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“Transition from two-dimensional to three-dimensional classical artificial atoms”. Cornelissens YG, Partoens B, Peeters FM, Physica. E: Low-dimensional systems and nanostructures 8, 314 (2000). http://doi.org/10.1016/S1386-9477(00)00163-6
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.221
Times cited: 16
DOI: 10.1016/S1386-9477(00)00163-6
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“Transitions between different superconducting states in mesoscopic disks”. Schweigert VA, Peeters FM, Physica: C : superconductivity 144, 266 (2000). http://doi.org/10.1016/S0921-4534(99)00683-8
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 24
DOI: 10.1016/S0921-4534(99)00683-8
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“Transmission electron microscopy investigation of Bi-2223/Ag tapes”. Gottschalck Andersen L, Bals S, Van Tendeloo G, Poulsen HF, Liu YL, Physica: C : superconductivity 353, 251 (2001). http://doi.org/10.1016/S0921-4534(00)01755-X
Abstract: The microstructure of (Bi,Pb)2Sr2Ca2Cu3Ox (Bi-2223) tapes has been investigated by means of transmission electron microscopy (TEM) and high-resolution TEM. The emphasis has been placed on: (1) an examination of the grain morphology and size, (2) grain and colony boundary angles, which are formed during the tape processing, (3) a study of the grain boundaries on an atomic scale, including intergrowth investigations. Tapes with different process parameters have been compared with respect to the microstructure. A fully processed tape has on the average 50% thicker Bi-2223 grains than a tape after the first annealing. The angles of c-axis tilt grain boundaries are on average 14° and 26° for the fully processed tape and the tape after the first annealing, respectively. The intergrowth content (15%) and distribution are similar in these two tapes.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.404
Times cited: 13
DOI: 10.1016/S0921-4534(00)01755-X
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“Trions in quantum wells”. Peeters FM, Riva C, Varga K, Physica: B : condensed matter 300, 139 (2001). http://doi.org/10.1016/S0921-4526(01)00577-4
Abstract: An overview is given of our investigation of the energy levels and of the correlation functions of the negatively and positively charged excitons (also called trions) in quantum wells in the presence of a perpendicular magnetic field, A detailed comparison is made with available experimental data in III-V and II-VI semiconductor quantum wells. (C) 2001 Elsevier Science B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.386
Times cited: 31
DOI: 10.1016/S0921-4526(01)00577-4
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“Triplet vortex state in magnetic superconductors: effects of boundaries”. Doria MM, Romaguera AR de C, Milošević, MV, Peeters FM, Physica: C : superconductivity 468, 572 (2008). http://doi.org/10.1016/j.physc.2007.11.078
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 1
DOI: 10.1016/j.physc.2007.11.078
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“Tuning metal sites of DABCO MOF for gas purification at ambient conditions”. Chemchuen S, Zhou K, Kabir NA, Chen Y, Ke X, Van Tendeloo G, Verpoort F, Microporous and mesoporous materials: zeolites, clays, carbons and related materials 201, 277 (2015). http://doi.org/10.1016/j.micromeso.2014.09.038
Abstract: Metalorganic frameworks (MOFs) have emerged as new porous materials for capture and separation of binary gas mixtures. Tuning the metal sites in MOF structures has an impact on properties, which enhance affinity of gas adsorption and selectivity (e.g., surface area, cavity, electric field, etc.). The synthesis and characterization of a M-DABCO series (M = Ni, Co, Cu, Zn) of MOFs are described in this study. The experiments were conducted using multicomponent gas mixtures and the Ideal Adsorbed Solution Theory (IAST) was applied to determine the CO2/CH4 selectivity. Experimental adsorption isotherms were fitted with a model equation to evaluate the characteristic adsorption energy (Isosteric, Qst) of this series. The Ni metal in the M-DABCO series reveals the best performance concerning CO2 adsorption and CH4/CO2 selectivity at ambient conditions based on IAST calculations. The combination of characterizations, calculations and adsorption experiments were used to discuss the metal impact on the adsorption sites in the M-DABCO series at ambient conditions.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.615
