@article{33372, abstract = {{Academics may actively respond to the expectations of the academic status market, which have largely been shaped by the World University Rankings (WURs). This study empirically examines how academics’ citation patterns have changed in response to the rise of an “evaluation environment” in academia. We regard the WURs to be a macro-level trigger for cementing a bibliometric-based evaluation environment in academia. Our analyses of citation patterns in papers published in two higher education journals explicitly considered three distinct periods: the pre-WURs (1990–2003), the period of WURs implementation (2004–2010), and the period of adaption to WURs (2011–2017). We applied the nonparametric Kaplan–Meier method to compare first-citation speeds of papers published across the three periods. We found that not only has first-citation speed become faster, but first-citation probability has also increased following the emergence of the WURs. Applying Cox proportional hazard models to first-citation probabilities, we identified journal impact factors and third-party funding as factors influencing first-citation probability, while other author- and paper-related factors showed limited effects. We also found that the general effects of different factors on first-citation speeds have changed with the emergence of the WURs. The findings expand our understanding of the citation patterns of academics in the rise of WURs and provide practical grounds for research policy as well as higher education policy.}}, author = {{Lee, Soo Jeung and Schneijderberg, Christian and Kim, Yangson and Steinhardt, Isabel}}, issn = {{2071-1050}}, journal = {{Sustainability}}, keywords = {{world university rankings, citation, first-citation speed, Minerva, Studies in Higher Education}}, number = {{17}}, publisher = {{MDPI AG}}, title = {{{Have Academics’ Citation Patterns Changed in Response to the Rise of World University Rankings? A Test Using First-Citation Speeds}}}, doi = {{10.3390/su13179515}}, volume = {{13}}, year = {{2021}}, } @article{27575, abstract = {{There is a distinct increase in the prevalence of depression with the onset of puberty. The role of peripubertal testosterone levels in boys in this context is insufficiently understood and may be modulated by a functional polymorphism of the androgen receptor gene (AR), a variable number of CAG repeats. Moreover, there is preliminary evidence that the relationship between testosterone, CAG repeat length, and the severity of depressive symptoms may differ between subclinical and overt depression, but this has neither been studied in a clinical sample of adolescents with depression nor compared between subclinical and overt depression in an adequately powered study. To investigate the relationship between free testosterone, CAG repeat length of the AR, depression status (subclinical vs. overt), and the severity of depressive symptoms, 118 boys treated as in- or daycare patients at a single psychiatric hospital were studied. Of these, 73 boys had at least mild depressive symptoms according to the Beck Depression Inventory-II (BDI-II > 13). Higher-order moderation analysis in the multiple regression framework revealed a constant relationship between free testosterone and depression severity irrespective of the number of CAG repeats in adolescents with a BDI-II score ≤ 13. In adolescents with a BDI-II score > 13, however, there was a significant negative relationship between free testosterone and BDI-II score in patients with <19 CAG repeats and a significant positive relationship regarding free testosterone and BDI-II score in those with more than 28 CAG repeats, even when considering important covariates. These results suggest that the effects of testosterone on mood in male adolescents with depression depend on the genetic make-up of the AR as well as on depression status. This complex relationship should be considered by future studies addressing mental health issues against an endocrine background and may, moreover, contribute to tailored treatment concepts in psychiatric medicine, especially in adults.