TY - JOUR A1 - Tyagi, Rahul A1 - Malhotra, Shashwat A1 - Thünemann, Andreas F. A1 - Sedighi, Amir A1 - Weber, Marcus A1 - Schäfer, Andreas A1 - Haag, Rainer T1 - Investigations of Host-Guest Interactions with Shape-persistent Nonionic Dendritic Micelles JF - J. Phys. Chem. C Y1 - 2013 VL - 117 IS - 23 SP - 12307 EP - 12317 ER - TY - JOUR A1 - Shan, Min A1 - Carlson, Kathryn E. A1 - Bujotzek, Alexander A1 - Wellner, Anja A1 - Gust, Ronald A1 - Weber, Marcus A1 - Katzenellenbogen, John A. A1 - Haag, Rainer T1 - Nonsteroidal Bivalent Estrogen Ligands - An Application of the Bivalent Concept to the Estrogen Receptor JF - ACS Chem. Biol. Y1 - 2013 VL - 8 IS - 4 SP - 707 EP - 715 ER - TY - JOUR A1 - Weber, Marcus T1 - Adaptive Spectral Clustering in Molecular Simulation. In: Studies in Classification, Data Analysis, and Knowledge Organization JF - XIV: Classification and Data Mining, A. Giusti, G. Ritter, M. Vichi (Eds.), Springer Series Y1 - 2013 SP - 147 EP - 157 ER - TY - JOUR A1 - Fackeldey, Konstantin A1 - Röblitz, Susanna A1 - Scharkoi, O. A1 - Weber, Marcus T1 - Soft Versus Hard Metastable Conformations in Molecular Simulations JF - Particle Methods II, Fundamentals and Applications, Barcelona, Spain 26-28 Oct. 2011, E. Onate and D.R.J. Owen (eds.) Y1 - 2011 SP - 899 EP - 909 ER - TY - JOUR A1 - Shan, Min A1 - Bujotzek, Alexander A1 - Abendroth, Frank A1 - Seitz, Oliver A1 - Weber, Marcus A1 - Haag, Rainer T1 - Conformational Analysis of Bivalent Estrogen Receptor-Ligands: From Intramolecular to Intermolecular Binding JF - ChemBioChem, 12(17) Y1 - 2011 U6 - https://doi.org/10.1002/cbic.201100529 SP - 2587 EP - 2598 ER - TY - JOUR A1 - Günther, Andreas A1 - Lamecker, Hans A1 - Weiser, Martin T1 - Flexible Shape Matching with Finite Element Based LDDMM JF - International Journal of Computer Vision N2 - We consider Large Deformation Diffeomorphic Metric Mapping of general $m$-currents. After stating an optimization algorithm in the function space of admissable morph generating velocity fields, two innovative aspects in this framework are presented and numerically investigated: First, we spatially discretize the velocity field with conforming adaptive finite elements and discuss advantages of this new approach. Second, we directly compute the temporal evolution of discrete $m$-current attributes. Y1 - 2013 U6 - https://doi.org/10.1007/s11263-012-0599-3 VL - 105 IS - 2 SP - 128 EP - 143 ER - TY - GEN A1 - Günther, Andreas A1 - Lamecker, Hans A1 - Weiser, Martin ED - Pennec, X. ED - Joshi, S. ED - Nielsen, M. T1 - Direct LDDMM of Discrete Currents with Adaptive Finite Elements T2 - Proceedings of the Third International Workshop on Mathematical Foundations of Computational Anatomy - Geometrical and Statistical Methods for Modelling Biological Shape Variability N2 - We consider Large Deformation Diffeomorphic Metric Mapping of general $m$-currents. After stating an optimization algorithm in the function space of admissable morph generating velocity fields, two innovative aspects in this framework are presented and numerically investigated: First, we spatially discretize the velocity field with conforming adaptive finite elements and discuss advantages of this new approach. Second, we directly compute the temporal evolution of discrete $m$-current attributes. Y1 - 2011 SP - 1 EP - 14 ER - TY - GEN A1 - Schiela, Anton A1 - Weiser, Martin ED - Diehl, M. ED - Glineur, F. ED - Jarlebring, E. ED - Michiels, W. T1 - Barrier methods for a control problem from hyperthermia treatment planning T2 - Recent Advances in Optimization and its Applications in Engineering (Proceedings of 14th Belgian-French-German Conference on Optimization 2009) N2 - We consider an optimal control problem from hyperthermia treatment planning and its barrier regularization. We derive basic results, which lay the groundwork for the computation of optimal solutions via an interior point path-following method. Further, we report on a numerical implementation of such a method and its performance at an example problem. Y1 - 2010 SP - 419 EP - 428 PB - Springer ER - TY - JOUR A1 - Weiser, Martin A1 - Röllig, Mathias A1 - Arndt, Ralf A1 - Erdmann, Bodo T1 - Development and test of a numerical model for pulse thermography in civil engineering JF - Heat and Mass Transfer N2 - Pulse thermography of concrete structures is used in