Times cited: 38
DOI: 10.1016/j.micromeso.2014.09.038
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“Two-dimensional electrons in modulated magnetic fields”. Peeters FM, Matulis A, Ibrahim IS, Physica: B : condensed matter 227, 131 (1996). http://doi.org/10.1016/0921-4526(96)00381-X
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.319
Times cited: 17
DOI: 10.1016/0921-4526(96)00381-X
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“Two-dimensional tunneling through magnetic barriers”. Matulis A, Peeters FM, Vasilopoulos P, Surface science : a journal devoted to the physics and chemistry of interfaces 305, 434 (1994). http://doi.org/10.1016/0039-6028(94)90931-8
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.925
Times cited: 2
DOI: 10.1016/0039-6028(94)90931-8
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“Two phase intergrowth in Bi2Sr2Ca0.6Y0.4Cu2Oy single crystals”. Zhang XF, Van Tendeloo G, Ge SL, Emmen JHPM, Brabers VAM, Physica: C : superconductivity 215, 39 (1993). http://doi.org/10.1016/0921-4534(93)90362-T
Abstract: In Bi2Sr2Ca0.6Y0.4Cu2Oy single crystals we have identified the intergrowth of two phases; a normal Bi2Sr2CaCu2Oy type phase with a 4.6b modulation period and a secondary,phase with a 9.4b modulation period. Both the two phases have orthorhombic basic structures with similar lattice parameters but different symmetries, i.e. Bbmb for the normal phase and Ccca for the secondary phase. The c-parameters of these two phases are found to vary independently upon changing the nominal Y content. The modulation characteristics of the secondary phase implies a close structural relation between the two phases. Both phases are discussed from a structural and a compositional point of view.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 0.942
Times cited: 17
DOI: 10.1016/0921-4534(93)90362-T
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“Two vertically coupled quantum dots in a magnetic field”. Partoens B, Peeters FM, Physica: B : condensed matter 298, 282 (2001). http://doi.org/10.1016/S0921-4526(01)00319-2
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.386
Times cited: 8
DOI: 10.1016/S0921-4526(01)00319-2
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“Unconventional dynamics of vortex shells in mesoscopic superconducting corbino disks”. Misko VR, Lin NS, Peeters FM, Physica: C : superconductivity 470, 939 (2010). http://doi.org/10.1016/j.physc.2010.02.058
Abstract: The dynamics of vortex matter in mesoscopic superconducting Corbino disk is strongly influenced by the discrete vortex structure arranged in shells. While in previous works the vortex dynamics has been studied in large (macroscopic) and in very small mesoscopic disks (containing only few shells), in the intermediate-size regime it is much more complex and unusual, due to: (i) the competition between the vortexvortex interaction and confinement and (ii) (in)commensurability among the vortex shells. We found that the interplay between these effects can result in a very unusual vortex dynamical behavior: (i) unconventional angular melting (i.e., propagating from the boundary, where the shear stress is minimum, towards the center) and (ii) unconventional dynamics of shells (i.e., the inversion of shell velocities with respect to the gradient driving force). This unusual behavior is found for different number of shells.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 3
DOI: 10.1016/j.physc.2010.02.058
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“Unexpected ordering behaviour of Pt3Al intermetallic precipitates”. Douglas A, Neethling JH, Santamarta R, Schryvers D, Cornish LA, Journal of alloys and compounds 432, 96 (2007). http://doi.org/10.1016/j.jallcom.2006.05.106
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.133
Times cited: 18
DOI: 10.1016/j.jallcom.2006.05.106
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“Unravelling the solvent flux behaviour of ceramic nanofiltration and ultrafiltration membranes”. Buekenhoudt A, Bisignano F, De Luca G, Vandezande P, Wouters M, Verhulst K, Journal of membrane science 439, 36 (2013). http://doi.org/10.1016/j.memsci.2013.03.032
