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 -