@inproceedings{11832,
  abstract     = {{In this paper we propose an approach to retrieve the absolute geometry of an acoustic sensor network, consisting of spatially distributed microphone arrays, from reverberant speech input. The calibration relies on direction of arrival measurements of the individual arrays. The proposed calibration algorithm is derived from a maximum-likelihood approach employing circular statistics. Since a sensor node consists of a microphone array with known intra-array geometry, we are able to obtain an absolute geometry estimate, including angles and distances. Simulation results demonstrate the effectiveness of the approach.}},
  author       = {{Jacob, Florian and Schmalenstroeer, Joerg and Haeb-Umbach, Reinhold}},
  booktitle    = {{38th International Conference on Acoustics, Speech, and Signal Processing (ICASSP 2013)}},
  issn         = {{1520-6149}},
  keywords     = {{Geometry calibration, microphone arrays, position self-calibration}},
  pages        = {{116--120}},
  title        = {{{DoA-Based Microphone Array Position Self-Calibration Using Circular Statistic}}},
  doi          = {{10.1109/ICASSP.2013.6637620}},
  year         = {{2013}},
}

@inproceedings{37109,
  abstract     = {{This study examines the effect of audit on private firms’ cost of debt. We use a sample of 1,949 small private firms operating in the period 2006-2010 with optional financial statement audit. High quality data allows us to construct a more precise interest rate measure than existing studies employ. After controlling for obvious sources of demand for voluntary audits (ownership complexity, subsidiary status, bank relations), we find a robust central result that voluntary audits increase rather than decrease the cost of debt financing, contrary to several existing studies. This finding indicates that voluntary audits are generally treated as “adopting a label” and penalised by creditors, regardless of the perceived auditor quality as a result of the lemon problem in the audit market. Even Big-4 audits increase the cost of debt, likely as a result due to the lemon problem in the audit market, although the increase is smaller than for non-Big-4 audits. The results are sensitive to the estimation method used (OLS, Heckman’s two-step, PSM) and (sub-)sample selection. We show that disregarding the underlying assumptions of these estimation methods may lead to incorrect inferences. Additional analyses show that audited firms’ reported earnings are less informative about future operating performance than earnings of their unaudited counterparts. Our results also indicate that results are sensitive to cost of debt definition and this might have affected the results reported in the existing literature.}},
  author       = {{Kosi, Urska and Koren, Jerney and Valentincic, Aljosa}},
  keywords     = {{private firms, voluntary audit, cost of debt, self-selection bias, lemon problem}},
  location     = {{Paris, France}},
  title        = {{{Does Financial Statement Audit Reduce the Cost of Debt of Private Firms?}}},
  year         = {{2013}},
}

@inproceedings{22737,
  author       = {{Becker, Matthias and Luckey, Markus and Becker, Steffen}},
  booktitle    = {{{Proceedings of the 8th International ACM SIGSOFT Conference on Quality of Software Architectures (QoSA)}}},
  isbn         = {{978-1-4503-1346-9}},
  keywords     = {{model-driven performance engineering, self-*, Self-adaptation, software performance}},
  pages        = {{117--122}},
  publisher    = {{ACM}},
  title        = {{{Model-driven Performance Engineering of Self-adaptive Systems: A Survey}}},
  doi          = {{10.1145/2304696.2304716}},
  year         = {{2012}},
}

@article{5718,
  abstract     = {{The role of information and communication technology for economic growth has been emphasized repeatedly. Technological breakthroughs have generated new forms of services, such as self-services or remote services. Although these encounters are qualitatively different from traditional service provision, prior service management literature thus far had paid little attention to theory development and the systematization of technology-based service encounters. To fill this research gap, the present study outlines how new types of technology-based services fit into existing service typologies and provides an extension of existing frameworks to capture their unique characteristics. These insights in turn offer managerial implications and highlight open research questions.}},
  author       = {{Schumann, Jan H and Wünderlich, Nancy and Wangenheim, Florian}},
  journal      = {{Technovation}},
  keywords     = {{Services, Remote services, Self-services, Technology mediation}},
  number       = {{2}},
  pages        = {{133--143}},
  publisher    = {{Elsevier}},
  title        = {{{Technology Mediation in Service Delivery: A New Typology and an Agenda for Managers and Academics.}}},
  volume       = {{32}},
  year         = {{2012}},
}