}}, author = {{Hirtz, Raphael and Libuda, Lars and Hinney, Anke and Föcker, Manuel and Bühlmeier, Judith and Holterhus, Paul-Martin and Kulle, Alexandra and Kiewert, Cordula and Hebebrand, Johannes and Grasemann, Corinna}}, issn = {{1664-0640}}, journal = {{Frontiers in Psychiatry}}, title = {{{Size Matters: The CAG Repeat Length of the Androgen Receptor Gene, Testosterone, and Male Adolescent Depression Severity}}}, doi = {{10.3389/fpsyt.2021.732759}}, year = {{2021}}, } @article{27571, abstract = {{(1) Background: Evidence has accumulated that patients with anorexia nervosa (AN) are at higher risk for vitamin D deficiency than healthy controls. In epidemiologic studies, low 25(OH) vitamin D (25(OH)D) levels were associated with depression. This study analyzed the relationship between 25(OH)D serum levels in adolescent patients and AN and depressive symptoms over the course of treatment. (2) Methods: 25(OH)D levels and depressive symptoms were analyzed in 93 adolescent (in-)patients with AN from the Anorexia Nervosa Day patient versus Inpatient (ANDI) multicenter trial at clinic admission, discharge, and 1 year follow up. Mixed regression models were used to analyze the relationship between 25(OH)D levels and depressive symptoms assessed by the Beck Depression Inventory (BDI-II). (3) Results: Although mean 25(OH)D levels constantly remained in recommended ranges (≥50 nmol/L) during AN treatment, levels decreased from (in)patient admission to 1 year follow up. Levels of 25(OH)D were neither cross-sectionally, prospectively, nor longitudinally associated with the BDI-II score. (4) Conclusions: This study did not confirm that 25(OH)D levels are associated with depressive symptoms in patients with AN. However, increasing risks of vitamin D deficiency over the course of AN treatment indicate that clinicians should monitor 25(OH)D levels.}}, author = {{Föcker, Manuel and Timmesfeld, Nina and Bühlmeier, Judith and Zwanziger, Denise and Führer, Dagmar and Grasemann, Corinna and Ehrlich, Stefan and Egberts, Karin and Fleischhaker, Christian and Wewetzer, Christoph and Wessing, Ida and Seitz, Jochen and Herpertz-Dahlmann, Beate and Hebebrand, Johannes and Libuda, Lars}}, issn = {{2072-6643}}, journal = {{Nutrients}}, title = {{{Vitamin D Level Trajectories of Adolescent Patients with Anorexia Nervosa at Inpatient Admission, during Treatment, and at One Year Follow Up: Association with Depressive Symptoms}}}, doi = {{10.3390/nu13072356}}, year = {{2021}}, } @article{26632, abstract = {{AbstractAnorexia nervosa (AN) is a severe eating disorder and often associated with altered humoral immune responses. However, distinct B cell maturation stages in peripheral blood in adolescents with AN have not been characterized. Treatment effects and the relationship between clinical and B cell parameters are also not fully understood. Here we investigated the phenotype of circulating B cell subsets and the relationship with body composition in adolescents with AN before (T0, n = 24) and after 6 weeks (T1, n = 20) of treatment. Using multi-parameter flow cytometry, we found increased percentages of antigen-experienced B cells and plasmablasts in patients with AN compared to healthy controls (n = 20). In contrast, percentages of CD1d+CD5+ B cells and transitional B cells with immunoregulatory roles were reduced at T0 and T1. These B cell frequencies correlated positively with fat mass, fat mass index (FMI), free fat mass index, and body mass index standard deviation score. In addition, scavenger-like receptor CD5 expression levels were downregulated on transitional B cells and correlated with fat mass and FMI in AN. Our findings that regulatory B cell subgroups were reduced in AN and their strong relationship with body composition parameters point toward an impact of immunoregulatory B cells in the pathogenesis of AN.