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Geometries, stabilities, electronic properties and NMR-shielding of cucurbit[6]uril–spermine host-ligand complexes are investigated with DFT calculations and compared to experimental results. Cucurbit[6]uril and spermine can form complexes with two different minimum energy geometries and corresponding characteristic differences in NMR shielding. The energetically preferred complex geometry has a perfect inversion symmetry and its proton NMR shielding agrees very well with experimental results. The cucurbit[6]uril host molecule shows a distinct geometrical flexibility in ligand binding which allows an induced fit of the spermine ligand. The energetic barrier for the rotation of spermine in the favourable complex is approximated to be in the order of a few kilocalories per mole.
We present a scheme for cooling a vibrational mode of a magnetic molecular nanojunction by a spin-polarized charge current upon exploiting the interaction between its magnetic moment and the vibration. The spin-polarized charge current polarizes the magnetic moment of the nanoisland, thereby lowering its energy. A small but finite coupling between the vibration and the magnetic moment permits a direct exchange of energy such that vibrational energy can be transferred into the magnetic state. For positive bias voltages, this generates an effective cooling of the molecular vibrational mode. We determine parameter regimes for the cooling of the vibration to be optimal. Although the flowing charge current inevitably heats up the vibrational mode via Ohmic energy losses, we show that due to the magnetomechanical coupling, the vibrational energy (i.e, the effective phonon temperature) can be lowered below 50% of its initial value, when the two leads are polarized anti-parallel. In contrast to the cooling effect for positive bias voltages, net heating of the vibrational mode occurs for negative bias voltages. The cooling effect is enhanced for a stronger anti-parallel magnetic polarization of the leads, while the heating is stronger for a larger parallel polarization. Yet, dynamical cooling is also possible with parallel lead alignments when the two tunneling barriers are asymmetric.
The one-phonon inelastic low energy helium atom scattering theory is adapted to cases where the target monolayer is a p(1x1) commensurate square lattice. Experimental data for para-H2/NaCl(001) are re-analyzed and the relative intensities of energy loss peaks in the range 6 to 9 meV are determined. The case of the H2/NaCl(001) monolayer for 26 meV scattering energy is computationally challenging and difficult because it has a much more corrugated surface than those in the previous applications for triangular lattices. This requires a large number of coupled channels for convergence in the wave-packet-scattering calculation and a long series of Fourier amplitudes to represent the helium-target potential energy surface. A modified series is constructed in which a truncated Fourier expansion of the potential is constrained to give the exact value of the potential at some key points and which mimics the potential with fewer Fourier amplitudes. The shear horizontal phonon mode is again accessed by the helium scattering for small misalignment of the scattering plane relative to symmetry axes of the monolayer. For 1° misalignment, the calculated intensity of the longitudinal acoustic phonon mode frequently is higher than that of the shear horizontal phonon mode in contrast to what was found at scattering energies near 10 meV for triangular lattices of Ar, Kr, and Xe on Pt(111).
The purpose of the paper is to contribute to the inner workings of transformational leadership in the context of organizational change. According to the organizational role theory, role conflict is proposed as a mediator between transformational leadership and affective commitment to change and irritation. Cross-sectional data were collected in a German company in the textiles sector, undergoing a pervasive IT-related change. Confirmatory factor analysis and structural equation modeling was performed for validity and hypothesis testing. The findings suggest that role conflict acts as a full mediator in the relationship between transformational leadership and affective commitment to change, as well as irritation. Transformational leadership is often discussed in terms of change-oriented leadership. Surprisingly, only a few studies have examined the specific impact of transformational leadership on attitudinal outcomes during change processes, yet. Consequently, research on the underlying psychological mechanisms of the relationship is scarce, too.