civil engineering for detecting voids, honeycombing and delamination. The physical situation is readily modeled by Fourier's law. Despite the simplicity of the PDE structure, quantitatively realistic numerical 3D simulation faces two major obstacles. First, the short heating pulse induces a thin boundary layer at the heated surface which encapsulates all information and therefore has to be resolved faithfully. Even with adaptive mesh refinement techniques, obtaining useful accuracies requires an unsatisfactorily fine discretization. Second, bulk material parameters and boundary conditions are barely known exactly. We address both issues by a semi-analytic reformulation of the heat transport problem and by parameter identification. Numerical results are compared with measurements of test specimens. Y1 - 2010 VL - 46 IS - 11-12 SP - 1419 EP - 1428 ER - TY - JOUR A1 - Blome, Mark A1 - Maurer, HR A1 - Greenhalgh, S. T1 - Geoelectric experimental design — Efficient acquisition and exploitation of complete pole-bipole data sets JF - GEOPHYSICS Y1 - 2011 U6 - https://doi.org/10.1190/1.3511350 VL - 76 IS - 1 SP - F15 EP - F26 ER - TY - JOUR A1 - Plattner, A. A1 - Maurer, H. A1 - Vorloeper, J. A1 - Blome, Mark T1 - 3-D electrical resistivity tomography using adaptive wavelet parameter grids JF - Geophysical Journal International Y1 - 2012 VL - 189 SP - 317 EP - 330 ER - TY - JOUR A1 - Ranneberg, Maximilian A1 - Weiser, Martin A1 - Weihrauch, Mirko A1 - Budach, Volker A1 - Gellermann, Johanna A1 - Wust, Peter T1 - Regularized Antenna Profile Adaptation in Online Hyperthermia Treatment JF - Medical Physics Y1 - 2010 U6 - https://doi.org/10.1118/1.3488896 VL - 37 SP - 5382 EP - 5394 ER - TY - JOUR A1 - Jäger, Klaus A1 - Barth, Carlo A1 - Hammerschmidt, Martin A1 - Herrmann, Sven A1 - Burger, Sven A1 - Schmidt, Frank A1 - Becker, Christiane T1 - Simulations of sinusoidal nanotextures for coupling light into c-Si thin-film solar cells JF - Opt. Express Y1 - 2016 U6 - https://doi.org/10.1364/OE.24.00A569 VL - 24 SP - A569 ER - TY - JOUR A1 - Ledentsov, Jr., Nikolay A1 - Shchukin, Vitaly A1 - Kropp, Jörg-R. A1 - Burger, Sven A1 - Schmidt, Frank A1 - Ledentsov, Jr., Nikolay T1 - Direct visualization of the in-plane leakage of high-order transverse modes in vertical-cavity surface-emitting lasers mediated by oxide-aperture engineering JF - Proc. SPIE Y1 - 2016 U6 - https://doi.org/10.1117/12.2208909 VL - 9766 SP - 976608 ER - TY - GEN A1 - Fackeldey, Konstantin T1 - Challenges in Atomistic-to-Continuum Coupling T2 - ZIB Report N2 - This paper is concerned with the design, analysis, and implementation of concurrent coupling approaches where different (atomic and continuous) models are used simultaneously within a single simulation process. Thereby, several problems or pitfalls can happen, for example, the reflection of molecular movements at the “boundary” between the atomic and continuum regions which leads to an unphysical increase in energy in the atomic model. We investigate the problems with the aim of giving an introduction into this field and preventing errors for scientists starting their research towards multiscale methods. Y1 - 2010 U6 - https://doi.org/10.1155/2015/834517 VL - 2010 ET - 10-12 ER - TY - JOUR A1 - Durmaz, Vedat T1 - Markov model-based polymer assembly from force field-parameterized building blocks JF - Journal of Computer-Aided Molecular Design N2 - A conventional by hand construction and parameterization of a polymer model for the purpose of molecular simulations can quickly become very workintensive and time-consuming. Using the example of polyglycerol, I present a polymer decompostion strategy yielding a set of five monomeric residues that are convenient for an instantaneous assembly and subsequent force field simulation of a polyglycerol polymer model. Force field parameters have been developed in accordance with the classical Amber force field. Partial charges of each unit were fitted to the electrostatic potential using quantumchemical methods and slightly modified in order to guarantee a neutral total polymer charge. In contrast to similarly constructed models of amino acid and nucleotide sequences, the glycerol building blocks may yield an arbitrary degree of bifurcations depending on the underlying probabilistic model. The iterative development of the overall structure