@article{46023,
  abstract     = {{<jats:p>This article presents the potential-dependent adsorption of two proteins, bovine serum albumin (BSA) and lysozyme (LYZ), on Ti6Al4V alloy at pH 7.4 and 37 °C. The adsorption process was studied on an electropolished alloy under cathodic and anodic overpotentials, compared to the open circuit potential (OCP). To analyze the adsorption process, various complementary interface analytical techniques were employed, including PM-IRRAS (polarization-modulation infrared reflection-absorption spectroscopy), AFM (atomic force microscopy), XPS (X-ray photoelectron spectroscopy), and E-QCM (electrochemical quartz crystal microbalance) measurements. The polarization experiments were conducted within a potential range where charging of the electric double layer dominates, and Faradaic currents can be disregarded. The findings highlight the significant influence of the interfacial charge distribution on the adsorption of BSA and LYZ onto the alloy surface. Furthermore, electrochemical analysis of the protein layers formed under applied overpotentials demonstrated improved corrosion protection properties. These studies provide valuable insights into protein adsorption on titanium alloys under physiological conditions, characterized by varying potentials of the passive alloy.</jats:p>}},
  author       = {{Duderija, Belma and González-Orive, Alejandro and Ebbert, Christoph and Neßlinger, Vanessa and Keller, Adrian and Grundmeier, Guido}},
  issn         = {{1420-3049}},
  journal      = {{Molecules}},
  keywords     = {{Chemistry (miscellaneous), Analytical Chemistry, Organic Chemistry, Physical and Theoretical Chemistry, Molecular Medicine, Drug Discovery, Pharmaceutical Science}},
  number       = {{13}},
  publisher    = {{MDPI AG}},
  title        = {{{Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V Alloy}}},
  doi          = {{10.3390/molecules28135109}},
  volume       = {{28}},
  year         = {{2023}},
}

@article{51167,
  author       = {{Duderija, B. and Sahin, F. and Meinderink, D. and Calderón-Gómez, J.C. and Schmidt, H.C. and Homberg, W. and Grundmeier, G. and González-Orive, A.}},
  issn         = {{2666-3309}},
  journal      = {{Journal of Advanced Joining Processes}},
  keywords     = {{Mechanical Engineering, Mechanics of Materials, Engineering (miscellaneous), Chemical Engineering (miscellaneous)}},
  publisher    = {{Elsevier BV}},
  title        = {{{Electropolymerization of acrylic acid on steel for enhanced joining by plastic deformation}}},
  doi          = {{10.1016/j.jajp.2023.100181}},
  volume       = {{9}},
  year         = {{2023}},
}

@article{45598,
  author       = {{Meier, Heiko and Sennefelder, Lisa}},
  journal      = {{markt&wirtschaft}},
  number       = {{6}},
  pages        = {{32--33}},
  publisher    = {{PBL Media Verlag}},
  title        = {{{Gesundheitsmanagement: Gesunde Mitarbeiter - gesunder Betrieb?}}},
  year         = {{2023}},
}

@inproceedings{47527,
  author       = {{Sennefelder, Lisa}},
  location     = {{Bochum}},
  title        = {{{Sportliche Angebote zur Förderung von Vertrauen in öffentlichen Verwaltungen}}},
  year         = {{2023}},
}

@article{52122,
  author       = {{Ali, Usman and Holthaus, Martin and Meier, Torsten}},
  issn         = {{2643-1564}},
  journal      = {{Physical Review Research}},
  keywords     = {{General Physics and Astronomy}},
  number       = {{4}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Chirped Bloch-harmonic oscillations in a parametrically forced optical lattice}}},
  doi          = {{10.1103/physrevresearch.5.043152}},
  volume       = {{5}},
  year         = {{2023}},
}