Leadership Beyond Narcissism: On the Role of Compassionate Love as Antecedent of Servant Leadership
(2020)
While we already know a lot about the outcomes and boundary conditions of servant leadership, there is still a need for research on its antecedents. Building on the theory of purposeful work behavior and further theorizing by van Dierendonck and Patterson (2015), we examine if leaders’ propensity for compassionate love will evoke servant leadership behavior. At the same time, we contrast compassionate love to leaders’ narcissism as psychological counterpart to compassionate love, because narcissism is not associated with leader effectiveness, but with leader emergence instead. We collected data from 170 leader-follower-dyads in a field study in Germany, while measuring leaders’ compassionate love and narcissism, and followers’ perceptions of servant leadership. We found a positive association between leaders’ compassionate love and servant leadership behavior, while narcissism was negatively associated with servant leadership. Theoretical and practical implications, as well as pathways for future research are discussed.
Due to high power density and superior efficiency, polymer electrolyte membrane fuel cells (PEMFC) are believed to play a significant role for carbon dioxide emissions free electrical energy systems in the future. Unlike in Carnot processes, chemical energy in the form of hydrogen and oxygen is converted directly into electrical energy without a further process step. One issue in the development of PEMFCs for mobile or stationary applications is the utilization of rare and expensive catalyst material like platinum within the membrane electrode assembly (MEA) see figure 1. In addition, the objective is to reduce production costs and to increase the lifetime of PEMFC. One approach to improve PEMFCs is the development of intelligent electrode architectures. However, cost effective high performance materials are necessary to reach the development targets.
Membrane electrode assemblies (MEA) developed at the Westphalian Energy Institute for polymer electrolyte membrane fuel cells (PEMFC) are high tech systems containing various materials structured in nanoscale, at which electrochemical reactions occur on catalyst nano particle surfaces. For low reactance homogeneous compression of the MEA’s layers is necessary. A novel stack architecture for electrochemical cells, especially PEMFC as well as PEM electrolysers, has been developed according to achieve ideal cell operation conditions. Single cells of such a stack are inserted into flexible slots that are surrounded by hydraulic media. While operation the hydraulic media is pressurised which leads to an even compression and cooling of the stack’s cells. With this stack design it has been possible to construct a test facility for simultaneous characterisation of several MEA samples. As compression and temperature conditions of every single sample are equal, with the novel test system the effect of e.g. different electrode configurations can be investigated. Furthermore, the modular stack design leads to the development of hybrid energy applications combining fuel cells, electrolysers, batteries as well as metal hydride tanks in one system.
The translation of images of chemical structures into machine-readable representations of the depicted molecules is known as optical chemical structure recognition (OCSR). There has been a lot of progress over the last three decades in this field, but the development of systems for the recognition of complex hand-drawn structure depictions is still at the beginning. Currently, there is no data for the systematic evaluation of OCSR methods on hand-drawn structures available. Here we present DECIMER — Hand-drawn molecule images, a standardised, openly available benchmark dataset of 5088 hand-drawn depictions of diversely picked chemical structures. Every structure depiction in the dataset is mapped to a machine-readable representation of the underlying molecule. The dataset is openly available and published under the CC-BY 4.0 licence which applies very few limitations. We hope that it will contribute to the further development of the field.
The translation of images of chemical structures into machine-readable representations of the depicted molecules is known as optical chemical structure recognition (OCSR). There has been a lot of progress over the last three decades in this field, but the development of systems for the recognition of complex hand-drawn structure depictions is still at the beginning. Currently, there is no data for the systematic evaluation of OCSR methods on hand-drawn structures available. Here we present DECIMER - Hand-drawn molecule images, a standardised, openly available benchmark dataset of 5088 hand-drawn depictions of diversely picked chemical structures. Every structure depiction in the dataset is mapped to a machine-readable representation of the underlying molecule. The dataset is openly available and published under the CC-BY 4.0 licence which applies very few limitations. We hope that it will contribute to the further development of the field.