@inproceedings{9783,
  abstract     = {{To optimize the ultrasound irradiation for cavitation based ultrasound applications like sonochemistry or ultrasound cleaning, the correlation between cavitation intensity and the resulting effect on the process is of interest. Furthermore, changing conditions like temperature and pressure result in varying acoustic properties of the liquid. That might necessitate an adaption of the ultrasound irradiation. To detect such changes during operation, process monitoring is desired. Labor intensive processes, that might be carried out for several hours, also require process monitoring to increase their reliability by detection of changes or malfunctions during operation. In some applications cavitation detection and monitoring can be achieved by the application of sensors in the sound field. Though the application of sensors is possible, this necessitates modifications on the system and the sensor might disturb the sound field. In other applications harsh, process conditions prohibit the application of sensors in the sound field. Therefore alternative techniques for cavitation detection and monitoring are desired. The applicability of an external microphone and a self-sensing ultrasound transducer for cavitation detection were experimentally investigated. Both methods were found to be suitable and easily applicable.}},
  author       = {{Bornmann, Peter and Hemsel, Tobias and Sextro, Walter and Maeda, Takafumi and Morita, Takeshi}},
  booktitle    = {{Ultrasonics Symposium (IUS), 2012 IEEE International}},
  issn         = {{1948-5719}},
  keywords     = {{cavitation, chemical reactors, microphones, process monitoring, reliability, ultrasonic applications, ultrasonic waves, acoustic properties, cavitation based ultrasound applications, cavitation intensity, change detection reliability, external microphone, malfunction detection reliability, nonperturbing cavitation detection, nonperturbing cavitation monitoring, process monitoring, self-sensing ultrasound transducer, sonochemical reactors, sonochemistry, ultrasound cleaning, ultrasound irradiation, Acoustics, Liquids, Monitoring, Sensors, Sonar equipment, Transducers, Ultrasonic imaging}},
  pages        = {{1141--1144}},
  title        = {{{Non-perturbing cavitation detection / monitoring in sonochemical reactors}}},
  doi          = {{10.1109/ULTSYM.2012.0284}},
  year         = {{2012}},
}

@article{9786,
  abstract     = {{Self-optimizing mechatronic systems are a new class of technical systems. On the one hand, new challenges regarding dependability arise from their additional complexity and adaptivity. On the other hand, their abilities enable new concepts and methods to improve the dependability of mechatronic systems. This paper introduces a multi-level dependability concept for selfoptimizing mechatronic systems and shows how probabilistic planning can be used to improve the availability and reliability of systems in the operating phase. The general idea to improve the availability of autonomous systems by applying probabilistic planning methods to avoid energy shortages is exemplified on the example of an innovative railway vehicle.}},
  author       = {{Klöpper, Benjamin and Sondermann-Wölke, Christoph and Romaus, Christoph}},
  journal      = {{Journal of Robotics and Mechatronics}},
  keywords     = {{self-optimizing systems, dependability, probabilistic planning, energy management}},
  number       = {{1}},
  pages        = {{5--15}},
  title        = {{{Probabilistic Planning for Predictive Condition Monitoring and Adaptation Within the Self-Optimizing Energy Management of an Autonomous Railway Vehicle}}},
  volume       = {{24}},
  year         = {{2012}},
}