as well as the relation of linear to branching units is controlled by a simple Markov model which is presented with few algorithmic details. The resulting polymer is highly suitable for classical explicit water molecular dynamics simulations on the atomistic level after a structural relaxation step. Moreover, the decomposition strategy presented here can easily be adopted to many other (co)polymers. Y1 - 2015 U6 - https://doi.org/10.1007/s10822-014-9817-0 VL - 29 SP - 225 EP - 232 ER - TY - JOUR A1 - Heye, Katharina A1 - Becker, Dennis A1 - Lütke-Eversloh, Christian A1 - Durmaz, Vedat A1 - Ternes, Thomas A1 - Oetken, Matthias A1 - Oehlmann, Jörg T1 - Effects of carbamazepine and two of its metabolites on the non-biting midge Chironomus riparius in a sediment full life cycle toxicity test JF - Water Research N2 - The antiepileptic drug carbamazepine (CBZ) and its main metabolites carbamazepine-10,11-epoxide (EP-CBZ) and 10,11-dihydro-10,11-dihydroxy-carbamazepine (DiOH-CBZ) were chosen as test substances to assess chronic toxicity on the non-biting midge Chironomus riparius. All three substances were tested in a 40-day sediment full life cycle test (according to OECD 233) in which mortality, emergence, fertility, and clutch size were evaluated. In addition, these parameters were integrated into the population growth rate to reveal population relevant effects. With an LC50 of 0.203 mg/kg (time-weighted mean), the metabolite EP-CBZ was significantly more toxic than the parent substance CBZ (LC50: 1.11 mg/kg). Especially mortality, emergence, and fertility showed to be sensitive parameters under the exposure to CBZ and EP-CBZ. By using classical molecular dynamics (MD) simulations, the binding of CBZ to the ecdysone receptor was investigated as one possible mode of action but showed to be unlikely. The second metabolite DiOH-CBZ did not show any effects within the tested concentration rage (0.171 – 1.22 mg/kg). Even though CBZ was less toxic compared to EP-CBZ, CBZ is found in the environment at much higher concentrations and causes therefore a higher potential risk for sediment dwelling organisms compared to its metabolites. Nevertheless, the current study illustrates the importance of including commonly found metabolites into the risk assessment of parent substances. Y1 - 2016 VL - 98 SP - 19 EP - 27 ER - TY - JOUR A1 - Lubkoll, Lars A1 - Schiela, Anton A1 - Weiser, Martin T1 - An affine covariant composite step method for optimization with PDEs as equality constraints JF - Optimization Methods and Software N2 - We propose a composite step method, designed for equality constrained optimization with partial differential equations. Focus is laid on the construction of a globalization scheme, which is based on cubic regularization of the objective and an affine covariant damped Newton method for feasibility. We show finite termination of the inner loop and fast local convergence of the algorithm. We discuss preconditioning strategies for the iterative solution of the arising linear systems with projected conjugate gradient. Numerical results are shown for optimal control problems subject to a nonlinear heat equation and subject to nonlinear elastic equations arising from an implant design problem in craniofacial surgery. Y1 - 2017 U6 - https://doi.org/10.1080/10556788.2016.1241783 VL - 32 IS - 5 SP - 1132 EP - 1161 ER - TY - JOUR A1 - Bienefeld, Kaspar A1 - Zautke, Fred A1 - Gupta, Pooja T1 - A novel method for undisturbed long-term observation of the honey bee (Apis mellifera) behaviour – illustrated by the hygienic behaviour towards Varroa infestation JF - Journal of Apicultural Research Y1 - 2016 VL - 54(5) SP - 541 EP - 547 ER - TY - JOUR A1 - Spötter, Andreas A1 - Gupta, Pooja A1 - Mayer, Manfred A1 - Reinsch, Norbert A1 - Bienefeld, Kaspar T1 - Genome-wide association study of a Varroa-specific defense behavior in honeybees (Apis mellifera) JF - Journal of Heredity Y1 - 2016 VL - 107 IS - 3 SP - 220 EP - 227 ER - TY - GEN A1 - Götschel, Sebastian A1 - Maierhofer, Christiane A1 - Müller, Jan P. A1 - Rothbart, Nick A1 - Weiser, Martin T1 - Quantitative Defect Reconstruction in Active Thermography for Fiber-Reinforced Composites N2 - Carbon-fiber reinforced composites are becoming more and more important in the production of light-weight structures, e.g., in the automotive and