The development of deep learning-based optical chemical structure recognition (OCSR) systems has led to a need for datasets of chemical structure depictions. The diversity of the features in the training data is an important factor for the generation of deep learning systems that generalise well and are not overfit to a specific type of input. In the case of chemical structure depictions, these features are defined by the depiction parameters such as bond length, line thickness, label font style and many others. Here we present RanDepict, a toolkit for the creation of diverse sets of chemical structure depictions. The diversity of the image features is generated by making use of all available depiction parameters in the depiction functionalities of the CDK, RDKit, and Indigo. Furthermore, there is the option to enhance and augment the image with features such as curved arrows, chemical labels around the structure, or other kinds of distortions. Using depiction feature fingerprints, RanDepict ensures diversely picked image features. Here, the depiction and augmentation features are summarised in binary vectors and the MaxMin algorithm is used to pick diverse samples out of all valid options. By making all resources described herein publicly available, we hope to contribute to the development of deep learning-based OCSR systems.
The development of deep learning-based optical chemical structure recognition (OCSR) systems has led to a need for datasets of chemical structure depictions. The diversity of the features in the training data is an important factor for the generation of deep learning systems that generalise well and are not overfit to a specific type of input. In the case of chemical structure depictions, these features are defined by the depiction parameters such as bond length, line thickness, label font style and many others. Here we present RanDepict, a toolkit for the creation of diverse sets of chemical structure depictions. The diversity of the image features is generated by making use of all available depiction parameters in the depiction functionalities of the CDK, RDKit, and Indigo. Furthermore, there is the option to enhance and augment the image with features such as curved arrows, chemical labels around the structure, or other kinds of distortions. Using depiction feature fingerprints, RanDepict ensures diversely picked image features. Here, the depiction and augmentation features are summarised in binary vectors and the MaxMin algorithm is used to pick diverse samples out of all valid options. By making all resources described herein publicly available, we hope to contribute to the development of deep learning-based OCSR systems.
Recent years have seen a sharp increase in the development of deep learning and artificial intelligence-based molecular informatics. There has been a growing interest in applying deep learning to several subfields, including the digital transformation of synthetic chemistry, extraction of chemical information from the scientific literature, and AI in natural product-based drug discovery. The application of AI to molecular informatics is still constrained by the fact that most of the data used for training and testing deep learning models are not available as FAIR and open data. As open science practices continue to grow in popularity, initiatives which support FAIR and open data as well as open-source software have emerged. It is becoming increasingly important for researchers in the field of molecular informatics to embrace open science and to submit data and software in open repositories. With the advent of open-source deep learning frameworks and cloud computing platforms, academic researchers are now able to deploy and test their own deep learning models with ease. With the development of new and faster hardware for deep learning and the increasing number of initiatives towards digital research data management infrastructures, as well as a culture promoting open data, open source, and open science, AI-driven molecular informatics will continue to grow. This review examines the current state of open data and open algorithms in molecular informatics, as well as ways in which they could be improved in future.
Three-dimensional magnetic resonance medical images may contain scanner- and patient-induced geometric distortion. For qualitative diagnosis, geometric errors of a few millimeters are often tolerated. However, quantitative applications such as image-guided neurosurgery and radiotherapy can require an accuracy of a millimeter or better. We have developed a method to accurately measure scanner-induced geometric distortion and to correct the MR images for this type of distortion. The method involves a number of steps. First, a specially designed phantom is scanned that contains a large number of reference structures on positions with a manufacturing error of less than 0.05 mm. Next, the positions of the reference structures are automatically detected in the scanned images and a higher-order polynomial distortion-correction transformation is estimated. Then the patient is scanned and the transformation is applied to correct the patient images for the detected distortion. The distortion-correction method is explained in detail in this paper. The accuracy of the method has been measured with synthetically generated phantom scans that contain an exactly-known amount and type of distortion. The reproducibility of the method has been measured by applying it to a series of consecutive phantom scans. Validation results are briefly described in this paper, a more-detailed description is given in another submission to SPIE Medical Imaging 2001.
