@article{23473, author = {{Belobo, Didier Belobo and Meier, Torsten}}, issn = {{1367-2630}}, journal = {{New Journal of Physics}}, title = {{{Approximate nonlinear wave solutions of the coupled two-component Gross–Pitaevskii equations with spin–orbit interaction}}}, doi = {{10.1088/1367-2630/abf3ed}}, volume = {{23}}, year = {{2021}}, } @article{22881, author = {{Nguyen, T. T. Nhung and Sollfrank, T. and Tegenkamp, C. and Rauls, E. and Gerstmann, Uwe}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, pages = {{L201408}}, title = {{{Impact of screening and relaxation on weakly coupled two-dimensional heterostructures}}}, doi = {{10.1103/physrevb.103.l201408}}, volume = {{103}}, year = {{2021}}, } @article{25894, abstract = {{Powder X-ray diffraction (XRD) patterns of ordered mesoporous CMK-8 and CMK-9 carbon materials are simulated by geometric modeling. The materials are amorphous at the atomic length scale but exhibit highly symmetric gyroidal structures at the nanometer scale, corresponding to regular, continuous nanopore systems with cubic symmetry. Their structures lead to characteristic low-angle XRD signatures. We introduce a model based on geometrical considerations to simulate CMK-8 and CMK-9 structures with variable volume fraction of carbon (vs. pore volume, i.e., variable 'pore wall thickness'). In addition, we also simulate carbon materials with variable amounts of guest species (e.g., sulfur) residing in their pores. The corresponding XRD patterns are calculated. The carbon volume fraction turns out to have a significant impact on the relative diffraction peak intensities, especially in case of CMK-9 carbon that features a bimodal porosity. Likewise, the presence of guest species in the pores may also strongly affect the relative peak intensities. Our study suggests that careful evaluation of experimental low-angle XRD patterns of (real) CMK-8 or CMK-9 materials offers an opportunity to obtain detailed information about the nanostructural properties in addition to the mere identification of the pore systems geometry.}}, author = {{Schwind, Bertram and Smått, Jan-Henrik and Tiemann, Michael and Weinberger, Christian}}, issn = {{1387-1811}}, journal = {{Microporous and Mesoporous Materials}}, title = {{{Modeling of gyroidal mesoporous CMK-8 and CMK-9 carbon nanostructures and their X-Ray diffraction patterns}}}, doi = {{10.1016/j.micromeso.2020.110330}}, year = {{2021}}, } @article{25897, abstract = {{A comparison of infrared spectroscopic analytical approaches was made in order to assess their applicability for internal structure characterization of SiO2 thin films. Markers for porosity and/or disorder based on the analysis of the asymmetric stretching absorption band of SiO2 between 900−1350 cm−1 were discussed. The shape of this band, which shows a well-defined LO–TO splitting, depends not only on the inherent characteristics of the film under analysis but also on the particular geometry of the IR experiment and the specific surface selection rules of the substrate. Three types of SiO2 thin films with clearly defined porosity ranging from dense films to mesoporous films were investigated by transmission (at different incidence angles), direct specular reflection (at different angles), and diffuse reflection. Two different types of substrate, metallic and semiconducting, were used. The combined effect of substrate and specific technique in the final shape of the band, was discussed, and the efficacy for their applicability to the determination of porosity in thin SiO2 films was critically evaluated.