}}, author = {{Freff, Jana and Schwarte, Kathrin and Bröker, Lisa and Bühlmeier, Judith and Kraft, Isabelle and Öztürk, Dana and Hinney, Anke and Arolt, Volker and Dannlowski, Udo and Romer, Georg and Baune, Bernhard T. and Hebebrand, Johannes and Föcker, Manuel and Alferink, Judith}}, issn = {{2045-2322}}, journal = {{Scientific Reports}}, title = {{{Alterations in B cell subsets correlate with body composition parameters in female adolescents with anorexia nervosa}}}, doi = {{10.1038/s41598-020-80693-4}}, year = {{2021}}, } @article{26525, author = {{Hebebrand, Johannes and Antel, Jochen and Tan, Susanne and Wabitsch, Martin and Wiesing, Urban and Barth, Nikolaus and Ludwig, Christine and Bühlmeier, Judith and Libuda, Lars and Milos, Gabriella and Hinney, Anke}}, issn = {{1422-4917}}, journal = {{Zeitschrift für Kinder- und Jugendpsychiatrie und Psychotherapie}}, pages = {{1--5}}, title = {{{Kurzzeitige Behandlung von Patient_innen mit Anorexia nervosa mit rekombinant hergestelltem Human-Leptin (Metreleptin): Rasch einsetzende positive Effekte auf Stimmung, Kognition und Verhalten}}}, doi = {{10.1024/1422-4917/a000775}}, year = {{2021}}, } @article{33410, author = {{Kißling, Magdalena}}, journal = {{Der Deutschunterrich (2) }}, pages = {{89--94}}, title = {{{Vom ‚Komaglotzen‘ zum literar- und medienästhetischen Lernen. Konzeptualisierung eines fernsehseriellen Lehr-Lern-Settings am Beispiel des Teen Dramas ANNE WITH AN E.}}}, year = {{2021}}, } @inbook{33419, author = {{Kißling, Magdalena}}, booktitle = {{Medienwissenschaften und Mediendidaktik im Dialog – Zum Status Quo von Medienbildung im Deutschunterricht}}, editor = {{Dembeck, Till and Pavlik, Jennifer}}, pages = {{151--171}}, publisher = {{Erich Schmidt Verlag}}, title = {{{Intermedialer Literaturunterricht. Ein medienintegratives Differenzierungskonzept zur Förderung literarästhetischen Lernens am Beispiel ausgewählter Kinderromane für die Sekundarstufe I}}}, year = {{2021}}, } @inbook{33420, author = {{Kißling, Magdalena}}, booktitle = {{Kinder- und Jugendliteratur intermedial. Unterrichtsanregungen und -materialien zum literarischen Lernen im Medienverbund anhand von Emil und die Detektive (Gym/Ge) und Jakob der Lügner (BK). Erstellt von Masterstudierenden der Universität Paderborn}}, pages = {{2--6}}, publisher = {{Universitätsbibliothek, Open Access}}, title = {{{Einleitung}}}, year = {{2021}}, } @inbook{32898, author = {{Öhlschläger, Claudia and Schneider, Martin }}, booktitle = {{Komparatistik heute. Aktuelle Positionen der Vergleichenden Literatur- und Kulturwissenschaft}}, editor = {{Steigerwald, Jörn}}, pages = {{159--173}}, publisher = {{Brill/Fink}}, title = {{{Passivität als Widerstand gegen die Macht der Verhältnisse? "Bartleby, the scrivener" aus literaturwissenschaftlicher und ökonomischer Perspektive}}}, year = {{2021}}, } @inbook{33433, author = {{Knickenberg, Margarita and Stöcker, A and Zurbriggen, Carmen}}, booktitle = {{Inklusive Schule und Schulentwicklung Theoretische Grundlagen, empirische Befunde und Praxisbeispiele aus Deutschland, Österreich und der Schweiz.}}, editor = {{Resch, K and Lindner, K.