@misc{46779,
  author       = {{Sennefelder, Lisa}},
  booktitle    = {{Sport und Gesellschaft}},
  number       = {{3}},
  pages        = {{319--323 }},
  title        = {{{Rezension zu: Bette, K.-H. & Kühnle, F.: Flitzer im Sport – Zur Sozialfigur des Störenfrieds}}},
  volume       = {{20}},
  year         = {{2023}},
}

@article{52345,
  abstract     = {{Photoactive chromium(III) complexes saw a conceptual breakthrough with the discovery of the prototypical molecular ruby mer-[Cr(ddpd)2]3+ (ddpd = N,N′-dimethyl-N,N′-dipyridin-2-ylpyridine-2,6-diamine), which shows intense long-lived near-infrared (NIR) phosphorescence from metal-centered spin-flip states. In contrast to the numerous studies on chromium(III) photophysics, only 10 luminescent molybdenum(III) complexes have been reported so far. Here, we present the synthesis and characterization of mer-MoX3(ddpd) (1, X = Cl; 2, X = Br) and cisfac-[Mo(ddpd)2]3+ (cisfac-[3]3+), an isomeric heavy homologue of the prototypical molecular ruby. For cisfac-[3]3+, we found strong zero-field splitting using magnetic susceptibility measurements and electron paramagnetic resonance spectroscopy. Electronic spectra covering the spin-forbidden transitions show that the spin-flip states in mer-1, mer-2, and cisfac-[3]3+ are much lower in energy than those in comparable chromium(III) compounds. While all three complexes show weak spin-flip phosphorescence in NIR-II, the emission of cisfac-[3]3+ peaking at 1550 nm is particularly low in energy. Femtosecond transient absorption spectroscopy reveals a short excited-state lifetime of 1.4 ns, 6 orders of magnitude shorter than that of mer-[Cr(ddpd)2]3+. Using density functional theory and ab initio multireference calculations, we break down the reasons for this disparity and derive principles for the design of future stable photoactive molybdenum(III) complexes.}},
  author       = {{Kitzmann, Winald R. and Hunger, David and Reponen, Antti-Pekka M. and Förster, Christoph and Schoch, Roland and Bauer, Matthias and Feldmann, Sascha and van Slageren, Joris and Heinze, Katja}},
  issn         = {{0020-1669}},
  journal      = {{Inorganic Chemistry}},
  keywords     = {{Inorganic Chemistry, Physical and Theoretical Chemistry}},
  number       = {{39}},
  pages        = {{15797--15808}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby}}},
  doi          = {{10.1021/acs.inorgchem.3c02186}},
  volume       = {{62}},
  year         = {{2023}},
}

@article{52358,
  author       = {{Diederich, Malte and Spatz, Verena and Bauer, Anna Brigitte}},
  journal      = {{Phydid B, Didaktik der Physik, Beiträge zur DPG-Frühjahrstagung (2022)}},
  title        = {{{Auswirkungen einer Online-Intervention (Mindset, Lerntechniken) auf den Studieneinstieg}}},
  year         = {{2023}},
}

@article{52542,
  abstract     = {{<jats:title>Abstract</jats:title><jats:p>We report on so‐called “hidden FLPs” (FLP: frustrated Lewis pair) consisting of a phosphorus ylide featuring a group 13 fragment in the <jats:italic>ortho</jats:italic> position of a phenyl ring scaffold to form five‐membered ring structures. Although the formation of the Lewis acid/base adducts was observed in the solid state, most of the title compounds readily react with carbon dioxide to provide stable insertion products. Strikingly, 0.3–3.0 mol% of the reported aluminum and gallium/carbon‐based ambiphiles catalyze the reduction of CO<jats:sub>2</jats:sub> to methanol with satisfactory high selectivity and yields using pinacol borane as stoichiometric reduction equivalent. Comprehensive computational studies provided valuable mechanistic insights and shed more light on activity differences.</jats:p>}},
  author       = {{Krämer, Felix and Paradies, Jan and Fernández, Israel and Breher, Frank}},
  issn         = {{0947-6539}},
  journal      = {{Chemistry – A European Journal}},
  keywords     = {{General Chemistry, Catalysis, Organic Chemistry}},
  number       = {{5}},
  publisher    = {{Wiley}},
  title        = {{{Quo Vadis CO<sub>2</sub> Activation: Catalytic Reduction of CO<sub>2</sub> to Methanol Using Aluminum and Gallium/Carbon‐based Ambiphiles}}},
  doi          = {{10.1002/chem.202303380}},
  volume       = {{30}},
  year         = {{2023}},
}