@inproceedings{11833,
  abstract     = {{In this paper we propose an approach to retrieve the geometry of an acoustic sensor network consisting of spatially distributed microphone arrays from unconstrained speech input. The calibration relies on Direction of Arrival (DoA) measurements which do not require a clock synchronization among the sensor nodes. The calibration problem is formulated as a cost function optimization task, which minimizes the squared differences between measured and predicted observations and additionally avoids the existence of minima that correspond to mirrored versions of the actual sensor orientations. Further, outlier measurements caused by reverberation are mitigated by a Random Sample Consensus (RANSAC) approach. The experimental results show a mean positioning error of at most 25 cm even in highly reverberant environments.}},
  author       = {{Jacob, Florian and Schmalenstroeer, Joerg and Haeb-Umbach, Reinhold}},
  booktitle    = {{International Workshop on Acoustic Signal Enhancement (IWAENC 2012)}},
  keywords     = {{Unsupervised, geometry calibration, microphone arrays, position self-calibration}},
  title        = {{{Microphone Array Position Self-Calibration from Reverberant Speech Input}}},
  year         = {{2012}},
}

@inproceedings{46397,
  abstract     = {{In multiobjective optimization, set-based performance indicators are commonly used to assess the quality of a Pareto front approximation. Based on the scalarization obtained by these indicators, a performance comparison of multiobjective optimization algorithms becomes possible. The R2 and the Hypervolume (HV) indicator represent two recommended approaches which have shown a correlated behavior in recent empirical studies. Whereas the HV indicator has been comprehensively analyzed in the last years, almost no studies on the R2 indicator exist. In this paper, we thus perform a comprehensive investigation of the properties of the R2 indicator in a theoretical and empirical way. The influence of the number and distribution of the weight vectors on the optimal distribution of μ solutions is analyzed. Based on a comparative analysis, specific characteristics and differences of the R2 and HV indicator are presented.}},
  author       = {{Brockhoff, Dimo and Wagner, Tobias and Trautmann, Heike}},
  booktitle    = {{Proceedings of the 14th Annual Conference on Genetic and Evolutionary Computation}},
  isbn         = {{9781450311779}},
  keywords     = {{hypervolume indicator, multiobjective optimization, performance assessment, r2 indicator}},
  pages        = {{465–472}},
  publisher    = {{Association for Computing Machinery}},
  title        = {{{On the Properties of the R2 Indicator}}},
  doi          = {{10.1145/2330163.2330230}},
  year         = {{2012}},
}

@inproceedings{46396,
  abstract     = {{The steady supply of new optimization methods makes the algorithm selection problem (ASP) an increasingly pressing and challenging task, specially for real-world black-box optimization problems. The introduced approach considers the ASP as a cost-sensitive classification task which is based on Exploratory Landscape Analysis. Low-level features gathered by systematic sampling of the function on the feasible set are used to predict a well-performing algorithm out of a given portfolio. Example-specific label costs are defined by the expected runtime of each candidate algorithm. We use one-sided support vector regression to solve this learning problem. The approach is illustrated by means of the optimization problems and algorithms of the BBOB’09/10 workshop.}},
  author       = {{Bischl, Bernd and Mersmann, Olaf and Trautmann, Heike and Preuß, Mike}},
  booktitle    = {{Proceedings of the 14th Annual Conference on Genetic and Evolutionary Computation}},
  isbn         = {{9781450311779}},
  keywords     = {{machine learning, exploratory landscape analysis, fitness landscape, benchmarking, evolutionary optimization, bbob test set, algorithm selection}},
  pages        = {{313–320}},
  publisher    = {{Association for Computing Machinery}},
  title        = {{{Algorithm Selection Based on Exploratory Landscape Analysis and Cost-Sensitive Learning}}},
  doi          = {{10.1145/2330163.2330209}},
  year         = {{2012}},
}