aerospace industry. Thermography is often used for non-destructive testing of these products, especially to detect delaminations between different layers of the composite. In this presentation, we aim at methods for defect reconstruction from thermographic measurements of such carbon-fiber reinforced composites. The reconstruction results shall not only allow to locate defects, but also give a quantitative characterization of the defect properties. We discuss the simulation of the measurement process using finite element methods, as well as the experimental validation on flat bottom holes. Especially in pulse thermography, thin boundary layers with steep temperature gradients occurring at the heated surface need to be resolved. Here we use the combination of a 1D analytical solution combined with numerical solution of the remaining defect equation. We use the simulations to identify material parameters from the measurements. Finally, fast heuristics for reconstructing defect geometries are applied to the acquired data, and compared for their accuracy and utility in detecting different defects like back surface defects or delaminations. T3 - ZIB-Report - 16-13 KW - thermography KW - inverse problems KW - parameter identification KW - geometry identification KW - nondestructive testing Y1 - 2016 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-58374 UR - https://www.wcndt2016.com/portals/wcndt/bb/Th4C4.pdf SN - 1438-0064 ER - TY - GEN A1 - Götschel, Sebastian A1 - Höhne, Christian A1 - Kolkoori, Sanjeevareddy A1 - Mitzscherling, Steffen A1 - Prager, Jens A1 - Weiser, Martin T1 - Ray Tracing Boundary Value Problems: Simulation and SAFT Reconstruction for Ultrasonic Testing N2 - The application of advanced imaging techniques for the ultrasonic inspection of inhomogeneous anisotropic materials like austenitic and dissimilar welds requires information about acoustic wave propagation through the material, in particular travel times between two points in the material. Forward ray tracing is a popular approach to determine traveling paths and arrival times but is ill suited for inverse problems since a large number of rays have to be computed in order to arrive at prescribed end points. In this contribution we discuss boundary value problems for acoustic rays, where the ray path between two given points is determined by solving the eikonal equation. The implementation of such a two point boundary value ray tracer for sound field simulations through an austenitic weld is described and its efficiency as well as the obtained results are compared to those of a forward ray tracer. The results are validated by comparison with experimental results and commercially available UT simulation tools. As an application, we discuss an implementation of the method for SAFT (Synthetic Aperture Focusing Technique) reconstruction. The ray tracer calculates the required travel time through the anisotropic columnar grain structure of the austenitic weld. There, the formulation of ray tracing as a boundary value problem allows a straightforward derivation of the ray path from a given transducer position to any pixel in the reconstruction area and reduces the computational cost considerably. T3 - ZIB-Report - 16-14 KW - ray tracing KW - ODE boundary value problems KW - ultrasonics KW - nondestructive testing Y1 - 2016 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-58386 UR - https://www.wcndt2016.com/portals/wcndt/bb/Fr1H4.pdf SN - 1438-0064 ER - TY - JOUR A1 - Pomplun, Jan A1 - Burger, Sven A1 - Zschiedrich, Lin A1 - Gutsche, Philipp A1 - Schmidt, Frank T1 - Method for fast computation of angular light scattering spectra from 2D periodic arrays JF - Proc. SPIE Y1 - 2016 U6 - https://doi.org/10.1117/12.2219666 VL - 9778 SP - 977839 ER - TY - GEN A1 - Koltai, Peter A1 - Ciccotti, Giovanni A1 - Schütte, Christof T1 - On metastability and Markov state models for non-stationary molecular dynamics BT - 2016 Editor's Choice of The Journal of Chemical Physics T2 - The Journal of Chemical Physics N2 - We utilize the theory of coherent sets to build Markov state models for non- equilibrium molecular dynamical systems. Unlike for systems in equilibrium, “meta- stable” sets in the non-equilibrium case may move as time evolves. We formalize this concept by relying on the theory of coherent sets, based on this we derive