@article{53170,
  abstract     = {{<jats:title>Abstract</jats:title><jats:p>Coating medical implants with antibacterial polymers may prevent postoperative infections which are a common issue for conventional titanium implants and can even lead to implant failure. Easily applicable diblock copolymers are presented that form polymer brushes via “grafting to” mechanism on titanium and equip the modified material with antibacterial properties. The polymers carry quaternized pyridinium units to combat bacteria and phosphonic acid groups which allow the linear chains to be anchored to metal surfaces in a convenient coating process. The polymers are synthesized via reversible‐addition‐fragmentation‐chain‐transfer (RAFT) polymerization and postmodifications and are characterized using NMR spectroscopy and SEC. Low grafting densities are a major drawback of the “grafting to” approach compared to “grafting from”. Thus, the number of phosphonic acid groups in the anchor block are varied to investigate and optimize the surface binding. Modified titanium surfaces are examined regarding their composition, wetting behavior, streaming potential, and coating stability. Evaluation of the antimicrobial properties revealed reduced bacterial adhesion and biofilm formation for certain polymers, albeit the cell biocompatibility against human gingival fibroblasts is also impaired. The presented findings show the potential of easy‐to‐apply polymer coatings and aid in designing next‐generation implant surface modifications.</jats:p>}},
  author       = {{Methling, Rafael and Dückmann, Oliver and Simon, Frank and Wolf‐Brandstetter, Cornelia and Kuckling, Dirk}},
  issn         = {{1438-7492}},
  journal      = {{Macromolecular Materials and Engineering}},
  keywords     = {{Materials Chemistry, Polymers and Plastics, Organic Chemistry, General Chemical Engineering}},
  number       = {{8}},
  publisher    = {{Wiley}},
  title        = {{{Antimicrobial Brushes on Titanium via “Grafting to” Using Phosphonic Acid/Pyridinium Containing Block Copolymers}}},
  doi          = {{10.1002/mame.202200665}},
  volume       = {{308}},
  year         = {{2023}},
}

@article{53166,
  abstract     = {{<jats:p>The Knoevenagel reaction is a classic reaction in organic chemistry for the formation of C-C bonds. In this study, various catalytic monomers for Knoevenagel reactions were synthesized and polymerized via photolithography to form polymeric gel dots with a composition of 90% catalyst, 9% gelling agent and 1% crosslinker. Furthermore, these gel dots were inserted into a microfluidic reactor (MFR) and the conversion of the reaction using gel dots as catalysts in the MFR for 8 h at room temperature was studied. The gel dots containing primary amines showed a better conversion of about 83–90% with aliphatic aldehyde and 86–100% with aromatic aldehyde, compared to the tertiary amines (52–59% with aliphatic aldehyde and 77–93% with aromatic aldehydes) which resembles the reactivity of the amines. Moreover, the addition of polar solvent (water) in the reaction mixture and the swelling properties of the gel dots by altering the polymer backbone showed a significant enhancement in the conversion of the reaction, due to the increased accessibility of the catalytic sites in the polymeric network. These results suggested the primary-amine-based catalysts facilitate better conversion compared to tertiary amines and the reaction solvent had a significant influence on organocatalysis to improve the efficiency of MFR.</jats:p>}},
  author       = {{Killi, Naresh and Bartenbach, Julian and Kuckling, Dirk}},
  issn         = {{2310-2861}},
  journal      = {{Gels}},
  keywords     = {{Knoevenagel reaction, organocatalysis, polymeric gel dots, microfluidic reactions, polymeric networks}},
  number       = {{3}},
  publisher    = {{MDPI AG}},
  title        = {{{Polymeric Networks Containing Amine Derivatives as Organocatalysts for Knoevenagel Reaction within Continuously Driven Microfluidic Reactors}}},
  doi          = {{10.3390/gels9030171}},
  volume       = {{9}},
  year         = {{2023}},
}