Abstract: In order to increase the understanding of the underlying processes in organic solvent nanofiltration (OSN), a study has been undertaken aimed at clarifying the solvent flux behaviour of ceramic nanofiltration and ultrafiltration membranes. Ceramic membranes were chosen for their non-swelling character. Pure water and a variation of 11 different organic solvents were measured on a series of different ceramic membranes with pore-size diameters ranging from 0.9 nm up to 100 nm. To avoid any historical effects, each flux measurement was carried out on a new membrane. The flux results were analysed in a phenomenological way, and a common very simple linear relationship was observed between the product of flux and viscosity of the solvent, and the total Hansen solubility parameter of the solvent. The linear relationship was found for all membranes, independent of the membrane pore size and the membrane material. The slope of the linear relationship was found to depend exponentially on the pore-size diameter and on the polarity of the membrane surface. This result emphasizes the importance of viscosity in the solvent transport, but also of the polarity difference between membrane surface and solvent. The very simple flux model deduced, allows a straightforward prediction of the flux of any solvent or solvent mixture, once the water flux of the membrane is known. At the high pore-size end, the phenomenological model naturally transforms into the viscous-flow or pore-flow behaviour as required. A tentative physical explanation of the model takes into account the presence and extension of a water layer adsorbed to the total pore surface of these membranes. This work also shows that the water flux of a hydrophilic membrane gives a good indication of its molecular weight cut-off (MWCO), and therefore of its separation performance in water. (C)0 2013 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Applied Electrochemistry & Catalysis (ELCAT)
Impact Factor: 6.035
Times cited: 55
DOI: 10.1016/j.memsci.2013.03.032
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“Vibrational properties of epitaxial silicene layers on (111) Ag”. Scalise E, Cinquanta E, Houssa M, van den Broek B, Chiappe D, Grazianetti C, Pourtois G, Ealet B, Molle A, Fanciulli M, Afanas’ev VV, Stesmans A;, Applied surface science 291, 113 (2014). http://doi.org/10.1016/j.apsusc.2013.08.113
Abstract: The electronic and vibrational properties of three different reconstructions of silicene on Ag(1 1 1) are calculated and compared to experimental results. The 2D epitaxial silicon layers, namely the (4 x 4), (root 13 x root 13) and (2 root 3 x 2 root 3) phases, exhibit different electronic and vibrational properties. Few peaks in the experimental Raman spectrum are identified and attributed to the vibrational modes of the silicene layers. The position and behavior of the Raman peaks with respect to the excitation energy are shown to be a fundamental tool to investigate and discern different phases of silicene on Ag( 1 1 1). (C) 2013 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.387
Times cited: 36
DOI: 10.1016/j.apsusc.2013.08.113
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“Vortex-antivortex molecules induced by a magnetic disk on top of a superconducting film: influence of the magnet geometry”. Milošević, MV, Peeters FM, Physica: C : superconductivity 404, 281 (2004). http://doi.org/10.1016/j.physc.2003.11.039
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 4
DOI: 10.1016/j.physc.2003.11.039
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“Vortex-antivortex nucleation in superconducting films with arrays of in-plane dipoles”. Milošević, MV, Peeters FM, Physica: C : superconductivity 437/438, 208 (2006). http://doi.org/10.1016/j.physc.2005.12.078
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 16
DOI: 10.1016/j.physc.2005.12.078
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“Vortex configurations with non-monotonic interaction”. Zhao HJ, Misko VR, Peeters FM, Physica: C : superconductivity 479, 130 (2012). http://doi.org/10.1016/j.physc.2011.12.033
Abstract: The pattern formation of the vortex states with non-monotonic inter-vortex interaction is investigated. Our applied model has a short-range repulsive (r < r(c)) and long-range attractive (r > r(c)) potential. We numerically calculate the stable states using molecular-dynamics simulations. The obtained vortex patterns are comparable with the vortices states in low kappa type-II superconductors and recently discovered "type-1.5'' superconductors. We also analyze the nearest neighbor distribution of the obtained patterns. (C) 2012 Published by Elsevier B.V.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 9
