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 -
TY - CONF
AU - Balos, Vasileios
AU - Elgabarty, Hossam
AU - Wolf, Martin
AU - Kühne, Thomas
AU - Netz, Roland
AU - Bonthuis, Douwe Jan
AU - Kaliannan, Naveen
AU - Loche, Philip
AU - Kampfrath, Tobias
AU - Sajadi, Mohsen
ED - Razeghi, Manijeh
ED - Baranov, Alexei N.
ID - 33654
T2 - Terahertz Emitters, Receivers, and Applications XII
TI - Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields
ER -
TY - JOUR
AU - Wang, Mengying
AU - Ranjbar, Ahmad
AU - Kühne, Thomas
AU - Belosludov, Rodion V.
AU - Kawazoe, Yoshiyuki
AU - Liang, Yunye
ID - 33656
JF - Carbon
KW - General Chemistry
KW - General Materials Science
SN - 0008-6223
TI - A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states
VL - 181
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
ID - 33659
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 - JOUR
AB - AbstractVaccinations, lockdowns and testing strategies are three potential elements of an effective anti-coronavirus, and in particular Covid-19, health policy. The following analysis considers - within a simple model - the potentially crucial role of a Corona testing approach in combination with a quarantine approach which is shown herein to be a substitute for broad lockdown measures. The cost of lockdowns/shutdowns are rather high so that – beyond progress in terms of a broad vaccination program – a rational testing strategy should also be carefully considered. Testing has to be organized on the basis of an adequate testing infrastructure which could largely be implemented in firms, schools, universities and public administration settings. As regards the cost of a systematic broad Covid-19 testing strategy, these could come close to 0.5% of national income if there are no vaccinations. The Testing & Quarantine approach suggested here – with tests for symptomatic as well as asymptomatic people - is based on a random sampling and would require rather broad and frequent testing; possibly one test per person every 7–10 days. At the same time, one should consider that the cost of further lockdowns/shutdowns of a duration of 1 month could be very high, such that a standard cost benefit analysis supports the testing approach suggested herein. Also, an optimal policy mix could be designed where both vaccinations and testing play a crucial role. As of late January 2021, no further lockdowns in Germany and other OECD countries would be necessary if a broad testing infrastructure can be established rather quickly. This in turn will reinforce economic optimism and help to jumpstart economic growth in Europe, the US and Asia in a solid way. The basic logic of the testing approach pointed out here for industrialized countries could also be applied in developing countries. The approach presented is complementary to the IMF analysis of Cherif/Hasanov.
AU - Gries, Thomas
AU - Welfens, Paul J. J.
ID - 33668
IS - 1
JF - International Economics and Economic Policy
KW - Economics and Econometrics
SN - 1612-4804
TI - Testing as an approach to control the Corona epidemic dynamics and avoid lockdowns
VL - 18
ER -
TY - JOUR
AB - AbstractIn light of the COVID-19 pandemic, we scrutinize what has been established in the literature on whether entrepreneurship can cause and resolve extreme events, the immediate and long-run impacts of extreme events on entrepreneurship, and whether extreme events can positively impact (some) entrepreneurship and innovation. Based on this, we utilize a partial equilibrium model to provide several conjectures on the impact of COVID-19 on entrepreneurship, and to derive policy recommendations for recovery. We illustrate that while entrepreneurship recovery will benefit from measures such as direct subsidies for start-ups, firms’ revenue losses, and loan liabilities, it will also benefit from aggregate demand-side support and income redistribution measures, as well as from measures that facilitate the innovation-response to the Keynesian supply-shock caused by the pandemic, such as access to online retail and well-functioning global transportation and logistics.
AU - Gries, Thomas
AU - Naudé, Wim
ID - 33667
IS - 3
JF - Economics of Disasters and Climate Change
KW - General Medicine
SN - 2511-1280
TI - Extreme Events, Entrepreneurial Start-Ups, and Innovation: Theoretical Conjectures
VL - 5
ER -
TY - JOUR
AU - da Silva, Marcos A.R.
AU - Silva, Ingrid F.
AU - Xue, Qi
AU - Lo, Benedict T.W.
AU - Tarakina, Nadezda V.
AU - Nunes, Barbara N.
AU - Adler, Peter
AU - Sahoo, Sudhir K.
AU - Bahnemann, Detlef W.
AU - López-Salas, Nieves
AU - Savateev, Aleksandr
AU - Ribeiro, Caue
AU - Kühne, Thomas
AU - Antonietti, Markus
AU - Teixeira, Ivo F.
ID - 33681
JF - Applied Catalysis B: Environmental
KW - Process Chemistry and Technology
KW - General Environmental Science
KW - Catalysis
SN - 0926-3373
TI - Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst
VL - 304
ER -
TY - JOUR
AB - The influence of different polymer side chains on the vapor phase infiltration with TMA is investigated and supported by DFT-calculations.
AU - Mai, Lukas
AU - Maniar, Dina
AU - Zysk, Frederik
AU - Schöbel, Judith
AU - Kühne, Thomas
AU - Loos, Katja
AU - Devi, Anjana
ID - 33675
IS - 4
JF - Dalton Transactions
KW - Inorganic Chemistry
SN - 1477-9226
TI - Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum
VL - 51
ER -
TY - GEN
AU - Wiecher, Carsten
AU - Fischbach, Jannik
AU - Greenyer, Joel
AU - Vogelsang, Andreas
AU - Wolff, Carsten
AU - Dumitrescu, Roman
ID - 27058
T2 - arXiv preprint
TI - Integrated and Iterative Requirements Analysis and Test Specification: A Case Study at Kostal
ER -
TY - CONF
AU - Zahera, Hamada Mohamed Abdelsamee
AU - Heindorf, Stefan
AU - Ngonga Ngomo, Axel-Cyrille
ID - 29291
T2 - Proceedings of the 11th on Knowledge Capture Conference
TI - ASSET: A Semi-supervised Approach for Entity Typing in Knowledge Graphs
ER -