}}, author = {{de los Arcos, Teresa and Müller, Hendrik and Wang, Fuzeng and Damerla, Varun Raj and Hoppe, Christian and Weinberger, Christian and Tiemann, Michael and Grundmeier, Guido}}, issn = {{0924-2031}}, journal = {{Vibrational Spectroscopy}}, title = {{{Review of infrared spectroscopy techniques for the determination of internal structure in thin SiO2 films}}}, doi = {{10.1016/j.vibspec.2021.103256}}, year = {{2021}}, } @article{25893, abstract = {{Tailor-made ordered mesoporous materials bear great potential in numerous fields of application where large interfaces are required. However, the inherent surfacechemical properties of conventional materials, such as silica, carbon or organosilica, poses some limitations with respect to their application. Surface manipulation by functionalization with chemically more reactive groups is one way to improve materials for their desired purpose. Another approach is the design of high surface-area composite materials. The surface manipulation, either by functionalization or by introducing guest species, can be performed selectively. This means that when several distinct, i.e. , hierarchical, types of surfaces or pore systems exist in a material, each of them may be chosen for manipulation. Several strategies can be identified to achieve this goal. Molecules or molecule assemblies can be utilized to temporarily protect pores or surfaces (soft protection), while manipulation occurs at the accessible sites. This approach is a recurring motive in this review and can also be applied to rigid template matrices (hard protection). Furthermore, the size of functionalization agents (size protection) and their reactivity/diffusion (kinetic protection) into the pores can also be utilized to achieve selectivity. In addition, challenges in the synthesis and characterization of selectively manipulated ordered mesoporous materials are discussed.}}, author = {{Tiemann, Michael and Weinberger, Christian}}, issn = {{2196-7350}}, journal = {{Advanced Materials Interfaces}}, title = {{{Selective Modification of Hierarchical Pores and Surfaces in Nanoporous Materials}}}, doi = {{10.1002/admi.202001153}}, year = {{2021}}, } @article{25896, abstract = {{In this report, a flame spray pyrolysis setup has been examined with various in situ extraction methods of particle samples along the flame axis. First, two precursor formulations leading to the formation of iron oxide nanoparticles were used in a standardized SpraySyn burner system, and the final particle outcome was characterized by a broad range of established powder characterization techniques (TEM/HRTEM, SAXS, XRD, BET). The characterization of the powder products evidenced that mostly homogeneous gas-to-particle conversion takes place when applying an acidic precursor solution, whereas the absence of the acid leads to a dominant droplet-to-particle pathway. Our study indicates that a droplet-to-particle-pathway could be present even when processing the acidic formulation. However, even if a secondary pathway might take place in this case as well, it is not dominant and nearly negligible. Subsequently, the in situ particle structure evolution was investigated for the dominant gas-to-particle pathway, and particles were extracted along the flame axis for online SMPS and offline TEM/HRTEM analysis. Due to the highly reactive conditions within the flame (high temperatures, turbulent flow field, high particle number concentrations), the extraction of representative samples from spray flames is challenging. In order to handle the reactive conditions, two extraction techniques were tailored in this report. To extract an aerosol sample within the flame for SMPS measurement, a Hole in a Tube probe was adjusted. Thus, the mobility particle diameter as well as the corresponding distribution widths were obtained at different heights above the burner along the flame axis. For TEM/HRTEM image analysis, particle samples were collected thermophoretically by means of a tailored shutter system. Since all sampling grids were protected until reaching the flame axis and due to the low sampling time, momentary captures of local particle structures could be extracted precisely. The particle morphologies have clearly shown an evolution from spherical and paired particles in the flame center to fractal and compact agglomerates at later synthesis stages.}}, author = {{Tischendorf, R. and Simmler, M. and Weinberger, Christian and Bieber, M. and Reddemann, M. and Fröde, F. and Lindner, J. and Pitsch, H. and Kneer, R. and Tiemann, Michael and Nirschl, H. and Schmid, H.