finite-time non-stationary Markov state models, and illustrate the concept and its main differences to equilibrium Markov state modeling on simple, one-dimensional examples. T3 - ZIB-Report - 16-11 KW - coherent set, KW - Markov state model KW - non-equilibrium molecular dynamics KW - metastability Y1 - 2016 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-57869 SN - 1438-0064 VL - 174103 ET - 145 ER - TY - JOUR A1 - Gutsche, Philipp A1 - Poulikakos, Lisa A1 - Hammerschmidt, Martin A1 - Burger, Sven A1 - Schmidt, Frank T1 - Time-harmonic optical chirality in inhomogeneous space JF - Proc. SPIE Y1 - 2016 U6 - https://doi.org/10.1117/12.2209551 VL - 9756 SP - 97560X ER - TY - JOUR A1 - Djurdjevac Conrad, Natasa A1 - Weber, Marcus A1 - Schütte, Christof T1 - Finding dominant structures of nonreversible Markov processes JF - Multiscale Modeling and Simulation Y1 - 2016 U6 - https://doi.org/10.1137/15M1032272 VL - 14 IS - 4 SP - 1319 EP - 1340 ER - TY - JOUR A1 - Hammerschmidt, Martin A1 - Barth, Carlo A1 - Pomplun, Jan A1 - Burger, Sven A1 - Becker, Christiane A1 - Schmidt, Frank T1 - Reconstruction of photonic crystal geometries using a reduced basis method for nonlinear outputs JF - Proc. SPIE N2 - Maxwell solvers based on the hp-adaptive finite element method allow for accurate geometrical modeling and high numerical accuracy. These features are indispensable for the optimization of optical properties or reconstruction of parameters through inverse processes. High computational complexity prohibits the evaluation of the solution for many parameters. We present a reduced basis method (RBM) for the time-harmonic electromagnetic scattering problem allowing to compute solutions for a parameter configuration orders of magnitude faster. The RBM allows to evaluate linear and nonlinear outputs of interest like Fourier transform or the enhancement of the electromagnetic field in milliseconds. We apply the RBM to compute light-scattering off two dimensional photonic crystal structures made of silicon and reconstruct geometrical parameters. Y1 - 2016 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-58187 VL - 9756 SP - 97561R ER - TY - JOUR A1 - Hammerschmidt, Martin A1 - Herrmann, Sven A1 - Pomplun, Jan A1 - Burger, Sven A1 - Schmidt, Frank T1 - Model order reduction for the time-harmonic Maxwell equation applied to complex nanostructures JF - Proc. SPIE N2 - Fields such as optical metrology and computational lithography require fast and efficient methods for solving the time-harmonic Maxwell's equation. Highly accurate geometrical modelling and numerical accuracy at low computational costs are a prerequisite for any simulation study of complex nano-structured photonic devices. We present a reduced basis method (RBM) for the time-harmonic electromagnetic scattering problem based on the hp-adaptive finite element solver JCMsuite capable of handling geometric and non-geometric parameter dependencies allowing for online evaluations in milliseconds. We apply the RBM to compute light-scattering at optical wavelengths of periodic arrays of fin field-effect transistors (FinFETs) where geometrical properties such as the width and height of the fin and gate can vary in a large range. Y1 - 2016 U6 - https://doi.org/10.1117/12.2212367 VL - 9742 SP - 97420M ER - TY - GEN A1 - Gutsche, Philipp A1 - Läuter, Matthias A1 - Schmidt, Frank T1 - Parameter-dependent Parallel Block Sparse Arnoldi and Döhler Algorithms on Distributed Systems N2 - We summarize the basics and first results of the analyses within our ZIB Bridge Project and give an outlook on further studies broadening the usage of hardware acceleration within the Finite Element Method (FEM) based solution of Maxwell’s equations. T3 - ZIB-Report - 16-15 KW - Generalized Eigenvalue Problem KW - Many Integrated Core Coprocessor (MIC) KW - Finite Element Method Y1 - 2016 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-58202 SN - 1438-0064 ER - TY - JOUR A1 - Hammerschmidt, Martin A1 - Herrmann, Sven A1 - Pomplun, Jan A1 - Burger, Sven A1 - Schmidt, Frank T1 - Reduced basis method for electromagnetic scattering problem: a case study for FinFETs JF - Optical and Quantum Electronics N2 - Optical 3D simulations in many-query and real-time contexts require new solution strategies. We study an adaptive, error controlled reduced basis method