-T. and Streese, B and Proyer, M and Schwab, S}}, publisher = {{Waxmann}}, title = {{{Inklusives Klassenklima. Zur Bedeutung der sozialen Dimension des Klassenklimas unter Berücksichtigung von Heterogenität}}}, year = {{2021}}, } @inbook{33434, author = {{Knickenberg, Margarita and Zurbriggen, Carmen}}, booktitle = {{G. Hagenauer & D. Raufelder (Hrsg.), Soziale Eingebundenheit. Sozialbeziehungen im Fokus von Schule und Lehrer*innenbildung}}, editor = {{Hagenauer, G and Raufelder, D}}, pages = {{335--350}}, publisher = {{Waxmann}}, title = {{{Die Bedeutsamkeit von Peers für Jugendliche in der Sekundarstufe und in der Freizeit}}}, year = {{2021}}, } @article{33465, author = {{Martin, A. and Herzig, Bardo}}, journal = {{Pädagogik Unterricht: Die Fachzeitschrift für die pädagogische Fächergruppe}}, number = {{1}}, pages = {{4--22}}, title = {{{Pädagogikunterricht und Digitalisierung: fachliches Lernen digital und digitales Lernen fachlich denken}}}, year = {{2021}}, } @book{33464, author = {{Tulodziecki, G. and Herzig, Bardo and Grafe, S.}}, isbn = {{978-3-825-257460}}, pages = {{398}}, publisher = {{Verlag Julius Klinkhardt}}, title = {{{Medienbildung in Schule und Unterricht}}}, year = {{2021}}, } @article{33462, author = {{Herzig, Bardo}}, journal = {{SchulVerwaltung spezial}}, number = {{23}}, pages = {{10--13}}, title = {{{Wie wirksam ist das Lernen mit digitalen Medien? Einblicke in den Stand der Forschung}}}, year = {{2021}}, } @inproceedings{28212, author = {{Bothe, Mike and Lutters, Nicole and Kenig, Eugeny Y.}}, location = {{Brno}}, title = {{{Examination of hazardous situations in industrial closed-loop processes using dynamic simulations}}}, year = {{2021}}, } @inproceedings{22461, author = {{Bothe, Mike and Lutters, Nicole and Kenig, Eugeny Y.}}, location = {{online-Konferenz (Frankfurt)}}, publisher = {{ACHEMA pulse}}, title = {{{Dynamic simulation of hazardous situations in industrial closed loop processes considering chemical absorption}}}, year = {{2021}}, } @inproceedings{32701, author = {{Markewitz, Friedrich}}, booktitle = {{Intertextualität. Vom Zitat zur Anspielung in Texten der deutschen Sprache vom 8. bis zum 19. Jahrhundert}}, editor = {{Hünecke, Rainer}}, pages = {{445--464}}, title = {{{Die Bedeutung von Intertextualität für die Beschreibung der historischen Textsorte Schulprogramm. Zu Text-Text- sowie Text-Textwelt-Beziehungen}}}, year = {{2021}}, } @article{33314, author = {{Glowania, M and Lassmann, I and Ulrich, Tanja}}, journal = {{Praxis Sprache}}, number = {{2}}, pages = {{81--85}}, title = {{{Umsetzbarkeit des Wortschatzsammler-Therapiekonzepts bei Kindern mit Trisomie 21. Eine qualitative Einzelfallstudie}}}, volume = {{66}}, year = {{2021}}, } @article{33313, author = {{Ulrich, Tanja and Thater, S and Mennicken, S}}, journal = {{ Logos}}, number = {{2}}, pages = {{ 84--95}}, title = {{{Kasusfähigkeiten mehrsprachiger Achtjähriger. Eine explorative Pilotstudie in Regelgrundschulen}}}, volume = {{29}}, year = {{2021}}, } @article{33481, abstract = {{While 2D Gibbsian particle systems might exhibit orientational order resulting in a lattice-like structure, these particle systems do not exhibit positional order if the interaction between particles satisfies some weak assumptions. Here we investigate to which extent particles within a box of size may fluctuate from their ideal lattice position. We show that particles near the center of the box typically show a displacement at least of order . Thus we extend recent results on the hard disk model to particle systems with fairly arbitrary particle spins and interaction. Our result applies to models such as rather general continuum Potts type models, e.g. with Widom–Rowlinson or Lenard-Jones-type interaction.