-J.}}, issn = {{0021-8502}}, journal = {{Journal of Aerosol Science}}, title = {{{Examination of the evolution of iron oxide nanoparticles in flame spray pyrolysis by tailored in situ particle sampling techniques}}}, doi = {{10.1016/j.jaerosci.2020.105722}}, year = {{2021}}, } @article{22635, abstract = {{Photodynamic therapy (PDT) using TiO2 nanoparticles has become an important alternative treatment for different types of cancer due to their high photocatalytic activity and high absorption of UV-A light. To potentiate this treatment, we have coated commercial glass plates with TiO2 nanoparticles prepared by the sol–gel method (TiO2-m), which exhibit a remarkable selectivity for the irreversible trapping of cancer cells. The physicochemical properties of the deposited TiO2-m nanoparticle coatings have been characterized by a number of complementary surface-analytical techniques and their interaction with leukemia and healthy blood cells were investigated. Scanning electron and atomic force microscopy verify the formation of a compact layer of TiO2-m nanoparticles. The particles are predominantly in the anatase phase and have hydroxyl-terminated surfaces as revealed by Raman, X-ray photoelectron, and infrared spectroscopy, as well as X-ray diffraction. We find that lymphoblastic leukemia cells adhere to the TiO2-m coating and undergo amoeboid-like migration, whereas lymphocytic cells show distinctly weaker interactions with the coating. This evidences the potential of this nanomaterial coating to selectively trap cancer cells and renders it a promising candidate for the development of future prototypes of PDT devices for the treatment of leukemia and other types of cancers with non-adherent cells.}}, author = {{Garcia Diosa, Jaime Andres and Gonzalez Orive, Alejandro and Weinberger, Christian and Schwiderek, Sabrina and Knust, Steffen and Tiemann, Michael and Grundmeier, Guido and Keller, Adrian and Camargo Amado, Ruben Jesus}}, issn = {{1552-4973}}, journal = {{Journal of Biomedical Materials Research Part B: Applied Biomaterials}}, pages = {{2142–2153}}, title = {{{TiO2 nanoparticle coatings on glass surfaces for the selective trapping of leukemia cells from peripheral blood}}}, doi = {{10.1002/jbm.b.34862}}, volume = {{109}}, year = {{2021}}, } @article{25892, abstract = {{The tetratopic linker 1,1,2,2-tetrakis(4-phosphonophenyl)ethylene (H8TPPE) was used to synthesize the three new porous metal–organic frameworks of composition [M2(H2O)2(H2TPPE)]·xH2O (M = Al3+, Ga3+, Fe3+), denoted as M-CAU-53 under hydrothermal reaction conditions, using the corresponding metal nitrates as starting materials. The crystal structures of the compounds were determined ab initio from powder X-ray diffraction data, revealing small structural differences. Proton conductivity measurements were carried out, indicating different conductivity mechanisms. The differences in proton conductivity could be linked to the individual structures. In addition, a thorough characterization via thermogravimetry, elemental analysis, IR-spectroscopy as well as N2- and H2O-sorption is given.}}, author = {{Steinke, Felix and Javed, Ali and Wöhlbrandt, Stephan and Tiemann, Michael and Stock, Norbert}}, issn = {{1477-9226}}, journal = {{Dalton Transactions}}, pages = {{13572--13579}}, title = {{{New isoreticular phosphonate MOFs based on a tetratopic linker}}}, doi = {{10.1039/d1dt02610k}}, year = {{2021}}, } @article{34024, abstract = {{Abstract Objective External focus (EF) of attention leads to improved balance performance. Consideration of the neuromodulatory effects of EF may inform its clinical utility in addressing neuroplastic impairments after musculoskeletal injuries. We aimed to determine whether electrocortical activity and balance performance changed with attentional foci that prioritized differing sensory feedback and whether changes in electrocortical activity and balance were associated. Methods Individuals who were healthy (n = 15) performed a single-limb