@phdthesis{53434,
  abstract     = {{Im Rahmen dieser Dissertation wurden Katalysatoren, welche auf der thermischen Zersetzung von metallorganischen Gerüstverbindungen basieren, mittels Röntgenabsorptionsspektroskopie (XAS) und Röntgenemissionsspektroskopie (XES) untersucht. Durch diesen synthetischen Ansatz können hochdisperse Ni-basierte Katalysatoren eingebettet in einer Kohlenstoffmatrix gewonnen werden, welche für die Methanisierung von CO2 Einsatz finden. Diese sollen eine hohe Stabilität gegenüber Wasserstoffausfällen aufweisen, welche bedingt durch Wetterfluktuationen in der Gewinnung von grünem Wasserstoff auftreten. Um ein derartiges System gezielt gestalten zu können, ist ein detailliertes Verständnis zugrundeliegender chemischer Mechanismen und damit einhergehend elektronischer Strukturen der Katalysatorsysteme notwendig. Durch die detaillierte Analyse der Katalysator-Vorstufen mittels XAS konnte gezeigt werden, dass auch unter reduktiven Bedingungen in der thermischen Zersetzung Spuren von Ni(II) vorliegen und keine reine Nifcc-Struktur erreicht werden konnte. Eine detaillierte Auswertung der gleichen Präkatalysatoren mittels XES konnte durch eine neuartige Kombination von HERFD-XANES, theoretischer Berechnungen und VtC-XES einen eindeutigen Beweis für das Vorhandensein der gewünschten Kohlenstoffmatrix sowie Spuren von NiO im Präkatalysator liefern, welche sich vorteilhaft auf die spätere Aktivität im finalen Katalysator auswirken. Abschließend konnte mittels einer in-situ Untersuchung der Temperaturbereich, in dem sich die aktive Katalysatorspezies ausbildet, auf 80 bis 200 C eingegrenzt werden. Schließlich konnte ein eindeutiger Zusammenhang zwischen dem Verlust einer stabilisierenden Kohlenstoffschicht und einem Rückgang der Aktivität belegt werden.}},
  author       = {{Strübbe, Sven}},
  pages        = {{198}},
  publisher    = {{Universitätsbibliothek Paderborn}},
  title        = {{{Investigations of Ni-based methanation catalysts under dynamic conditions via hard X-ray spectroscopy}}},
  doi          = {{10.17619/UNIPB/1-1752}},
  year         = {{2023}},
}

@article{49607,
  abstract     = {{In this work, we utilize thin dielectric meta-atoms placed on a silver substrate to efficiently enhance and manipulate the third-harmonic generation. We theoretically and experimentally reveal that when the structural symmetry of the meta-atom is incompatible with the lattice symmetry of an array, some generalized nonlinear geometric phases appear, which offers new possibilities for harmonic generation control beyond the accessible symmetries governed by the selection rule. The underlying mechanism is attributed to the modified rotation of the effective principal axis of a dense meta-atom array, where the strong coupling among the units gives rise to a generalized linear geometric phase modulation of the pump light. Therefore, nonlinear geometric phases carried by third-harmonic emissions are the natural result of the wave-mixing process among the modes excited at the fundamental frequency. This mechanism further points out a new strategy to predict the nonlinear geometric phases delivered by the nanostructures according to their linear responses. Our design is simple and efficient and offers alternatives for the nonlinear meta-devices that are capable of flexible photon generation and manipulation.}},
  author       = {{Liu, Bingyi and Geromel, René and Su, Zhaoxian and Guo, Kai and Wang, Yongtian and Guo, Zhongyi and Huang, Lingling and Zentgraf, Thomas}},
  issn         = {{2330-4022}},
  journal      = {{ACS Photonics}},
  keywords     = {{Electrical and Electronic Engineering, Atomic and Molecular Physics, and Optics, Biotechnology, Electronic, Optical and Magnetic Materials}},
  number       = {{12}},
  pages        = {{4357--4366}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Nonlinear Dielectric Geometric-Phase Metasurface with Simultaneous Structure and Lattice Symmetry Design}}},
  doi          = {{10.1021/acsphotonics.3c01163}},
  volume       = {{10}},
  year         = {{2023}},
}