@inproceedings{46401,
  abstract     = {{Exploratory Landscape Analysis subsumes a number of techniques employed to obtain knowledge about the properties of an unknown optimization problem, especially insofar as these properties are important for the performance of optimization algorithms. Where in a first attempt, one could rely on high-level features designed by experts, we approach the problem from a different angle here, namely by using relatively cheap low-level computer generated features. Interestingly, very few features are needed to separate the BBOB problem groups and also for relating a problem to high-level, expert designed features, paving the way for automatic algorithm selection.}},
  author       = {{Mersmann, Olaf and Bischl, Bernd and Trautmann, Heike and Preuss, Mike and Weihs, Claus and Rudolph, Günter}},
  booktitle    = {{Proceedings of the 13th Annual Conference on Genetic and Evolutionary Computation}},
  isbn         = {{9781450305570}},
  keywords     = {{exploratory landscape analysis, evolutionary optimization, fitness landscape, benchmarking, BBOB test set}},
  pages        = {{829–836}},
  publisher    = {{Association for Computing Machinery}},
  title        = {{{Exploratory Landscape Analysis}}},
  doi          = {{10.1145/2001576.2001690}},
  year         = {{2011}},
}

@inproceedings{23858,
  abstract     = {{A large proportion of plastics today is compounded, which means the process from refining a raw material to the processable material. For this process compounding extruders are used which mostly involve tightly intermeshing, co-rotating twin screw extruders. These extruders consist of two closely spaced screws which rotate in the same direction and convey the raw material to the screw tip. These screws are surrounded by several barrel modules which heat or cool the material. As the whole design of the machine is modularly arranged the process behavior of a twin screw extruder depends for the main part on the arrangement of the screw and the barrel elements. Until today this arrangement and process optimization is conducted by experienced engineers and with the help of trial-and-error methods. Furthermore, theoretical models are used with which the behavior of the extruder is estimated. As these models are mostly very complex they are only made available with the realization in different software projects. One of the tools is called SIGMA. Within this paper SIGMA is introduced as a software to optimize a twin screw extruder. SIGMA supports the engineer already in the early stages of the extruder arrangement.}},
  author       = {{Kretzschmar, Nils and Schöppner, Volker}},
  booktitle    = {{Proceedings of the 2010 Summer Computer Simulation Conference}},
  keywords     = {{process optimization, polymer engineering, compounding, twin screw extruder, simulation}},
  pages        = {{133–140}},
  publisher    = {{Society for Computer Simulation International}},
  title        = {{{Simulating Tightly Intermeshing, Co-Rotating Twin Screw Extruders with SIGMA}}},
  year         = {{2010}},
}

@inproceedings{5685,
  abstract     = {{In double-sided markets for computing resources an optimal allocation schedule among job offers and requests subject to relevant capacity constraints can be determined. With increasing storage demands and emerging storage services the question how to schedule storage jobs becomes more and more interesting. Since such scheduling problems are often in the class NP-complete an exact computation is not feasible in practice. On the other hand an approximation to the optimal solution can easily be found by means of using heuristics. The problem with this attempt is that the suggested solution may not be exactly optimal and is thus less satisfying. Considering the two above mentioned solution approaches one can clearly find a trade-off between the optimality of the solution and the efficiency to get to a solution at all. This work proposes to apply and combine heuristics in optimization to gain from both of their benefits while reducing the problematic aspects. Following this method it is assumed to get closer to the optimal solution in a shorter time compared to a full optimization.}},
  author       = {{Finkbeiner, Josef and Bodenstein, Christian and Schryen, Guido and Neumann, Dirk}},
  booktitle    = {{18th European Conference on Information Systems (ECIS 2010)}},
  keywords     = {{Decision Support System, Algorithms, Optimization, Market Engineering}},
  title        = {{{Applying heuristic methods for job scheduling in storage markets}}},
  year         = {{2010}},
}