DOI: 10.1016/j.physc.2011.12.033
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“Vortex lattice in effective type-I superconducting films with periodic arrays of submicron holes”. Berdiyorov GR, Milošević, MV, Peeters FM, Physica: C : superconductivity 437/438, 25 (2006). http://doi.org/10.1016/j.physc.2005.12.032
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 8
DOI: 10.1016/j.physc.2005.12.032
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“Vortex matter in mesoscopic superconducting disks and rings”. Peeters FM, Schweigert VA, Baelus BJ, Deo PS, Physica: C : superconductivity 144, 255 (2000). http://doi.org/10.1016/S0921-4534(99)00681-4
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 45
DOI: 10.1016/S0921-4534(99)00681-4
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“Vortex pattern in a nanoscopic cylinder”. Romaguera AR de C, Doria MM, Peeters FM, Physica: C : superconductivity 460, 1234 (2007). http://doi.org/10.1016/j.physc.2007.04.177
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 1
DOI: 10.1016/j.physc.2007.04.177
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“Vortex patterns in a superconducting-ferromagnetic rod”. Romaguera AR de C, Doria MM, Peeters FM, Physica: C : superconductivity 470, 871 (2010). http://doi.org/10.1016/j.physc.2010.02.069
Abstract: A superconducting rod with a magnetic moment on top develops vortices obtained here through 3D calculations of the GinzburgLandau theory. The inhomogeneity of the applied field brings new properties to the vortex patterns that vary according to the rod thickness. We find that for thin rods (disks) the vortex patterns are similar to those obtained in presence of a homogeneous magnetic field instead because they consist of giant vortex states. For thick rods novel patterns are obtained as vortices are curve lines in space that exit through the lateral surface.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 1
DOI: 10.1016/j.physc.2010.02.069
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“Vortex states in axially symmetric superconductors in applied magnetic field”. Ludu A, Milošević, MV, Peeters FM, Sn –, 0378-4754 82, 1258 (2012). http://doi.org/10.1016/j.matcom.2012.02.001
Abstract: We solve analytically the linearized Ginzburg-Landau (GL) equation in the presence of an uniform magnetic field with cylindrical boundary conditions. The solution of the non-linear GL equation is provided as an expansion in the basis of linearized solutions. We present examples of the resulting vortex structure for a solid and perforated superconducting cylinder. (C) 2012 IMACS. Published by Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.218
Times cited: 1
DOI: 10.1016/j.matcom.2012.02.001
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“Vortex states in mescopic superconductors”. Peeters FM, Baelus BJ, Milošević, MV, Physica. E: Low-dimensional systems and nanostructures 18, 312 (2003). http://doi.org/10.1016/S1386-9477(02)01058-5
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.221
Times cited: 1
DOI: 10.1016/S1386-9477(02)01058-5
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“Vortex structure of few-electron quantum dots”. Anisimovas E, Tavernier MB, Peeters FM, Physica. E: Low-dimensional systems and nanostructures 40, 1621 (2008). http://doi.org/10.1016/j.physe.2007.10.031
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.221
Times cited: 1
DOI: 10.1016/j.physe.2007.10.031
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“Wigner distribution functions for complex dynamical systems : a path integral approach”. Sels D, Brosens F, Magnus W, Physica: A : theoretical and statistical physics 392, 326 (2013). http://doi.org/10.1016/j.physa.2012.09.007
Abstract: Starting from Feynmans Lagrangian description of quantum mechanics, we propose a method to construct explicitly the propagator for the Wigner distribution function of a single system. For general quadratic Lagrangians, only the classical phase space trajectory is found to contribute to the propagator. Inspired by Feynmans and Vernons influence functional theory we extend the method to calculate the propagator for the reduced Wigner function of a system of interest coupled to an external system. Explicit expressions are obtained when the external system consists of a set of independent harmonic oscillators. As an example we calculate the propagator for the reduced Wigner function associated with the CaldeiraLegett model.