for solving parametrized time-harmonic optical scattering problems. Application fields are, among others, design and optimization problems of nano-optical devices as well as inverse problems for parameter reconstructions occurring e. g. in optical metrology. The reduced basis method pre- sented here relies on a finite element modeling of the scattering problem with parametrization of materials, geometries and sources. Y1 - 2016 U6 - https://doi.org/10.1007/s11082-016-0530-1 VL - 48 SP - 250 ER - TY - THES A1 - Nielsen, Adam T1 - Computation Schemes for Transfer Operators Y1 - 2016 ER - TY - THES A1 - Sikorski, Alexander T1 - PCCA+ and Its Application to Spatial Time Series Clustering Y1 - 2015 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-58769 ER - TY - GEN A1 - Bojarovski, Stefan A1 - Hege, Hans-Christian A1 - Lie, Han Cheng A1 - Weber, Marcus T1 - Topological analysis and visualization of scalar functions characterizing conformational transitions of molecules on multiple time-scales T2 - Shape Up 2015 - Exercises in Materials Geometry and Topology, 14-18 Sept. 2015, Berlin, Germany N2 - Molecular processes such as protein folding or ligand-receptor-binding can be understood by analyzing the free energy landscape. Those processes are often metastable, i.e. the molecular systems remain in basins around local minima of the free energy landscape, and in rare cases undergo gauche transitions between metastable states by passing saddle-points of this landscape. By discretizing the configuration space, this can be modeled as a discrete Markov process. One way to compute the transition rates between conformations of a molecular system is by utilizing Transition Path Theory and the concept of committor functions. A fundamental problem from the computational point of view is that many time-scales are involved, ranging from 10^(-14) sec for the fastest motion to 10^(-6) sec or more for conformation changes that cause biological effects. The goal of our work is to provide a better understanding of such transitions in configuration space on various time-scales by analyzing characteristic scalar functions topologically and geometrically. We are developing suitable visualization and interaction techniques to support our analysis. For example, we are analyzing a transition rate indicator function by computing and visualizing its Reeb graph together with the sets of molecular states corresponding to maxima of the transition rate indicator function. A particular challenge is the high dimensionality of the domain which does not allow for a straightforward visualization of the function. The computational topology approach to the analysis of the transition rate indicator functions for a molecular system allows to explore different time scales of the system by utilizing coarser or finer topological partitioning of the function. A specific goal is the development of tools for analyzing the hierarchy of these partitionings. This approach tackles the analysis of a complex and sparse dataset from a different angle than the well-known spectral analysis of Markov State Models. Y1 - 2015 ER - TY - BOOK A1 - Weiser, Martin T1 - Inside Finite Elements N2 - All relevant implementation aspects of finite element methods are discussed in this book. The focus is on algorithms and data structures as well as on their concrete implementation. Theory is covered as far as it gives insight into the construction of algorithms.Throughout the exercises a complete FE-solver for scalar 2D problems will be implemented in Matlab/Octave. Y1 - 2016 PB - De Gruyter ER - TY - JOUR A1 - Krebek, von, Larissa K. S. A1 - Achazi, Andreas J. A1 - Solleder, Marthe A1 - Weber, Marcus A1 - Paulus, Beate A1 - Schalley, Christoph A. T1 - Allosteric and Chelate Cooperativity in Divalent Crown Ether–Ammonium Complexes with Strong Binding Enhancements JF - Chem. Eur. J. Y1 - 2016 U6 - https://doi.org/10.1002/chem.201603098 N1 - Has been announced under the title: Cooperativity in Multivalent Binding: A Detailed Experimental and Theoretical Thermochemical Study of Divalent Crown Ether-Ammonium Complexes VL - 22 IS - 43 SP - 15475 EP - 15484 ER - TY - THES A1 - Fackeldey, Konstantin T1 - Crossing the Scales in Structural Mechanics and Molecular Research Y1 - 2015 ER - TY - JOUR A1 - Owhadi, Houman A1 - Scovel, Clint A1 - Sullivan, T. J. T1 - On the Brittleness of Bayesian Inference JF - SIAM Review N2 - With the advent of high-performance computing, Bayesian methods are becoming increasingly popular tools for the quantification of uncertainty throughout science and industry. Since these methods can impact the making of sometimes critical decisions in increasingly complicated contexts, the sensitivity of their posterior conclusions with respect to the underlying models and prior beliefs is a pressing question to which there currently exist positive and negative answers. We report new results suggesting that, although Bayesian methods are robust when the number of possible outcomes is finite or when only a finite number of marginals of the data-generating distribution are unknown, they could be generically brittle when applied to continuous systems (and their discretizations) with finite information on the data-generating distribution. If closeness is defined in terms of the total variation (TV) metric or the matching of a finite system of generalized moments, then (1) two practitioners who use arbitrarily close models and observe the same (possibly arbitrarily large amount of) data may reach opposite conclusions; and (2) any given prior and model can be slightly perturbed to achieve any desired posterior conclusion. The mechanism causing brittleness/robustness suggests that learning and robustness are antagonistic requirements, which raises the possibility of a missing stability condition when using Bayesian inference in a continuous world under finite information. Y1 - 2015 U6 - https://doi.org/10.1137/130938633 VL - 57 IS - 4 SP - 566 EP - 582 ER - TY - BOOK A1 - Sullivan, T. J. T1 - Introduction to Uncertainty Quantification Y1 - 2015 SN - 978-3-319-23394-9 U6 - https://doi.org/10.1007/978-3-319-23395-6 VL - 63 PB - Springer ER - TY - CHAP A1 - Bienefeld, Kaspar A1 - Spötter, Andreas A1 - Reinsch, Norbert A1 - Mayer, Manfred A1 - Gupta, Pooja T1 - A new approach for honeybee breeding - genomic selection T2 - 44th Apimondia International Apicultural congress, 2015. Daejeon, South Korea Y1 - 2015 ER - TY - THES A1 - Gupta, Pooja T1 - Integrating high-density marker information into the genetic evaluation of the honey bee Y1 - 2013 ER - TY - GEN A1 - Gupta, Pooja A1 - Röblitz, Susanna A1 - Krause, Carola A1 - Knaus, Petra A1 - Schütte, Christof T1 - Mathematical modeling of the Smad and Non-Smad BMP signaling pathways in context of cell density T2 - Computational Models in biology and medicine, 2013, Dresden, Germany Y1 - 2013 ER - TY - CHAP A1 - Gupta, Pooja A1 - Krause, Carola A1 - Rikeit, Paul A1 - Röblitz, Susanna A1 - Knaus, Petra A1 - Schütte, Christof T1 - Modeling of the BMP mediated co-regulation of the Smad and Non-Smad pathways in the context of cell density T2 - 10th International BMP conference, 2014, Berlin, Germany Y1 - 2014 ER - TY - THES A1 - Brust, Lisa T1 - Moleküldynamik-Simulation via eines Faltungsansatzes im Potential Y1 - 2017 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-65198 ER - TY - THES A1 - Röhl, Susanne T1 - Computing the minimal rebinding effect for nonreversible processes Y1 - 2017 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-65203 ER - TY - THES A1 - Röhm, Jonas T1 - Non-Negative Matrix Factorization for Raman Data Spectral Analysis Y1 - 2017 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-65217 ER - TY - THES A1 - Grever, Andreas T1 - Estimating Missing Entries of a Partial Mean First Passage Time Matrix Y1 - 2016 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-65228 ER - TY - THES A1 - Solleder, Marthe T1 - Molecular Dynamics Simulations : What is the Effect of a Spin Probe on the Drug Loading of a Nanocarrier Y1 - 2016 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-65239 ER - TY - THES A1 - Schöpke, Jessica T1 - Korrelation für lineare und nichtlineare Zusammenhänge Y1 - 2015 ER - TY - THES A1 - Tumescheit, Charlotte T1 - Using Birkhoff-von Neumann und Sinkhorn Algorithm to Find Dominating Cycles Y1 - 2014 ER - TY - THES A1 - Frech, Ralf T1 - Das Konzept der Flussdichte und sein Bezug zur Bohmschen Mechanik Y1 - 2014 ER - TY - THES A1 - Makarenko, Oleksandra T1 - Square Root Approximation und statistische Umgewichtungstechnik für das Faltungsverhalten von Polymerbürsten Y1 - 2017 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-65283 ER -