@article{53568,
  author       = {{Weiler, David and Burde , Jan-Philipp and Große-Heilmann, Rike Isabel and Riese, Josef and Schubatzky, Thomas}},
  issn         = {{1606-3015}},
  journal      = {{Plus Lucis}},
  number       = {{3}},
  pages        = {{4 -- 8}},
  title        = {{{Einsatzmöglichkeiten von digitalen Medien im Physikunterricht - eine Übersicht}}},
  year         = {{2023}},
}

@article{52344,
  abstract     = {{Macrocyclization reactions are still challenging due to competing oligomerization, which requires the use of small substrate concentrations. Here, the cationic tungsten imido and tungsten oxo alkylidene N-heterocyclic carbene complexes [[W(N-2,6-Cl2-C6H3)(CHCMe2Ph(OC6F5)(pivalonitrile)(IMes)+ B(ArF)4−] (W1) and [W(O)(CHCMe2Ph(OCMe(CF3)2)(IMes)(CH3CN)+ B(ArF)4−] (W2) (IMes=1,3-dimesitylimidazol-2-ylidene; B(ArF)4−=tetrakis(3,5-bis(trifluoromethyl)phenyl borate) have been immobilized inside the pores of ordered mesoporous silica (OMS) with pore diameters of 3.3 and 6.8 nm, respectively, using a pore-selective immobilization protocol. X-ray absorption spectroscopy of W1@OMS showed that even though the catalyst structure is contracted due to confinement by the mesopores, both the oxidation state and structure of the catalyst stayed intact upon immobilization. Catalytic testing with four differently sized α,ω-dienes revealed a dramatically increased macrocyclization (MC) and Z-selectivity of the supported catalysts compared to the homogenous progenitors, allowing high substrate concentrations of 25 mM. With the supported complexes, a maximum increase in MC-selectivity from 27 to 81 % and in Z-selectivity from 17 to 34 % was achieved. In general, smaller mesopores exhibited a stronger confinement effect. A comparison of the two supported tungsten-based catalysts showed that W1@OMS possesses a higher MC-selectivity, while W2@OMS exhibits a higher Z-selectivity which can be rationalized by the structures of the catalysts.}},
  author       = {{Ziegler, Felix and Bruckner, Johanna R. and Nowakowski, Michał and Bauer, Matthias and Probst, Patrick and Atwi, Boshra and Buchmeiser, Michael R.}},
  issn         = {{1867-3880}},
  journal      = {{ChemCatChem}},
  keywords     = {{Inorganic Chemistry, Organic Chemistry, Physical and Theoretical Chemistry, Catalysis}},
  number       = {{21}},
  publisher    = {{Wiley}},
  title        = {{{Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene <i>N</i>‐Heterocyclic Carbene Complexes}}},
  doi          = {{10.1002/cctc.202300871}},
  volume       = {{15}},
  year         = {{2023}},
}