balance task under 3 conditions: internal focus (IF), somatosensory focus [EF with a baton (EF-baton)], and visual focus [EF with a laser (EF-laser)]. Electrocortical activity and postural sway were recorded concurrently using electroencephalography and a triaxial force plate. Electroencephalographic signals were decomposed, localized, and clustered to generate power spectral density in θ and α-2 frequency bands. Postural sway signals were analyzed with center-of-pressure sway metrics (eg, area, distance, velocity) and knee angle. The relationship between percent change in clustered brain activity and task performance metrics was assessed. Results Both EF conditions resulted in increased cortical activity and improved balance performance compared to IF. EF-laser had the largest effect, demonstrating increased frontal θ power (d = 0.64), decreased central θ power (d = −0.30), and decreased bilateral motor, bilateral parietal, and occipital α-2 power (d = −1.38 to −4.27) as well as a shorter path distance (d = −0.94) and a deeper (d = 0.70) and less variable (d = −1.15) knee angle than IF. Weak to moderate associations exist between increases in cortical activity and improved balance performance (ρ = 0.405–0.584). Conclusions EF resulted in increased cortical activity associated with cognitive, motor, somatosensory, and visual processing. EF-laser, which prioritized visual feedback, had the largest and broadest effects. Changes in cortical activity resulting from EF were independently associated with improved balance performance. Impact This study demonstrates that goal-oriented attention results in functional increases in brain activity compared to internally directed self-focus. These results suggest EF may target neurophysiologic impairments and improve balance in clinical populations. }}, author = {{Sherman, David A and Lehmann, Tim and Baumeister, Jochen and Gokeler, Alli and Donovan, Luke and Norte, Grant E}}, issn = {{0031-9023}}, journal = {{Physical Therapy}}, keywords = {{Physical Therapy, Sports Therapy and Rehabilitation}}, publisher = {{Oxford University Press (OUP)}}, title = {{{External Focus of Attention Influences Cortical Activity Associated with Single Limb Balance Performance}}}, doi = {{10.1093/ptj/pzab223}}, year = {{2021}}, } @article{32434, abstract = {{Whereas initial findings have already identified cortical patterns accompanying proprioceptive deficiencies in patients after anterior cruciate ligament reconstruction (ACLR), little is known about compensatory sensorimotor mechanisms for re-establishing postural control. Therefore, the aim of the present study was to explore leg dependent patterns of cortical contributions to postural control in patients 6 weeks following ACLR. A total of 12 patients after ACLR (25.1 ± 3.2 years, 178.1 ± 9.7 cm, 77.5 ± 14.4 kg) and another 12 gender, age, and activity matched healthy controls participated in this study. All subjects performed 10 × 30 s. single leg stances on each leg, equipped with 64-channel mobile electroencephalography (EEG). Postural stability was quantified by area of sway and sway velocity. Estimations of the weighted phase lag index were conducted as a cortical measure of functional connectivity. The findings showed significant group × leg interactions for increased functional connectivity in the anterior cruciate ligament (ACL) injured leg, predominantly including fronto−parietal [F(1, 22) = 8.41, p ≤ 0.008, η2 = 0.28], fronto−occipital [F(1, 22) = 4.43, p ≤ 0.047, η2 = 0.17], parieto−motor [F(1, 22) = 10.30, p ≤ 0.004, η2 = 0.32], occipito−motor [F(1, 22) = 5.21, p ≤ 0.032, η2 = 0.19], and occipito−parietal [F(1, 22) = 4.60, p ≤ 0.043, η2 = 0.17] intra−hemispherical connections in the contralateral hemisphere and occipito−motor [F(1, 22) = 7.33, p ≤ 0.013, η2 = 0.25] on the ipsilateral hemisphere to the injured leg. Higher functional connectivity in patients after ACLR, attained by increased emphasis of functional connections incorporating the somatosensory and visual areas, may serve as a compensatory mechanism to control postural stability of the injured leg in the early phase of rehabilitation. These preliminary results may help to develop new neurophysiological assessments for detecting functional deficiencies after ACLR in the future.