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 -