@article{42679,
  abstract     = {{The Saharan desert ant Cataglyphis bombycina is densely covered with shiny silver setae (hair-like structures). Their appearance was explained by geometric optics and total internal reflection. The setae also increase the emissivity of the ant, as they form an effective medium. This work provides additional data on microstructural details of the setae that are used to simulate the scattering of an individual seta to explain their influence on the optical properties. This is achieved by characterization of their structure using light microscopy and scanning/transmission electron microscopy. How the microstructural features influence scattering is investigated wave-optically within the limits of finite-difference time-domain simulations from the ultraviolet to the mid-infrared spectral range to elucidate the optical effects beyond ray optics and effective medium theory. The results show that Mie scattering plays an important role in protecting the ant from solar radiation and could be relevant for its thermal tolerance.}},
  author       = {{Schwind, Bertram and Wu, Xia and Tiemann, Michael and Fabritius, Helge-Otto}},
  issn         = {{0740-3224}},
  journal      = {{Journal of the Optical Society of America B}},
  keywords     = {{Atomic and Molecular Physics, and Optics, Statistical and Nonlinear Physics}},
  number       = {{3}},
  pages        = {{B49 -- B58}},
  publisher    = {{Optica Publishing Group}},
  title        = {{{Broadband Mie scattering effects by structural features of setae from the Saharan silver ant Cataglyphis bombycina}}},
  doi          = {{10.1364/josab.474899}},
  volume       = {{40}},
  year         = {{2023}},
}

@article{39976,
  abstract     = {{The context of the study is the increasing digitalisation of the living environment of primary school students, which is to be introduced into primary schools according to theoretical and educational policy guidelines. In this regard, further teacher
training on digital media in classrooms are particularly relevant, on the one hand to promote teachers’ digital-related pedagogical knowledge and content knowledge (DPaCK). On the other hand, studies also reveal positive correlations among teacher training, teaching activities, and students’ learning outcomes. In-service teacher training courses with adaptive support by a trainer in particular have
proven to be effective. Against the background of various research studies on professional development of teachers, a corresponding model of tripartite learning outcomes has been established and serves as a broad theoretical framework. However, the specific relationship between in-service teacher training with adaptive support, DPaCK, and computational thinking of primary school students in the context of the German primary school subject Sachunterricht has not been sufficiently studied. Therefore, the following research questions can be derived: (1) To what extent does training with adaptive support on the topic of learning robots contribute to the development of teachers’ DPaCK? (2) Which effects can be ascertained on the students’ computational thinking in technology-related Sachunterricht? To investigate this relationship, an intervention study in a pre-post design with an experimental group, a control group, and a baseline is appropriate. As results are not yet available at this point, the present paper focuses on the presentation of the theoretical background and empirical approaches.}},
  author       = {{Janicki, Nicole and Tenberge, Claudia}},
  journal      = {{Australasian Journal of Technology Education}},
  keywords     = {{technology education, teacher professionalisation, Computational Thinking, digitalization, learning robots}},
  title        = {{{Technology education in elementary school using the example of 'learning robots' – development and evaluation of an in-service teacher training concept}}},
  doi          = {{https://doi.org/10.15663/ajte.v9.i0.103}},
  volume       = {{9}},
  year         = {{2023}},
}

@article{54852,
  abstract     = {{<jats:p>The crystal family of potassium titanyl phosphate (KTiOPO4) is a promising material group for applications in quantum and nonlinear optics. The fabrication of low-loss optical waveguides, as well as high-grade periodically poled ferroelectric domain structures, requires a profound understanding of the material properties and crystal structure. In this regard, Raman spectroscopy offers the possibility to study and visualize domain structures, strain, defects, and the local stoichiometry, which are all factors impacting device performance. However, the accurate interpretation of Raman spectra and their changes with respect to extrinsic and intrinsic defects requires a thorough assignment of the Raman modes to their respective crystal features, which to date is only partly conducted based on phenomenological modelling. To address this issue, we calculated the phonon spectra of potassium titanyl phosphate and the related compounds rubidium titanyl phosphate (RbTiOPO4) and potassium titanyl arsenate (KTiOAsO4) based on density functional theory and compared them with experimental data. Overall, this allows us to assign various spectral features to eigenmodes of lattice substructures with improved detail compared to previous assignments. Nevertheless, the analysis also shows that not all features of the spectra can unambigiously be explained yet. A possible explanation might be that defects or long range fields not included in the modeling play a crucial rule for the resulting Raman spectrum. In conclusion, this work provides an improved foundation into the vibrational properties in the KTiOPO4 material family.</jats:p>}},
  author       = {{Neufeld, Sergej and Gerstmann, Uwe and Padberg, Laura and Eigner, Christof and Berth, Gerhard and Silberhorn, Christine and Eng, Lukas M. and Schmidt, Wolf Gero and Rüsing, Michael}},
  issn         = {{2073-4352}},
  journal      = {{Crystals}},
  number       = {{10}},
  publisher    = {{MDPI AG}},
  title        = {{{Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family}}},
  doi          = {{10.3390/cryst13101423}},
  volume       = {{13}},
  year         = {{2023}},
}