@article{4551,
  abstract     = {{An intentional positioning of optically active quantum dots using site-selective growth by a combination of molecular beam epitaxy (MBE) and focused ion beam (FIB) implantation in an all-ultra-high-vacuum (UHV) setup has been successfully demonstrated. A square array of periodic holes on GaAs substrate was fabricated with FIB of 30 keV ions followed by an in situ annealing step. Subsequently, the patterned holes were overgrown with an optimized amount of InAs in order to achieve site-selective growth of the QDs on the patterned holes. Under well-optimized conditions, a selectivity of single quantum dot growth in the patterned holes of 52% was achieved. Thereafter, carrier injection and subsequent radiative recombination from the positioned InAs/GaAs self-assembled QDs was investigated by embedding the QDs in the intrinsic part of a GaAs-based p–i–n junction device. Electroluminescence spectra taken at 77 K show interband transitions up to the fifth excited state from the QDs.}},
  author       = {{Mehta, Minisha and Reuter, Dirk and Melnikov, Alexander and Wieck, Andreas D. and Michaelis de Vasconcellos, Steffen and Baumgarten, Tim and Zrenner, Artur and Meier, Cedrik}},
  issn         = {{1386-9477}},
  journal      = {{Physica E: Low-dimensional Systems and Nanostructures}},
  keywords     = {{Molecular beam epitaxy, Focused ion beam, Self-assembled quantum dot, Electroluminescence}},
  number       = {{10}},
  pages        = {{2749--2752}},
  publisher    = {{Elsevier BV}},
  title        = {{{Intentionally positioned self-assembled InAs quantum dots in an electroluminescent p–i–n junction diode}}},
  doi          = {{10.1016/j.physe.2009.12.053}},
  volume       = {{42}},
  year         = {{2010}},
}

@inproceedings{9760,
  abstract     = {{Self-optimizing systems are able to adapt their behavior autonomously according to their current self-determined objectives. Unforeseen influences could lead to dependability-critical behavior of the system. Methods are required which secure self-optimizing systems during operation. These methods to increase the dependability of the system should already be taken into consideration in the design process. This paper presents a guideline for the dependability-oriented design of self-optimizing systems, which integrates established classical methods like failure mode and effects analysis as well as methods based on self-optimization. On the one hand self-optimization is used to increase the dependability of the system by integrating objectives like safety, availability, and reliability to the objectives of the system. On the other hand methods are required to ensure the self-optimization itself. As basis for this guideline serves the principle solution of the system. The six phases of the guideline extend the design process and lead to an enhanced principle solution. Additionally, the guideline illustrates phases to implement and validate the self-optimizing system. The proposed guideline is applied to an innovative rail-bound vehicle, called RailCab, which is equipped with self-optimizing function modules.}},
  author       = {{Sondermann-Wölke, Christoph and Hemsel, Tobias and Sextro, Walter and Gausemeier, Jürgen and Pook, Sebastian}},
  booktitle    = {{Industrial Informatics (INDIN), 2010 8th IEEE International Conference on}},
  keywords     = {{RailCab, dependability-critical behavior, dependability-oriented design, failure mode, rail-bound vehicle, secure self-optimizing systems, self-optimizing function modules, optimisation, railways, self-adjusting systems}},
  pages        = {{739 --744}},
  title        = {{{Guideline for the dependability-oriented design of self-optimizing systems}}},
  doi          = {{10.1109/INDIN.2010.5549490}},
  year         = {{2010}},
}