}}, author = {{Lehmann, Tim and Büchel, Daniel and Mouton, Caroline and Gokeler, Alli and Seil, Romain and Baumeister, Jochen}}, issn = {{1662-5161}}, journal = {{Frontiers in Human Neuroscience}}, keywords = {{Behavioral Neuroscience, Biological Psychiatry, Psychiatry and Mental health, Neurology, Neuropsychology and Physiological Psychology}}, publisher = {{Frontiers Media SA}}, title = {{{Functional Cortical Connectivity Related to Postural Control in Patients Six Weeks After Anterior Cruciate Ligament Reconstruction}}}, doi = {{10.3389/fnhum.2021.655116}}, volume = {{15}}, year = {{2021}}, } @article{32435, abstract = {{Abstract Mobile Electroencephalography (EEG) provides insights into cortical contributions to postural control. Although changes in theta (4–8 Hz) and alpha frequency power (8–12 Hz) were shown to reflect attentional and sensorimotor processing during balance tasks, information about the effect of stance leg on cortical processing related to postural control is lacking. Therefore, the aim was to examine patterns of cortical activity during single-leg stance with varying surface stability. EEG and force plate data from 21 healthy males (22.43 ± 2.23 years) was recorded during unipedal stance (left/right) on a stable and unstable surface. Using source-space analysis, power spectral density was analyzed in the theta, alpha-1 (8–10 Hz) and alpha-2 (10–12 Hz) frequency bands. Repeated measures ANOVA with the factors leg and surface stability revealed significant interaction effects in the left (p = 0.045, ηp2 = 0.13) and right motor clusters (F = 16.156; p = 0.001, ηp2 = 0.41). Furthermore, significant main effects for surface stability were observed for the fronto-central cluster (theta), left and right motor (alpha-1), as well as for the right parieto-occipital cluster (alpha-1/alpha-2). Leg dependent changes in alpha-2 power may indicate lateralized patterns of cortical processing in motor areas during single-leg stance. Future studies may therefore consider lateralized patterns of cortical activity for the interpretation of postural deficiencies in unilateral lower limb injuries.}}, author = {{Büchel, Daniel and Lehmann, Tim and Ullrich, Sarah and Cockcroft, John and Louw, Quinette and Baumeister, Jochen}}, issn = {{0014-4819}}, journal = {{Experimental Brain Research}}, keywords = {{General Neuroscience}}, number = {{4}}, pages = {{1193--1202}}, publisher = {{Springer Science and Business Media LLC}}, title = {{{Stance leg and surface stability modulate cortical activity during human single leg stance}}}, doi = {{10.1007/s00221-021-06035-6}}, volume = {{239}}, year = {{2021}}, } @article{35626, author = {{Büchel, Daniel and Lehmann, Tim and Sandbakk, Øyvind and Baumeister, Jochen}}, issn = {{2045-2322}}, journal = {{Scientific Reports}}, keywords = {{Multidisciplinary}}, number = {{1}}, publisher = {{Springer Science and Business Media LLC}}, title = {{{EEG‑derived brain graphs are reliable measures for exploring exercise‑induced changes in brain networks}}}, doi = {{10.1038/s41598-021-01494-x}}, volume = {{11}}, year = {{2021}}, } @article{43016, author = {{Möhring, Julia and Krumhöfner, Anika and Gräfin von Plettenberg, Elisabeth Gudila Sophia Ida Maria}}, journal = {{-}}, publisher = {{Reinhard Mohn Stiftung, Kreissportbund Gütersloh e.V., Bezirksregierung Detmold}}, title = {{{Bewegungsförderung in Ganztagsschulen}}}, year = {{2021}}, } @article{22310, author = {{Neufeld, Sergej and Bocchini, Adriana and Schmidt, Wolf Gero}}, issn = {{2475-9953}}, journal = {{Physical Review Materials}}, title = {{{Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory}}}, doi = {{10.1103/physrevmaterials.5.064407}}, year = {{2021}}, } @article{22008, author = {{Plaickner, Julian and Speiser, Eugen and Braun, Christian and Schmidt, Wolf Gero and Esser, Norbert