}}, author = {{Richthammer, Thomas and Fiedler, Michael}}, journal = {{Stochastic Processes and their Applications}}, pages = {{1--32}}, publisher = {{Elsevier}}, title = {{{A lower bound on the displacement of particles in 2D Gibbsian particle systems}}}, doi = {{https://doi.org/10.1016/j.spa.2020.10.003}}, volume = {{132}}, year = {{2021}}, } @unpublished{27778, abstract = {{Consider a set of jobs connected to a directed acyclic task graph with a fixed source and sink. The edges of this graph model precedence constraints and the jobs have to be scheduled with respect to those. We introduce the Server Cloud Scheduling problem, in which the jobs have to be processed either on a single local machine or on one of many cloud machines. Both the source and the sink have to be scheduled on the local machine. For each job, processing times both on the server and in the cloud are given. Furthermore, for each edge in the task graph, a communication delay is included in the input and has to be taken into account if one of the two jobs is scheduled on the server, the other in the cloud. The server can process jobs sequentially, whereas the cloud can serve as many as needed in parallel, but induces costs. We consider both makespan and cost minimization. The main results are an FPTAS with respect for the makespan objective for a fairly general case and strong hardness for the case with unit processing times and delays.}}, author = {{Maack, Marten and Meyer auf der Heide, Friedhelm and Pukrop, Simon}}, booktitle = {{arXiv:2108.02109}}, title = {{{Full Version -- Server Cloud Scheduling}}}, year = {{2021}}, } @book{33093, editor = {{Schlieper, Hendrik and Tönnies, Merle}}, publisher = {{Harrassowitz}}, title = {{{Gattung und Geschlecht. Konventionen und Transformationen eines Paradigmas}}}, year = {{2021}}, } @inbook{33163, author = {{Süwolto, Leonie}}, booktitle = {{Gattung und Geschlecht. Konventionen und Transformationen eines Paradigmas}}, editor = {{Schlieper, Hendrik and Tönnies, Merle}}, pages = {{97--122}}, publisher = {{Harrassowitz }}, title = {{{Gattung und Geschlecht. Weibliche Tragödienheldinnen in Lessings Emilia Galotti?}}}, year = {{2021}}, } @inbook{33174, author = {{Süwolto, Leonie}}, booktitle = {{blog interdisziplinäre geschlechterforschung }}, title = {{{Moderne Heldin im antiken Gewand? Anne Webers „Annette, ein Heldinnenepos“}}}, year = {{2021}}, } @inbook{33162, author = {{Süwolto, Leonie}}, booktitle = {{Vanitas und Gesellschaft}}, editor = {{Benthien , Claudia and von Flemming, Victoria }}, pages = {{191--212}}, publisher = {{de Gruyter}}, title = {{{Topographien der Vergänglichkeit. Vanitas, Alter und Gesellschaft bei Monika Maron und Martin Walser}}}, year = {{2021}}, } @inbook{33133, author = {{Schlieper, Hendrik}}, booktitle = {{Komparatistik heute. Aktuelle Positionen der Vergleichenden Literatur- und Kulturwissenschaft}}, pages = {{VII--X}}, publisher = {{Brill, Fink}}, title = {{{Einleitung}}}, year = {{2021}}, } @inbook{33132, author = {{Schlieper, Hendrik}}, booktitle = {{Komparatistik heute. Aktuelle Positionen der Vergleichenden Literatur- und Kulturwissenschaft}}, pages = {{21--44}}, publisher = {{Brill, Fink}}, title = {{{Genealogische Spuren in Racines Phèdre}}}, year = {{2021}}, } @inbook{33131, author = {{Schlieper, Hendrik}}, booktitle = {{Gattung und Geschlecht. Konventionen und Transformationen eines Paradigmas. (culturae, 21)}}, editor = {{Tönnies, Merle }}, pages = {{53--95}}, publisher = {{Harrassowitz}}, title = {{{Helden-Geschlechter: Die Bérénice-Tragödien Corneilles und Racines}}}, year = {{2021}}, } @inbook{33128, author = {{Schlieper, Hendrik}}, booktitle = {{Amérique(s) poétique(s) entre Ancien et Nouveau Monde. L’espace américain comme nouveau territoire de la fiction de Fontenelle à Chateaubriand. Révolutions et Romantismes, 27) }}, editor = {{Gallo , Pierino and Mullet-Blandin, Isabelle }}, pages = {{153--169}}, publisher = {{Presses universitaires Blaise-Pasca}}, title = {{{Tendres conquêtes: l’Amérique galante selon Rameau et Fuzelier (Les Indes galantes, 1735)}}}, year = {{2021}}, } @inbook{33129, author = {{Schlieper, Hendrik}}, booktitle = {{Gattung und Geschlecht. Konventionen und Transformationen eines Paradigmas}}, editor = {{Tönnies, Merle}}, pages = {{1--16}}, publisher = {{Harrassowitz}}, title = {{{Gattung und Geschlecht: Überlegungen zu einem kulturstiftenden Paradigma}}}, year = {{2021}}, } @article{33104, author = {{Schlieper, Hendrik}}, journal = {{Corneille présent, 1}}, title = {{{Sophonisbe: alea et agôn, genre tragique et gender. Les en-jeux diversifiés de la politique et de l’amour}}}, year = {{2021}}, } @book{33094, editor = {{Schlieper, Hendrik}}, publisher = {{ Brill, Fink}}, title = {{{Komparatistik heute. Aktuelle Positionen der Vergleichenden Literatur- und Kulturwissenschaft}}}, year = {{2021}}, } @inbook{32747, author = {{Steigerwald, Jörn}}, booktitle = {{Komparatistik heute. Aktuelle Positionen der vergleichenden Literatur- und Kulturwissenschaft}}, pages = {{205--231}}, publisher = {{Brill / Fink}}, title = {{{James Bond - mit Vergil gesehen: "Dr. No" (1962)}}}, year = {{2021}}, } @inbook{32729, author = {{Steigerwald, Jörn}}, booktitle = {{L’“Adone“ di Giovan Battista Marino. Mito - Movimento - Maraviglia. Atti del convegno internazionale (Humboldt-Universität zu Berlin, 1-2 luglio 2019)}}, editor = {{Ubbidiente, Roberto}}, pages = {{95--112}}, title = {{{La tragedia amorosa dell'"Adone" ossia il nuovo ordinamento dell’amore}}}, year = {{2021}}, } @article{32622, author = {{Steigerwald, Jörn}}, journal = {{Corneille présent n° 1, 2021, Corneille: un théâtre où la vie est un jeu}}, title = {{{Corneille maître du jeu ou la dramatologie novatrice de „Rodogune"}}}, year = {{2021}}, } @article{32623, author = {{Steigerwald, Jörn}}, journal = {{Literaturwissenschaftliches Jahrbuch 62}}, pages = {{181--210}}, title = {{{Von der Liebestragödie zur Tragödie der Liebe: Jean Racines „Phèdre" }}}, year = {{2021}}, } @book{33530, editor = {{Rezat, Sara and Feilke, Helmuth}}, title = {{{Erklärtexte lesen und schreiben. Praxis Deutsch 285}}}, year = {{2021}}, } @article{33569, author = {{Rezat, Sara and Feilke, Helmuth}}, journal = {{Sprach(en)erwerb. Der Deutschunterricht. Koch, Nikolas/Kozikowski, Barbara (Hrsg.)}}, pages = {{69--79}}, title = {{{Textprozeduren und der Erwerb literaler Kompetenz}}}, year = {{2021}}, } @article{33587, abstract = {{Abstract We performed a virtual materials screening to identify promising topological materials for photocatalytic water splitting under visible light irradiation. Topological compounds were screened based on band gap, band edge energy, and thermodynamics stability criteria. In addition, topological types for our final candidates were computed based on electronic structures calculated usingthe hybrid density functional theory including exact Hartree–Fock exchange. Our final list contains materials which have band gaps between 1.0 and 2.7 eV in addition to band edge energies suitable for water oxidation and reduction. However, the topological types of these compounds calculated with the hybrid functional differ from those reported previously. To that end, we discuss the importance of computational methods for the calculation of atomic and electronic structures in materials screening processes.}}, author = {{Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas D}}, issn = {{2515-7639}}, journal = {{Journal of Physics: Materials}}, keywords = {{Condensed Matter Physics, General Materials Science, Atomic and Molecular Physics, and Optics}}, number = {{1}}, publisher = {{IOP Publishing}}, title = {{{On topological materials as photocatalysts for water splitting by visible light}}}, doi = {{10.1088/2515-7639/ac363d}}, volume = {{5}}, year = {{2021}}, } @inbook{33588, author = {{Rezat, Sara}}, booktitle = {{ar|gu|men|tie|ren. Eine zentrale Sprachhandlung im Fach- und Sprachunterricht}}, editor = {{Schicker, Stephan and Schmölzer-Eibinger, Sabine}}, pages = {{28--47}}, publisher = {{Beltz Juventa}}, title = {{{Zur makrostrukturellen Prägung argumentierender Textprozeduren}}}, year = {{2021}}, } @article{33591, author = {{Rezat, Sara and Arnold, Cynthia}}, journal = {{Praxis Deutsch 285}}, pages = {{38--40}}, title = {{{Digitale Desinformation und Fake News. Schülerinnen und Schüler erklären, warum Fake News sich so gut verbreiten}}}, year = {{2021}}, } @article{33590, author = {{Rezat, Sara and Feilke, Helmuth}}, journal = {{Praxis Deutsch 285}}, pages = {{4--13}}, title = {{{Erklärtexte lesen und schreiben. Basisartikel}}}, year = {{2021}}, } @article{33643, abstract = {{The origin of strong interactions between water molecules and porous C2N surfaces is investigated by using a combination of model materials, volumetric physisorption measurements, solid-state NMR spectroscopy, and DFT calculations.}}, author = {{Heske, Julian Joachim and Walczak, Ralf and Epping, Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas and Oschatz, Martin}}, issn = {{2050-7488}}, journal = {{Journal of Materials Chemistry A}}, keywords = {{General Materials Science, Renewable Energy, Sustainability and the Environment, General Chemistry}}, number = {{39}}, pages = {{22563--22572}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials}}}, doi = {{10.1039/d1ta05122a}}, volume = {{9}}, year = {{2021}}, } @article{33645, abstract = {{AbstractVibrational sum-frequency generation (vSFG) spectroscopy allows the study of the structure and dynamics of interfacial systems. In the present work, we provide a simple recipe, based on a narrowband IR pump and broadband vSFG probe technique, to computationally obtain the two-dimensional vSFG spectrum of water molecules at the air–water interface. Using this technique, to study the time-dependent spectral evolution of hydrogen-bonded and free water molecules, we demonstrate that at the interface, the vibrational spectral dynamics of the free OH bond is faster than that of the bonded OH mode.}}, author = {{Ojha, Deepak and Kühne, Thomas}}, issn = {{2045-2322}}, journal = {{Scientific Reports}}, keywords = {{Multidisciplinary}}, number = {{1}}, publisher = {{Springer Science and Business Media LLC}}, title = {{{Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy}}}, doi = {{10.1038/s41598-021-81635-4}}, volume = {{11}}, year = {{2021}}, } @article{33644, author = {{Pylaeva, Svetlana and Marx, Patrick and Singh, Gurjot and Kühne, Thomas and Roemelt, Michael and Elgabarty, Hossam}}, issn = {{1089-5639}}, journal = {{The Journal of Physical Chemistry A}}, keywords = {{Physical and Theoretical Chemistry}}, number = {{3}}, pages = {{867--874}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids}}}, doi = {{10.1021/acs.jpca.0c11296}}, volume = {{125}}, year = {{2021}}, } @article{33649, author = {{Kessler, Jan and Calcavecchia, Francesco and Kühne, Thomas}}, issn = {{2513-0390}}, journal = {{Advanced Theory and Simulations}}, keywords = {{Multidisciplinary, Modeling and Simulation, Numerical Analysis, Statistics and Probability}}, number = {{4}}, publisher = {{Wiley}}, title = {{{Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo}}}, doi = {{10.1002/adts.202000269}}, volume = {{4}}, year = {{2021}}, } @article{33648, author = {{Ghasemi, Alireza and Kühne, Thomas}}, issn = {{0021-9606}}, journal = {{The Journal of Chemical Physics}}, keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}}, number = {{7}}, publisher = {{AIP Publishing}}, title = {{{Artificial neural networks for the kinetic energy functional of non-interacting fermions}}}, doi = {{10.1063/5.0037319}}, volume = {{154}}, year = {{2021}}, } @article{33655, abstract = {{Abstract Dual-ion batteries are considered to be an emerging viable energy storage technology owing to their safety, high power capability, low cost, and scalability. Intercalation of anions into a graphite positive electrode provides high operating voltage and improved energy density to such dual-ion batteries. In this