Among all additive manufacturing processes, Directed Energy Deposition-Arc (DED-Arc) shows significantly shorter production times and is particularly suitable for large-volume components of simple to medium complexity. To exploit the full potential of this process, the microstructural, mechanical and corrosion behavior have to be studied. High stickout distances lead to a large offset, which leads to an instable electric arc and thus defects such as lack of fusion. Since corrosion preferentially occurs at such defects, the main objective of this work is to investigate the influence of the stickout distance on the corrosion
behavior and microstructure of stainless steel manufactured by DED-Arc.
Within the heterogenous structure of the manufactured samples lack of fusion defects were detected. The quantity of such defects was reduced by applying a shorter stickout distance. The corrosion behavior of the additively manufactured specimens was investigated by means of potentiodynamic polarization measurements. The semi-logarithmic current density potential curves showed a similar course and thus similar corrosion resistance like that of the conventionally forged sample. The polarization curve of the reference material shows numerous current peaks, both in the anodic and cathodic regions. This metastable behavior is induced by the presence of manganese sulfides. On the sample surface a local attack by pitting corrosion was identified.
Cardiac and liver computed tomography (CT) perfusion has not been routinely implemented in the clinic and requires high radiation doses. The purpose of this study is to examine the radiation exposure and technical settings for cardiac and liver CT perfusion scans at different CT scanners. Two cardiac and three liver CT perfusion protocols were examined with the N1 LUNGMAN phantom at three multi-slice CT scanners: a single-source (I) and second- (II) and third-generation (III) dual-source CT scanners. Radiation doses were reported for the CT dose index (CTDIvol) and dose–length product (DLP) and a standardised DLP (DLP10cm) for cardiac and liver perfusion. The effective dose (ED10cm) for a standardised scan length of 10 cm was estimated using conversion factors based on the International Commission on Radiological Protection (ICRP) 110 phantoms and tissue-weighting factors from ICRP 103. The proposed total lifetime attributable risk of developing cancer was determined as a function of organ, age and sex for adults. Radiation exposure for CTDIvol, DLP/DLP10 cm and ED10 cm during CT perfusion was distributed as follows: for cardiac perfusion (II) 144 mGy, 1036 mGy·cm/1440 mGy·cm and 39 mSv, and (III) 28 mGy, 295 mGy·cm/279 mGy·cm and 8 mSv; for liver perfusion (I) 225 mGy, 3360 mGy·cm/2249 mGy·cm and 54 mSv, (II) 94 mGy, 1451 mGy·cm/937 mGy·cm and 22 mSv, and (III) 74 mGy, 1096 mGy·cm/739 mGy·cm and 18 mSv. The third-generation dual-source CT scanner applied the lowest doses. Proposed total lifetime attributable risk increased with decreasing age. Even though CT perfusion is a high-dose examination, we observed that new-generation CT scanners could achieve lower doses. There is a strong impact of organ, age and sex on lifetime attributable risk. Further investigations of the feasibility of these perfusion scans are required for clinical implementation.
The aim of this phantom study is to examine radiation doses of dual- and single-energy computed tomography (DECT and SECT) in the chest and upper abdomen for three different multi-slice CT scanners. A total of 34 CT protocols were examined with the phantom N1 LUNGMAN. Four different CT examination types of different anatomic regions were performed both in single- and dual-energy technique: chest, aorta, pulmonary arteries for suspected pulmonary embolism and liver. Radiation doses were examined for the CT dose index CTDIvol and dose-length product (DLP). Radiation doses of DECT were significantly higher than doses for SECT. In terms of CTDIvol, radiation doses were 1.1–3.2 times higher, and in terms of DLP, these were 1.1–3.8 times higher for DECT compared with SECT. The third-generation dual-source CT applied the lowest dose in 7 of 15 different examination types of different anatomic regions.