and Sanna, Simone}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, title = {{{Surface localized phonon modes at the Si(553)-Au nanowire system}}}, doi = {{10.1103/physrevb.103.115441}}, year = {{2021}}, } @article{40244, author = {{Meier, Lukas and Schmidt, Wolf Gero}}, issn = {{0370-1972}}, journal = {{physica status solidi (b)}}, keywords = {{Condensed Matter Physics, Electronic, Optical and Magnetic Materials}}, number = {{1}}, publisher = {{Wiley}}, title = {{{GaInP/AlInP(001) Interfaces from Density Functional Theory}}}, doi = {{10.1002/pssb.202100462}}, volume = {{259}}, year = {{2021}}, } @article{22009, author = {{Ruiz Alvarado, Isaac Azahel and Karmo, Marsel and Runge, Erich and Schmidt, Wolf Gero}}, issn = {{2470-1343}}, journal = {{ACS Omega}}, pages = {{6297--6304}}, title = {{{InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory}}}, doi = {{10.1021/acsomega.0c06019}}, year = {{2021}}, } @article{22960, abstract = {{We perform a theoretical analysis of the structural and electronic properties of sodium potassium niobate K1-xNaxNbO3 in the orthorhombic room-temperature phase, based on density-functional theory in combination with the supercell approach. Our results for x=0 and x=0.5 are in very good agreement with experimental measurements and establish that the lattice parameters decrease linearly with increasing Na contents, disproving earlier theoretical studies based on the virtual-crystal approximation that claimed a highly nonlinear behavior with a significant structural distortion and volume reduction in K0.5Na0.5NbO3 compared to both end members of the solid solution. Furthermore, we find that the electronic band gap varies very little between x=0 and x=0.5, reflecting the small changes in the lattice parameters.}}, author = {{Bidaraguppe Ramesh, Nithin and Schmidt, Falko and Schindlmayr, Arno}}, issn = {{1434-6036}}, journal = {{The European Physical Journal B}}, number = {{8}}, publisher = {{EDP Sciences, Società Italiana di Fisica and Springer}}, title = {{{Lattice parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory}}}, doi = {{10.1140/epjb/s10051-021-00179-8}}, volume = {{94}}, year = {{2021}}, } @article{22761, author = {{Friedrich, Christoph and Blügel, Stefan and Schindlmayr, Arno}}, issn = {{2469-9969}}, journal = {{Physical Review B}}, number = {{3}}, publisher = {{American Physical Society}}, title = {{{Erratum: Efficient implementation of the GW approximation within the all-electron FLAPW method [Phys. Rev. B 81, 125102 (2010)]}}}, doi = {{10.1103/PhysRevB.104.039901}}, volume = {{104}}, year = {{2021}}, } @article{37334, abstract = {{Uniaxial anisotropy in nonlinear birefringent crystals limits the efficiency of nonlinear optical interactions and breaks the spatial symmetry of light generated in the parametric down-conversion (PDC) process. Therefore, this effect is usually undesirable and must be compensated for. However, high gain may be used to overcome the destructive role of anisotropy in order to generate bright two-mode correlated twin-beams. In this work, we provide a rigorous theoretical description of the spatial properties of bright squeezed light in the presence of strong anisotropy. We investigate a single crystal and a system of two crystals with an air gap (corresponding to a nonlinear SU(1,1) interferometer) and demonstrate the generation of bright correlated twin-beams in such configurations at high gain due to anisotropy. We explore the mode structure of the generated light and show how anisotropy, together with crystal spacing, can be used for radiation shaping.}}, author = {{Riabinin, M. and Sharapova, Polina and Meier, Torsten}}, issn = {{1094-4087}}, journal = {{Optics Express}}, keywords = {{Atomic and Molecular Physics, and Optics}}, number = {{14}}, pages = {{21876--21890}}, publisher = {{Optica Publishing Group}}, title = {{{Bright correlated twin-beam generation and radiation shaping in high-gain parametric down-conversion with anisotropy}}}, doi = {{10.1364/oe.424977}}, volume = {{29}}, year = {{2021}}, }