work, we have performed a combinatorial study of graphite intercalation compounds considering four anions, namely hexafluorophosphate (PF 6 ), perchlorate (ClO 4 ), bis(fluorosulfonyl)imide (FSI), and bis(trifluoromethanesulfonyl)imide (TFSI), via first-principles calculations. The structural properties and energetics of the intercalation compounds are compared based on different sizes, geometries, and the physical and chemical properties of the intercalated anions. The staging mechanism of anion intercalation into graphite and the specific capacities, and voltage profiles of the intercalated compounds are investigated. A comparison regarding battery electrochemistry is also done with available experimental observations. Our calculated intercalation energies and voltage profiles show that the initial anion intercalation into graphite is less favorable than subsequent ones for all the anions considered in this study. Although the effect of the size of anions in a graphite cathode on various properties of the intercalated compounds is not as significant as the size of cations in a graphite anode, some distinction between the studied anions can still be made. Among the studied anions, the intercalation compounds based on PF 6 are the most stable ones. These PF 6 anions cause relatively small structural deformations of the graphite and have the highest oxidative ability, highest onset voltage, and highest diffusion barrier along the graphene sheets. The overall small diffusion barriers of the anions within graphite explain the high rate capability of dual-ion batteries.}}, author = {{Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan and Mirhosseini, Hossein and Kühne, Thomas}}, issn = {{2053-1591}}, journal = {{Materials Research Express}}, keywords = {{Metals and Alloys, Polymers and Plastics, Surfaces, Coatings and Films, Biomaterials, Electronic, Optical and Magnetic Materials}}, number = {{8}}, publisher = {{IOP Publishing}}, title = {{{A combinatorial study of electrochemical anion intercalation into graphite}}}, doi = {{10.1088/2053-1591/ac1965}}, volume = {{8}}, year = {{2021}}, } @article{33658, abstract = {{We demonstrate how to fully ascribe Raman peaks simulated using ab initio molecular dynamics to specific vibrations in the structure at finite temperatures by means of Wannier functions. Here, we adopt our newly introduced method for the simulation of the Raman spectra in which the total polarizability of the system is expressed as a sum over Wannier polarizabilities. The assignment is then based on the calculation of partial Raman activities arising from self- and/or cross-correlations between different types of Wannier functions in the system. Different types of Wannier functions can be distinguished based on their spatial spread. To demonstrate the predictive power of this approach, we applied it to the case of a cyclohexane molecule in the gas phase and were able to fully assign the simulated Raman peaks.}}, author = {{Partovi-Azar, Pouya and Kühne, Thomas}}, issn = {{2072-666X}}, journal = {{Micromachines}}, keywords = {{Electrical and Electronic Engineering, Mechanical Engineering, Control and Systems Engineering}}, number = {{10}}, publisher = {{MDPI AG}}, title = {{{Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase}}}, doi = {{10.3390/mi12101212}}, volume = {{12}}, year = {{2021}}, } @article{33651, author = {{Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik, Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev, Aleksandr and Kühne, Thomas}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, keywords = {{Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}}, number = {{25}}, pages = {{13749--13758}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials}}}, doi = {{10.1021/acs.jpcc.1c03947}}, volume = {{125}}, year = {{2021}}, }