Adhesive organs enable insects to reversibly adhere to substrates even during rapid locomotion. In this process a very fast but reliable change of adhesion and detachment is realised. The stick insect Carausius morosus detaches its adhesive organs by peeling them off the substrate, meaning little areas of the adhesive organs are detached one after another. For such a detachment mechanism low pulling forces are needed. A detachment mechanism as peeling seems also for artificial adhesion devices to be the easiest and the most effortless mechanism for detachment. However, artificial adhesion devices mostly exhibit a solid backing layer preventing effortless peeling. To lift up and detach a small area at the corner of an adhesion device the backing layer has to be tilted, resulting in a deformation of the whole adhesion device, which requires high forces. Subdividing the backing layer into small subunits allows a detachment of a small area at the corner of the adhesion device without deforming the rest of the adhesion device. Thereby, less force is needed to initiate and to complete detachment. To realise an easy detachment of artificial adhesion devices we constructed a holder, which gradually detaches an adhesion device from two sides off the substrate. During normal loading the subunits of the holder interlock with each other so that the pulling force is equally distributed over the whole contact area of the adhesion device ensuring maximal adhesion force. In addition, the holder can be used to increase adhesion during application of the adhesion device. When brought into contact with the substrate with lifted sides, which are lowered subsequently, air trapping is prevented and hence the area of contact can be maximised.
Adhesive organs like arolia of insects allow these animals to climb on different substrates by creating high adhesion forces. According to the Dahlquist criterion, arolia must be very soft exhibiting an effective Young's modulus of below 100 kPa to adhere well to different substrates. In previous studies the effective Young´s moduli of adhesive organs were determined using indentation tests yielding their structure to be very soft indeed. However, arolia show a layered structure, thus the values measured by indentation tests comprise the effective Young´s moduli of the whole organs. In this study, a new approach is illustrated to measure the Young´s modulus of the outermost layer of the arolium, i.e. of the epicuticle, of the stick insect Carausius morosus by tensile testing. Due to the inner fibrous structure of the arolium tensile tests allow the characterisation of the overlying epicuticle.
Stereo Camera Setup for 360° Digital Image Correlation to Reveal Smart Structures of Hakea Fruits
(2024)
About forty years after its first application, digital image correlation (DIC) has become an established method for measuring surface displacements and deformations of objects under stress. To date, DIC has been used in a variety of in vitro and in vivo studies to biomechanically characterise biological samples in order to reveal biomimetic principles. However, when surfaces of samples strongly deform or twist, they cannot be thoroughly traced. To overcome this challenge, different DIC setups have been developed to provide additional sensor perspectives and, thus, capture larger parts of an object’s surface. Herein, we discuss current solutions for this multi-perspective DIC, and we present our own approach to a 360 DIC system based on a single stereo-camera setup. Using this setup, we are able to characterise the desiccation-driven opening mechanism of two woody Hakea fruits over their entire surfaces. Both the breaking mechanism and the actuation of the two valves in predominantly dead plant material are models for smart materials. Based on these results, an evaluation of the setup for 360 DIC regarding its use in deducing biomimetic principles is given. Furthermore, we propose a way to improve and apply the method for future measurements.
We investigate the possibility to use update propagation methods for optimizing the evaluation of continuous queries. Update propagation allows for the efficient determination of induced changes to derived relations resulting from an explicitly performed base table update. In order to simplify the computation process, we propose the propagation of updates with different degrees of granularity which corresponds to an incremental query evaluation with different levels of accuracy. We show how propagation rules for diferent update granularities can be systematically derived, combined and further optimized by using Magic Sets. This way, the costly evaluation of certain subqueries within a continuous query can be systematically circumvented allowing for cutting down on the number of pipelined tuples considerably.
The concept of “Internationalisation at Home“ has gained momentum with the increasing digitalization of education and limitations on mobility. Collaborative Online International Learning (COIL) is an innovative, cost-effective instructional method that promotes intercul-tural learning through online collaboration between faculty and students from different countries or locations. The benefits of using COIL courses have been widely recognized, with learners developing intercultural competencies, digital skills, international education experi-ence, and global awareness.
However, multicultural communication in project environments can be complex and demand awareness of cultural variations . The creation and development of effective cross-cultural collectivism, trust, communication, and empathy in leadership is an important ingredient for remote project collaborations success. This is an area that has been least explored in re-search on communication in virtual teams.