Keywords: A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Impact Factor: 2.243
Times cited: 9
DOI: 10.1016/j.physa.2012.09.007
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“Zeolite \beta nanoparticles based bimodal structures : mechanism and tuning of the porosity and zeolitic properties”. van Oers CJ, Kurttepeli M, Mertens M, Bals S, Meynen V, Cool P, Microporous and mesoporous materials: zeolites, clays, carbons and related materials 185, 204 (2014). http://doi.org/10.1016/j.micromeso.2013.11.021
Abstract: Despite great efforts in the research area of zeolite nanoparticles and their use in the synthesis of bimodal materials, still little is known about the impact of the synthesis conditions of the zeolite nanoparticles on its own characteristics, and on the properties and the formation mechanism of the final bimodal materials. A zeolite β nanoparticles solution is applied in a mesotemplate-free synthesis method, and the influence of the hydrothermal ageing temperature of the nanoparticles solution on both the zeolitic and porosity characteristics of the final bimodal material has been studied. Transmission electron microscopy in combination with 3-dimensional reconstructions obtained by electron tomography revealed that the zeolite β nanoparticles are connected by neck-like structures, thus creating a wormhole-like mesoporous material. Considering the zeolitic properties, a clear threshold is observed in the synthesis temperature series at 413 K. Below and at this threshold, the biporous materials show no apparent zeolitic characteristics, although these materials exhibit a more condensed and uniform SiOSi network in comparison to Al-MCF. Synthesis temperatures above the threshold lead to bimodal structures with defined zeolitic properties. Moreover, the dimensions of the nanoparticles are studied by TEM, revealing an increasing particle size with increasing temperature under the threshold of 413 K, which is in agreement with a sol-mechanism. This mechanism is disturbed after the threshold due to the start of the crystallisation process.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Impact Factor: 3.615
Times cited: 10
DOI: 10.1016/j.micromeso.2013.11.021
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“Zeotile-2: a microporous analogue of MCM-48”. Kremer SPB, Kirschhock CEA, Aerts A, Aerts CA, Houthoofd KJ, Grobet PJ, Jacobs PA, Lebedev OI, Van Tendeloo G, Martens JA, Solid state sciences 7, 861 (2005). http://doi.org/10.1016/j.solidstatesciences.2005.01.021
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.811
Times cited: 10
DOI: 10.1016/j.solidstatesciences.2005.01.021
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“An efficient finite-difference scheme for computation of electron states in free-standing and core-shell quantum wires”. Arsoski VV, Čukarić, NA, Tadic MZ, Peeters FM, Computer physics communications 197, 17 (2015). http://doi.org/10.1016/j.cpc.2015.08.002
Abstract: The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schrodinger equation, which is written in cylindrical coordinates phi, rho, and z. We show that a direct discretization of the Schrodinger equation by central finite differences leads to a non-symmetric Hamiltonian matrix. Because diagonalization of such matrices is more complex it is advantageous to transform it in a symmetric form. This can be done by the Liouville-like transformation proposed by Rizea et al. (2008), which replaces the wave function psi(rho) with the function F(rho) = psi(rho)root rho and transforms the Hamiltonian accordingly. Even though a symmetric Hamiltonian matrix is produced by this procedure, the computed wave functions are found to be inaccurate near the origin, and the accuracy of the energy levels is not very high. In order to improve on this, we devised a finite-difference scheme which discretizes the Schrodinger equation in the first step, and then applies the Liouville-like transformation to the difference equation. Such a procedure gives a symmetric Hamiltonian matrix, resulting in an accuracy comparable to the one obtained with the finite element method. The superior efficiency of the new finite-difference scheme (FDM) is demonstrated for a few p-dependent one-dimensional potentials which are usually employed to model the electron states in free-standing and core shell quantum wires. The new scheme is compared with the other FDM schemes for solving the effective-mass Schrodinger equation, and is found to deliver energy levels with much smaller numerical error for all the analyzed potentials. It also gives more accurate results than the scheme of Rizea et al., except for the ground state of an infinite rectangular potential in freestanding quantum wires. Moreover, the PT symmetry is invoked to explain similarities and differences between the considered FDM schemes. (C) 2015 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.936