@inproceedings{9763,
  abstract     = {{Recent advances in information processing enable new kinds of technical systems, called self-optimizing systems. These systems are able to adapt their objectives and their behavior according to the current situation and influences autonomously. This behavior adaptation is non-deterministic and hence self-optimization is a risk to the system, e.g. if the result of the self-optimization process does not match the suddenly changed situation. In contrary, self-optimization could be used to increase the dependability by pursuing objectives like reliability and availability. In our preceding publications we introduced the so called multi-level dependability concept to cope with this new kind of systems (cf. [6]). This concept comprises the monitoring of the system behavior, the classification of the current situation, and the selection of the appropriate measure, if reliability limits are exceeded. In this paper we present for the first time experimental results. The dependability concept is implemented in the self-optimizing active guidance system of a railway vehicle. The test drives illustrate clearly that the proposed concept is able to cope with, e.g., sensor failures, and is able to increase the reliability and availability of the active guidance module.}},
  author       = {{Sondermann-Wölke, Christoph and Geisler, Jens and Sextro, Walter}},
  booktitle    = {{Reliability and Maintainability Symposium (RAMS), 2010 Proceedings - Annual}},
  issn         = {{0149-144X}},
  keywords     = {{availability, dependability concept, multilevel dependability concept, railway vehicle, reliability, self optimizing active guidance system, self optimizing railway guidance system, situation classification, system behavior monitoring, optimal control, railways, reliability theory, self-adjusting systems}},
  pages        = {{1 --6}},
  title        = {{{Increasing the reliability of a self-optimizing railway guidance system}}},
  doi          = {{10.1109/RAMS.2010.5448080}},
  year         = {{2010}},
}

@inproceedings{46405,
  abstract     = {{We present methods to answer two basic questions that arise when benchmarking optimization algorithms. The first one is: which algorithm is the ’best’ one? and the second one: which algorithm should I use for my real world problem? Both are connected and neither is easy to answer. We present methods which can be used to analyse the raw data of a benchmark experiment and derive some insight regarding the answers to these questions. We employ the presented methods to analyse the BBOB’09 benchmark results and present some initial findings.}},
  author       = {{Mersmann, Olaf and Preuss, Mike and Trautmann, Heike}},
  booktitle    = {{Proceedings of the 11th International Conference on Parallel Problem Solving from Nature: Part I}},
  isbn         = {{3642158439}},
  keywords     = {{benchmarking, multidimensional scaling, consensus ranking, evolutionary optimization, BBOB test set}},
  pages        = {{73–82}},
  publisher    = {{Springer-Verlag}},
  title        = {{{Benchmarking Evolutionary Algorithms: Towards Exploratory Landscape Analysis}}},
  year         = {{2010}},
}

@inproceedings{9736,
  abstract     = {{Self-optimizing mechatronic systems are a new class of technical systems. On the one hand, new challenges regarding dependability arise from their additional complexity and adaptivity. On the other hand, their abilities enable new concepts and methods to improve the dependability of mechatronic systems. This paper introduces a multi-level dependability concept for self-optimizing mechatronic systems and shows how planning can be used to improve the availability and reliability of systems in the operating stages.}},
  author       = {{Klöpper, Benjamin and Sondermann-Wölke, Christoph and Romaus, Christoph and Vöcking, Henner}},
  booktitle    = {{Computational Intelligence in Control and Automation, 2009. CICA 2009. IEEE Symposium on}},
  keywords     = {{multilevel dependability concept, probabilistic planning, self-optimizing mechatronic systems, systems reliability, mechatronics, planning (artificial intelligence), self-adjusting systems}},
  pages        = {{104 --111}},
  title        = {{{Probabilistic planning integrated in a multi-level dependability concept for mechatronic systems}}},
  doi          = {{10.1109/CICA.2009.4982790}},
  year         = {{2009}},
}

@inproceedings{9742,
  abstract     = {{New mechatronic systems, called self-optimizing systems, are able to adapt their behavior according to environmental, user and system specific influences. Self-optimizing systems are complex and due to their non-deterministic behavior comprise hidden risks, which cannot be foreseen in the design phase of the system. Therefore, this paper presents modifications of the current condition monitoring policy, to be able to cope with this new kind of systems. Beside avoiding critical situations evoked by self-optimization, the proposed concept uses self-optimization to increase the dependability of the system. In this case, the concept is applied to the active guidance module of an innovative rail-bound vehicle.}},
  author       = {{Sondermann-Wölke, Christoph and Sextro, Walter}},
  booktitle    = {{Future Computing, Service Computation, Cognitive, Adaptive, Content, Patterns, 2009. COMPUTATIONWORLD '09. Computation World:}},
  keywords     = {{condition monitoring, mechatronic systems, rail bound vehicle, rail guidance module, self-optimization, self-optimizing function modules, condition monitoring, mechatronics, railway rolling stock, self-adjusting systems}},
  pages        = {{15 --20}},
  title        = {{{Towards the Integration of Condition Monitoring in Self-Optimizing Function Modules}}},
  doi          = {{10.1109/ComputationWorld.2009.47}},
  year         = {{2009}},
}