@article{54854,
  abstract     = {{<jats:p>Batteries based on heavier alkali ions are considered promising candidates to substitute for current Li-based technologies. In this theoretical study, we characterize the structural properties of a novel material, i.e., F-doped RbTiOPO4 (RbTiPO4F, RTP:F), and discuss aspects of its electrochemical performance in Rb-ion batteries (RIBs) using density functional theory (DFT). According to our calculations, RTP:F is expected to retain the so-called KTiOPO4 (KTP)-type structure, with lattice parameters of 13.236 Å, 6.616 Å, and 10.945 Å. Due to the doping with F, the crystal features eight extra electrons per unit cell, whereby each of these electrons is trapped by one of the surrounding Ti atoms in the cell. Notably, the ground state of the system corresponds to a ferromagnetic spin configuration (i.e., S=4). The deintercalation of Rb leads to the oxidation of the Ti atoms in the cell (i.e., from Ti3+ to Ti4+) and to reduced magnetic moments. The material promises interesting electrochemical properties for the cathode: rather high average voltages above 2.8 V and modest volume shrinkages below 13% even in the fully deintercalated case are predicted.</jats:p>}},
  author       = {{Bocchini, Adriana and Xie, Yingjie and Schmidt, Wolf Gero and Gerstmann, Uwe}},
  issn         = {{2073-4352}},
  journal      = {{Crystals}},
  number       = {{1}},
  publisher    = {{MDPI AG}},
  title        = {{{Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles}}},
  doi          = {{10.3390/cryst14010005}},
  volume       = {{14}},
  year         = {{2023}},
}

@article{54853,
  abstract     = {{<jats:p>The nitrogen-vacancy (NV) centers (NCVSi)− in 4H silicon carbide (SiC) constitute an ensemble of spin S = 1 solid state qubits interacting with the surrounding 14N and 29Si nuclei. As quantum applications based on a polarization transfer from the electron spin to the nuclei require the knowledge of the electron–nuclear interaction parameters, we have used high-frequency (94 GHz) electron–nuclear double resonance spectroscopy combined with first-principles density functional theory to investigate the hyperfine and nuclear quadrupole interactions of the basal and axial NV centers. We observed that the four inequivalent NV configurations (hk, kh, hh, and kk) exhibit different electron–nuclear interaction parameters, suggesting that each NV center may act as a separate optically addressable qubit. Finally, we rationalized the observed differences in terms of distinctions in the local atomic structures of the NV configurations. Thus, our results provide the basic knowledge for an extension of quantum protocols involving the 14N nuclear spin.</jats:p>}},
  author       = {{Murzakhanov, F. F. and Sadovnikova, M. A. and Mamin, G. V. and Nagalyuk, S. S. and von Bardeleben, H. J. and Schmidt, Wolf Gero and Biktagirov, Timur and Gerstmann, Uwe and Soltamov, V. A.}},
  issn         = {{0021-8979}},
  journal      = {{Journal of Applied Physics}},
  number       = {{12}},
  publisher    = {{AIP Publishing}},
  title        = {{{14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study}}},
  doi          = {{10.1063/5.0170099}},
  volume       = {{134}},
  year         = {{2023}},
}