TY - JOUR AU - Mennicken, Max AU - Peter, Sophia Katharina AU - Kaulen, Corinna AU - Simon, Ulrich AU - Karthäuser, Silvia ID - 16960 JF - The Journal of Physical Chemistry C KW - pc2-ressources SN - 1932-7447 TI - Controlling the Electronic Contact at the Terpyridine/Metal Interface ER - TY - JOUR AU - Tönnies, Merle AU - Henneböhl, Dennis ID - 17057 IS - 2 JF - Journal for the Study of British Cultures TI - Negotiating Images of (Un-)Belonging and (Divided) Communities: Ali Smith's Seasonal Quartet as a Counter-Narrative to Brexit VL - 26 ER - TY - JOUR AB - Cyanobacteriochromes are compact and spectrally diverse photoreceptor proteins that are promising candidates for biotechnological applications. Computational studies can contribute to an understanding at a molecular level of their wide spectral tuning and diversity. In this contribution, we benchmark methods to model a 110 nm shift in the UV/Vis absorption spectrum from a red- to a green-absorbing form of the cyanobacteriochrome Slr1393g3. Based on an assessment of semiempirical methods to describe the chromophore geometries of both forms in vacuo, we find that DFTB2+D leads to structures that are the closest to the reference method. The benchmark of the excited state calculations is based on snapshots from quantum mechanics/molecular mechanics molecular dynamics simulations. In our case, the methods RI-ADC(2) and sTD-DFT based on CAM-B3LYP ground state calculations perform the best, whereas no functional can be recommended to simulate the absorption spectra of both forms with time-dependent density functional theory. Furthermore, the difference in absorption for the lowest energy absorption maxima of both forms can already be modelled with optimized structures, but sampling is required to improve the shape of the absorption bands of both forms, in particular for the second band. This benchmark study can guide further computational studies, as it assesses essential components of a protocol to model the spectral tuning of both cyanobacteriochromes and the related phytochromes. AU - Wiebeler, Christian AU - Schapiro, Igor ID - 17077 JF - Molecules KW - pc2-ressources SN - 1420-3049 TI - QM/MM Benchmarking of Cyanobacteriochrome Slr1393g3 Absorption Spectra ER - TY - GEN AU - Oevel, Gudrun AU - Graf-Schlattmann, Marcel AU - Meister, Dorothee M. AU - Wilde, Melanie ID - 17157 TI - Digitaler Wandel als strategischer Transformationsprozess – Zum allgemeinen und hochschulspezifischen Verständnis der Digitalisierung ER - TY - JOUR AU - Oevel, Gudrun AU - Barlösius, Eva ID - 17160 JF - Zeitschrift für Bibliothekswesen und Bibliographie SN - 0044-2380 TI - Quo vadis, Fachinformationsdienste? Ein Überblick über die Ergebnisse der Evaluierung des Förderprogramms »Fachinformationsdienste« für die Wissenschaft ER - TY - CONF AB - State-of-the-art frameworks for generating approximate circuits automatically explore the search space in an iterative process - often greedily. Synthesis and verification processes are invoked in each iteration to evaluate the found solutions and to guide the search algorithm. As a result, a large number of approximate circuits is subjected to analysis - leading to long runtimes - but only a few approximate circuits might form an acceptable solution. In this paper, we present our Jump Search (JS) method which seeks to reduce the runtime of an approximation process by reducing the number of expensive synthesis and verification steps. To reduce the runtime, JS computes impact factors for each approximation candidate in the circuit to create a selection of approximate circuits without invoking synthesis or verification processes. We denote the selection as path from which JS determines the final solution. In our experimental results, JS achieved speed-ups of up to 57x while area savings remain comparable to the reference search method, Simulated Annealing. AU - Witschen, Linus Matthias AU - Ghasemzadeh Mohammadi, Hassan AU - Artmann, Matthias AU - Platzner, Marco ID - 10577 KW - Approximate computing KW - design automation KW - parameter selection KW - circuit synthesis SN - 9781450362528 T2 - Proceedings of the 2019 on Great Lakes Symposium on VLSI - GLSVLSI '19 TI - Jump Search: A Fast Technique for the Synthesis of Approximate Circuits ER - TY - JOUR AU - Tagne, V. K. AU - Fotso, S. AU - Fono, L. A. AU - Hüllermeier, Eyke ID - 10578 IS - 2 JF - New Mathematics and Natural Computation TI - Choice Functions Generated by Mallows and Plackett–Luce Relations VL - 15 ER - TY - CONF AB - We consider the problem of transforming a given graph G_s into a desired graph G_t by applying a minimum number of primitives from a particular set of local graph transformation primitives. These primitives are local in the sense that each node can apply them based on local knowledge and by affecting only its 1-neighborhood. Although the specific set of primitives we consider makes it possible to transform any (weakly) connected graph into any other (weakly) connected graph consisting of the same nodes, they cannot disconnect the graph or introduce new nodes into the graph, making them ideal in the context of supervised overlay network transformations. We prove that computing a minimum sequence of primitive applications (even centralized) for arbitrary G_s and G_t is NP-hard, which we conjecture to hold for any set of local graph transformation primitives satisfying the aforementioned properties. On the other hand, we show that this problem admits a polynomial time algorithm with a constant approximation ratio. AU - Scheideler, Christian AU - Setzer, Alexander ID - 10586 KW - Graphs transformations KW - NP-hardness KW - approximation algorithms T2 - Proceedings of the 46th International Colloquium on Automata, Languages, and Programming TI - On the Complexity of Local Graph Transformations VL - 132 ER - TY - JOUR AB - We present a new framework for optimal and feedback control of PDEs using Koopman operator-based reduced order models (K-ROMs). The Koopman operator is a linear but infinite-dimensional operator which describes the dynamics of observables. A numerical approximation of the Koopman operator therefore yields a linear system for the observation of an autonomous dynamical system. In our approach, by introducing a finite number of constant controls, the dynamic control system is transformed into a set of autonomous systems and the corresponding optimal control problem into a switching time optimization problem. This allows us to replace each of these systems by a K-ROM which can be solved orders of magnitude faster. By this approach, a nonlinear infinite-dimensional control problem is transformed into a low-dimensional linear problem. Using a recent convergence result for the numerical approximation via Extended Dynamic Mode Decomposition (EDMD), we show that the value of the K-ROM based objective function converges in measure to the value of the full objective function. To illustrate the results, we consider the 1D Burgers equation and the 2D Navier–Stokes equations. The numerical experiments show remarkable performance concerning both solution times and accuracy. AU - Peitz, Sebastian AU - Klus, Stefan ID - 10593 JF - Automatica SN - 0005-1098 TI - Koopman operator-based model reduction for switched-system control of PDEs VL - 106 ER - TY - JOUR AB - In this article we show that the boundary of the Pareto critical set of an unconstrained multiobjective optimization problem (MOP) consists of Pareto critical points of subproblems where only a subset of the set of objective functions is taken into account. If the Pareto critical set is completely described by its boundary (e.g., if we have more objective functions than dimensions in decision space), then this can be used to efficiently solve the MOP by solving a number of MOPs with fewer objective functions. If this is not the case, the results can still give insight into the structure of the Pareto critical set. AU - Gebken, Bennet AU - Peitz, Sebastian AU - Dellnitz, Michael ID - 10595 IS - 4 JF - Journal of Global Optimization SN - 0925-5001 TI - On the hierarchical structure of Pareto critical sets VL - 73 ER -