@inproceedings{9576,
  abstract     = {{In neurosurgery, delineation of tumor boundaries during resection of brain tumors is of substantial relevance. During operation distinction between tumor and healthy tissue rely on the abilities of the surgeon based on visual and tactile differentiation. In this paper a high sensitivity actuator-sensor system using a piezoelectric bimorph is presented. Frequency shift and transfer function of the bimorphpsilas voltages are detected and evaluated. Sensorpsilas sensitivity is evaluated using two frequency controls strategies: A phase-locked loop (PLL) and a self-oscillating circuit. Results of measurements conducted on gel-phantoms are presented and discussed.}},
  author       = {{Uribe, David Oliva and Stroop, Ralf and Hemsel, Tobias and Wallaschek, Jörg}},
  booktitle    = {{Frequency Control Symposium, 2008 IEEE International}},
  issn         = {{1075-6787}},
  keywords     = {{biomedical measurement, brain, cancer, neurophysiology, phantoms, phase locked loops, piezoelectric actuators, surgery, tactile sensors, transfer functions, tumours, PLL, biomedical tissue differentiation system, brain tumor resection, frequency control, frequency shift, gel-phantom, high sensitivity actuator-sensor system, neurosurgery, phase-locked loop, piezoelectric actuators, piezoelectric bimorph, self-oscillating circuit, sensor sensitivity, tactile differentiation, tactile sensor system, transfer function, tumor boundary, visual differentiation, Biomedical measurements, Circuits, Frequency control, Neoplasms, Neurosurgery, Phase locked loops, Piezoelectric actuators, Surges, Transfer functions, Voltage}},
  pages        = {{91--94}},
  title        = {{{Development of a biomedical tissue differentiation system using piezoelectric actuators}}},
  doi          = {{10.1109/FREQ.2008.4622963}},
  year         = {{2008}},
}

@article{64041,
  abstract     = {{Three cis-dioxovanadium(V) complexes with similar N -salicylidenehydrazide ligands modeling hydrogen bonding interactions of vanadate relevant for vanadium haloperoxidases are studied by 51V solid-state NMR spectroscopy. Their parameters describing the quadrupolar and chemical shift anisotropy interactions (quadrupolar coupling constant C Q , asymmetry of the quadrupolar tensor η Q , isotropic chemical shift δ iso , chemical shift anisotropy δ σ , asymmetry of the chemical shift tensor η σ and the Euler angles α , β and γ ) are determined both experimentally and theoretically using DFT methods. A comparative study of different methods to determine the NMR parameters by numerical simulation of the spectra is presented. Detailed theoretical investigations on the DFT level using various basis sets and structural models show that by useful choice of the methodology, the calculated parameters agree to the experimental ones in a very good manner.}},
  author       = {{Schweitzer, Annika and Gutmann, Torsten and Wächtler, Maria and Breitzke, Hergen and Buchholz, Axel and Plass, Winfried and Buntkowsky, Gerd}},
  journal      = {{Solid State Nuclear Magnetic Resonance}},
  keywords     = {{51V NMR, Model system, Ab initio calculation, Cis-dioxovanadium(V) complex, Haloperoxidase, Numerical optimization, Quadrupolar interaction}},
  number       = {{1–2}},
  pages        = {{52–67}},
  title        = {{{51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases}}},
  doi          = {{10.1016/j.ssnmr.2008.02.003}},
  volume       = {{34}},
  year         = {{2008}},
}