Times cited: 4
DOI: 10.1016/j.cpc.2015.08.002
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“Core-shell-corona doxorubicin-loaded superparamagnetic Fe3O4 nanoparticles for cancer theranostics”. Semkina A, Abakumov M, Grinenko N, Abakumov A, Skorikov A, Mironova E, Davydova G, Majouga AG, Nukolova N, Kabanov A, Chekhonin V;, Colloids and surfaces: B : biointerfaces 136, 1073 (2015). http://doi.org/10.1016/j.colsurfb.2015.11.009
Abstract: Superparamagnetic iron oxide magnetic nanoparticles (MNPs) are successfully used as contrast agents in magnetic-resonance imaging. They can be easily functionalized for drug delivery functions, demonstrating great potential for both imaging and therapeutic applications. Here we developed new pH-responsive theranostic core-shell-corona nanoparticles consisting of superparamagentic Fe3O4 core that displays high T2 relaxivity, bovine serum albumin (BSA) shell that binds anticancer drug, doxorubicin (Dox) and poly(ethylene glycol) (PEG) corona that increases stability and biocompatibility. The nanoparticles were produced by adsorption of the BSA shell onto the Fe3O4 core followed by crosslinking of the protein layer and subsequent grafting of the PEG corona using monoamino-terminated PEG via carbodiimide chemistry. The hydrodynamic diameter, zeta-potential, composition and T2 relaxivity of the resulting nanoparticles were characterized using transmission electron microscopy, dynamic light scattering, thermogravimetric analysis and T2-relaxometry. Nanoparticles were shown to absorb Dox molecules, possibly through a combination of electrostatic and hydrophobic interactions. The loading capacity (LC) of the nanoparticles was 8 wt.%. The Dox loaded nanoparticles release the drug at a higher rate at pH 5.5 compared to pH 7.4 and display similar cytotoxicity against C6 and HEK293 cells as the free Dox. (C) 2015 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.887
Times cited: 37
DOI: 10.1016/j.colsurfb.2015.11.009
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“Effect of crystal structure on the electronic transport properties of the organometallic perovskite CH3NH3PbI3”. Berdiyorov GR, Madjet ME, El-Mellouhi F, Peeters FM, Solar energy materials and solar cells
T2 –, 2nd International Renewable and Sustainable Energy Conference (IRSEC), OCT 17-19, 2014, Ouarzazate, MOROCCO 148, 60 (2016). http://doi.org/10.1016/j.solmat.2015.09.006
Abstract: Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of the crystal lattice structure of organometallic perovskite CH3NH3PbI3 on its electronic transport properties. Both dispersive interactions and spin-orbit coupling are taken into account in describing structural and electronic properties of the system. We consider two different phases of the material, namely the orthorhombic and cubic lattice structures, which are energetically stable at low (< 160 K) and high (> 330 K) temperatures, respectively. The sizable geometrical differences between the two structures in term of lattice parameters, PbI6 octahedral tilts, rotation and deformations, have considerable impact on the transport properties of the material. For example, at zero bias and for all considered electron energies, the cubic phase has a larger transmission than the orthorhombic one, although both show similar electronic densities of states. Depending on the applied voltage, the current in the cubic system can be several orders of magnitude larger as compared to the one obtained for the orthorhombic sample. We attribute this enhancement in the transmission to the presence of extended states in the cubic phase due to the symmetrically shaped and ordered PbI6 octaherdra. (C) 2015 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.784
Times cited: 16
DOI: 10.1016/j.solmat.2015.09.006
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