TY - BOOK ED - Schlieper, Hendrik ID - 33094 TI - Komparatistik heute. Aktuelle Positionen der Vergleichenden Literatur- und Kulturwissenschaft ER - TY - CHAP AU - Steigerwald, Jörn ID - 32747 T2 - Komparatistik heute. Aktuelle Positionen der vergleichenden Literatur- und Kulturwissenschaft TI - James Bond - mit Vergil gesehen: "Dr. No" (1962) ER - TY - CHAP AU - Steigerwald, Jörn ED - Ubbidiente, Roberto ID - 32729 T2 - L’“Adone“ di Giovan Battista Marino. Mito - Movimento - Maraviglia. Atti del convegno internazionale (Humboldt-Universität zu Berlin, 1-2 luglio 2019) TI - La tragedia amorosa dell'"Adone" ossia il nuovo ordinamento dell’amore ER - TY - JOUR AU - Steigerwald, Jörn ID - 32622 JF - Corneille présent n° 1, 2021, Corneille: un théâtre où la vie est un jeu TI - Corneille maître du jeu ou la dramatologie novatrice de „Rodogune" ER - TY - JOUR AU - Steigerwald, Jörn ID - 32623 JF - Literaturwissenschaftliches Jahrbuch 62 TI - Von der Liebestragödie zur Tragödie der Liebe: Jean Racines „Phèdre" ER - TY - BOOK ED - Rezat, Sara ED - Feilke, Helmuth ID - 33530 TI - Erklärtexte lesen und schreiben. Praxis Deutsch 285 ER - TY - JOUR AU - Rezat, Sara AU - Feilke, Helmuth ID - 33569 JF - Sprach(en)erwerb. Der Deutschunterricht. Koch, Nikolas/Kozikowski, Barbara (Hrsg.) TI - Textprozeduren und der Erwerb literaler Kompetenz ER - TY - JOUR AB - 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. AU - Ranjbar, Ahmad AU - Mirhosseini, Hossein AU - Kühne, Thomas D ID - 33587 IS - 1 JF - Journal of Physics: Materials KW - Condensed Matter Physics KW - General Materials Science KW - Atomic and Molecular Physics KW - and Optics SN - 2515-7639 TI - On topological materials as photocatalysts for water splitting by visible light VL - 5 ER - TY - CHAP AU - Rezat, Sara ED - Schicker, Stephan ED - Schmölzer-Eibinger, Sabine ID - 33588 T2 - ar|gu|men|tie|ren. Eine zentrale Sprachhandlung im Fach- und Sprachunterricht TI - Zur makrostrukturellen Prägung argumentierender Textprozeduren ER - TY - JOUR AU - Rezat, Sara AU - Arnold, Cynthia ID - 33591 JF - Praxis Deutsch 285 TI - Digitale Desinformation und Fake News. Schülerinnen und Schüler erklären, warum Fake News sich so gut verbreiten ER - TY - JOUR AU - Rezat, Sara AU - Feilke, Helmuth ID - 33590 JF - Praxis Deutsch 285 TI - Erklärtexte lesen und schreiben. Basisartikel ER - TY - JOUR AB - 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. AU - Heske, Julian Joachim AU - Walczak, Ralf AU - Epping, Jan D. AU - Youk, Sol AU - Sahoo, Sudhir K. AU - Antonietti, Markus AU - Kühne, Thomas AU - Oschatz, Martin ID - 33643 IS - 39 JF - Journal of Materials Chemistry A KW - General Materials Science KW - Renewable Energy KW - Sustainability and the Environment KW - General Chemistry SN - 2050-7488 TI - When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials VL - 9 ER - TY - JOUR AB - 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. AU - Ojha, Deepak AU - Kühne, Thomas ID - 33645 IS - 1 JF - Scientific Reports KW - Multidisciplinary SN - 2045-2322 TI - Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy VL - 11 ER - TY - JOUR AU - Pylaeva, Svetlana AU - Marx, Patrick AU - Singh, Gurjot AU - Kühne, Thomas AU - Roemelt, Michael AU - Elgabarty, Hossam ID - 33644 IS - 3 JF - The Journal of Physical Chemistry A KW - Physical and Theoretical Chemistry SN - 1089-5639 TI - Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids VL - 125 ER - TY - JOUR AU - Kessler, Jan AU - Calcavecchia, Francesco AU - Kühne, Thomas ID - 33649 IS - 4 JF - Advanced Theory and Simulations KW - Multidisciplinary KW - Modeling and Simulation KW - Numerical Analysis KW - Statistics and Probability SN - 2513-0390 TI - Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo VL - 4 ER - TY - JOUR AU - Ghasemi, Alireza AU - Kühne, Thomas ID - 33648 IS - 7 JF - The Journal of Chemical Physics KW - Physical and Theoretical Chemistry KW - General Physics and Astronomy SN - 0021-9606 TI - Artificial neural networks for the kinetic energy functional of non-interacting fermions VL - 154 ER - TY - JOUR AB - 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. AU - Chugh, Manjusha AU - Jain, Mitisha AU - Wang, Gang AU - Nia, Ali Shaygan AU - Mirhosseini, Hossein AU - Kühne, Thomas ID - 33655 IS - 8 JF - Materials Research Express KW - Metals and Alloys KW - Polymers and Plastics KW - Surfaces KW - Coatings and Films KW - Biomaterials KW - Electronic KW - Optical and Magnetic Materials SN - 2053-1591 TI - A combinatorial study of electrochemical anion intercalation into graphite VL - 8 ER - TY - JOUR AB - 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. AU - Partovi-Azar, Pouya AU - Kühne, Thomas ID - 33658 IS - 10 JF - Micromachines KW - Electrical and Electronic Engineering KW - Mechanical Engineering KW - Control and Systems Engineering SN - 2072-666X TI - Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase VL - 12 ER - TY - JOUR AU - Sahoo, Sudhir K. AU - Teixeira, Ivo F. AU - Naik, Aakash AU - Heske, Julian Joachim AU - Cruz, Daniel AU - Antonietti, Markus AU - Savateev, Aleksandr AU - Kühne, Thomas ID - 33651 IS - 25 JF - The Journal of Physical Chemistry C KW - Surfaces KW - Coatings and Films KW - Physical and Theoretical Chemistry KW - General Energy KW - Electronic KW - Optical and Magnetic Materials SN - 1932-7447 TI - Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials VL - 125 ER - TY - JOUR AU - Mirhosseini, Hossein AU - Tahmasbi, Hossein AU - Kuchana, Sai Ram AU - Ghasemi, Alireza AU - Kühne, Thomas ID - 33657 JF - Computational Materials Science KW - Computational Mathematics KW - General Physics and Astronomy KW - Mechanics of Materials KW - General Materials Science KW - General Chemistry KW - General Computer Science SN - 0927-0256 TI - An automated approach for developing neural network interatomic potentials with FLAME VL - 197 ER -