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 -