The GIPE projects are mainly carried out as so-called Collaborative Online International Learning (COIL) events. However, to gain a “real world“ experience abroad in an intercultural team, students from all partner universities can participate in the Spring School being held for two weeks in Germany and the Germany students present and hand-over the results in the country of the partner university. The main objective of this research was to examine the experiences of students participating in the GIPE project and to evaluate the effectiveness of the project in enhancing intercultural competencies and fostering collaboration among stu-dents from different continents. This paper will also explore the implications of the GIPE project for Education 2.0 considering the COVID-19 pandemic and the future of education delivery and administration transformation.
This Article introduces two research projects towards assistive robotic arms for people with severe body impairments. Both projects aim to develop new control and interaction designs to promote accessibility and a better performance for people with functional losses in all four extremities, e.g. due to quadriplegic or multiple sclerosis. The project MobILe concentrates on using a robotic arm as drinking aid and controlling it with smart glasses, eye-tracking and augmented reality. A user oriented development process with participatory methods were pursued which brought new knowledge about the life and care situation of the future target group and the requirements a robotic drinking aid needs to meet. As a consequence the new project DoF-Adaptiv follows an even more participatory approach, including the future target group, their family and professional caregivers from the beginning into decision making and development processes within the project. DoF-Adaptiv aims to simplify the control modalities of assistive robotic arms to enhance the usability of the robotic arm for activities of daily living. lo decide on exemplary activities, like eating or open a door, the future target group, their family and professional caregivers are included in the decision making process. Furthermore all relevant stakeholders will be included in the investigation of ethical, legal and social implications as well as the identification of potential risks. This article will show the importance of the participatory design for the development and research process in MobILe and DoF-Adaptiv.
Design and Development of a Bioreactor System for Mechanical Stimulation of Musculoskeletal Tissue
(2023)
We report on the development of a bioreactor system for mechanical stimulation of musculoskeletal tissues. The ultimate object is to improve the quality of medical treatment following injuries of the enthesis tissue. To this end, the tissue formation process through the effect of mechanical stimulation is investigated. A six-well system was designed, 3D printed and tested. An integrated actuator creates strain by applying a force. A contactless position sensor monitors the travels. An electronic circuit controls the bioreactor using a microcontroller. An IoT platform connects the microcontroller to a smartphone, enabling the user to alter variables, trigger actions and monitor the system. The system was stabilised by implementing two PID controllers and safety measures. The results show that the bioreactor design is suited to execute mechanical stimulation and to investigate the tissue formation and regeneration process …
Opportunities and Challenges in Mixed-Reality for an Inclusive Human-Robot Collaboration Environment
(2018)
This paper presents an approach to enhance robot control using Mixed-Reality. It highlights the opportunities and challenges in the interaction design to achieve a Human-Robot Collaborative environment. In fact, Human-Robot Collaboration is the perfect space for social inclusion. It enables people, who suffer severe physical impairments, to interact with the environment by providing them movement control of an external robotic arm. Now, when discussing about robot control it is important to reduce the visual-split that different input and output modalities carry. Therefore, Mixed-Reality is of particular interest when trying to ease communication between humans and robotic systems.
Segmentation of radio-angiographic images using morphological filters, thinning and region growing
(1997)
Corporate Social Responsibility and Diversity Management. Theoretical Approaches and Best Practices
(2017)
This book provides unique insights into how the idea of quota laws to get women on to corporate boards gained international momentum from its origins in Norway. Invaluable insights are gained through the stories of actors involved in shaping the discourse and practice on women of boards.
In exploring political contexts, the role of the advocacy movement, experiences of women directors themselves and latest research findings, the contributors provide a comprehensive overview of the rationales, processes and outcomes of formal approaches to gender diversity on boards. Drawing on insights from political, business and academic actors, the book discusses how and why the Norwegian law on gender equality on corporate boards is turning into a blueprint for action internationally.
Getting Women on to Corporate Boards will prove an invaluable resource for policy-makers, principle-setters, practitioners and students interested in the international lessons from Norway, as well as for current and potential female directors.