved	Most recent IF: 2.299; 2011 IF: 2.159
	Call Number	UA @ lucian @ c:irua:94013			Serial	3550
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	Author	Kosov, A.D.; Dubrinina, T.V.; Borisova, N.E.; Ivanov, A.V.; Drozdov, K.A.; Trashin, S.A.; De Wael, K.; Kotova, M.S.; Tomilova, L.G.
	Title	Novel phenyl-substituted pyrazinoporphyrazine complexes of rare-earth elements : optimized synthetic protocols and physicochemical properties			Type	A1 Journal article
	Year	2019	Publication	New journal of chemistry	Abbreviated Journal	New J Chem
	Volume	43	Issue	7	Pages	3153-3161
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Novel synthetic protocols based on both template and multi-step methods were developed for phenyl-substituted pyrazinoporphyrazine complexes of rare-earth elements (Y, Eu, Gd, Dy, Er and Lu). p-Hydroquinone was employed as a reaction medium and as a reducing agent in the process of porphyrazine macrocycle formation. Both thermal and microwave irradiation techniques were successfully applied for activation of the template macrocyclization process. An alternative multi-step approach involving the initial stage of free-base ligand formation was realized for the lutetium compound. The target complexes were identified by high-resolution mass spectrometry, infrared spectroscopy and nuclear magnetic resonance (NMR) spectroscopy. Electrochemical behavior in solution and UV-vis absorbance in solutions and films were studied as well. Shifts in the position of the Q band and oxidationreduction potentials in comparison with corresponding phthalocyanine analogues were noticed. Using the IR absorption spectra recorded in the temperature range of 170300 K, the position of the Fermi level of −4.7 ± 0.1 eV and a characteristic energy diagram were obtained for the erbium complex.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459944500035	Publication Date	2019-01-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1144-0546	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.269	Times cited	1	Open Access
	Notes	; We are grateful for main financial support from the Russian Foundation for Basic Research (Grant No. 16-33-60005 and 18-33-00519). Investigation of optical properties was supported by the Russian Science Foundation (Grant 17-13-01197). Electrochemical investigations were supported by ERA.Net RUS Plus Plasmon Electrolight and FWO funding (RFBR No. 18-53-76006 ERA). We also thank the Council under the President of the Russian Federation for State Support of Young Scientists and Leading Scientific Schools (Grants MK-3115.2018.3) and partial support from the framework of the State Assignment of 2019 (Theme 45.5 Creation of compounds with given physicochemical properties). Investigation of electrophysical properties was supported by the RFBR (Grant 16-07-00961). K. A. Drozdov and M. S. Kotova thank Prof. L. I. Ryabova for productive discussion of the electrophysical data. ;			Approved	Most recent IF: 3.269
	Call Number	UA @ admin @ c:irua:156555			Serial	5750
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	Author	Kovács, A.; Billen, P.; Cornet, I.; Wijnants, M.; Neyts, E.C.
	Title	Modeling the physicochemical properties of natural deep eutectic solvents : a review			Type	A1 Journal article
	Year	2020	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	13	Issue	15	Pages	3789-3804
	Keywords	A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE)
	Abstract	Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000541499100001	Publication Date	2020-05-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1864-5631	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 8.4; 2020 IF: 7.226
	Call Number	UA @ admin @ c:irua:168851			Serial	6770
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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.
	Address
	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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