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Institut
The algorithm for automated functional groups detection and extraction of organic molecules developed by Peter Ertl is implemented on the basis of the Chemistry Development Kit (CDK).
Folder Basic contains the basic ErtlFunctionalGroupsFinder code and test code for integration in Java projects.
Folder CDK contains CDK library jar file cdk-2.2.jar that ErtlFunctionalGroupsFinder works with.
Folder Evaluation contains sample code for evaluation of functional groups with ErtlFunctionalGroupsFinder.
Folder JUnit 4 contains library jar files for unit testing.
Folder Performance contains a jar library for performance tests.
ErtlFunctionalGroupsFinder is described in the scientific literature
In this paper, the effect of computed tomography (CT) values of metals in 12-bit and 16-bit extended Hounsfield Unit (EHU) scale on dose calculations in radiotherapy treatment planning systems (TPS) were quantified. Dose simulations for metals in water environment were performed with the software PRIMO in 6MV photon mode. The depth dose profiles were analysed and the relative dose differences between the metals determined with 12-bit and 16-bit CT imaging, respectively, were calculated. Maximum dose differences of ΔAl= 3.0%, ΔTi= 4.5%, ΔCr= 6.2% and ΔCu= 11.6% were measured. In order to increase the accuracy of dose calculation on patients with implants, CT imaging in the EHU scale is recommended.
The purpose of this work was to develop and investigate a radiofrequency (RF) coil to perform image studies on small animals using the 7T magnetic resonance imaging (MRI) system, installed in the imaging platform in the autopsy room (Portuguese acronym PISA), at the University of Sao Paulo, Brazil, which is the unique 7T MRI scanner installed in South America. Due to a high demand to create new specific coils for this 7T system, it is necessary to carefully assess the distribution of electromagnetic (EM) fields generated by the coils and evaluate the patient/object safety during MRI procedures. To achieve this goal 3D numerical methods were used to design and analyse a 8-rungs transmit/receive linearly driven birdcage coil for small animals. Calculated magnetic field (B 1) distributions generated by the coil were crosschecked with measured results, indicating good confidence in the simulated results.
In this research computer tomography (CT) iterative reconstruction (IR) algorithms are investigated, specifically the impact of their statistical and model-based strength on image quality in low-dose lung screening CT protocols in comparison to filtered back projection (FBP). It has been probed whether statistical, model-based IR in conjunction with low-dose, and ultra-low-dose protocols are suitable for lungcancer screening. To this end, artificial lung nodules shaped as spheres and spicules made from material with calibrated Hounsfield units (HU) were attached on marked positions in the lung structure of an anthropomorphic phantom. Nodule positions were selected by distinguished radiologists. The phantom with nodules was scanned on a CT Scanner using standard high contrast (SHC), low-dose (LD) and ultra low-dose (ULD) protocol. For reconstruction FBP and the IR algorithm ADMIRE at three different …
The article highlights gender codes in design, particularly in web design, by means of current examples. Different aspects of gender-specific design are looked at in detail and their inherent problems discussed: on the one hand the development of a special solution (gender-specific for women), on the other hand, web design with reduced functionality and simplification of information (i.e. image representation) which sometimes even leads to a negation of technology. The article illustrates that gender codes and stereotypical role models can be embodied on different design levels of web design (use and artefact): in structure/navigation, in creative elements by the use of shape, colour and imagery and on a textual level. These design decisions have an impact on the power of users to act, their individual gender identity and the structural gender identity/social perception of gender. The article demonstrates that gender codes in current web design are very present and aims to sensitize the topic.
When a hydrophilic solute in water is suddenly turned into a hydrophobic species, for instance, by photoionization, a layer of hydrated water molecules forms around the solute on a time scale of a few picoseconds. We study the dynamic buildup of the hydration shell around a hydrophobic solute on the basis of a time-dependent dielectric continuum model. Information about the solvent is spectroscopically extracted from the relaxation dynamics of a test dipole inside a static Onsager sphere in the nonequilibrium solvent. The growth process is described phenomenologically within two approaches. First, we consider a time-dependent thickness of the hydration layer that grows from zero to a finite value over a finite time. Second, we assume a time-dependent complex permittivity within a finite layer region around the Onsager sphere. The layer is modeled as a continuous dielectric with a much slower fluctuation dynamics. We find a time-dependent frequency shift down to the blue of the resonant absorption of the dipole, together with a dynamically decreasing line width, as compared to bulk water. The blue shift reflects the work performed against the hydrogen-bonded network of the bulk solvent and is a directly measurable quantity. Our results are in agreement with an experiment on the hydrophobic solvation of iodine in water.
Ultrafast Energy Transfer in Excitonically Coupled Molecules Induced by a Nonlocal Peierls Phonon
(2019)
Molecular vibration can influence exciton transfer via either a local (intramolecular) Holstein or a nonlocal (intermolecular) Peierls mode. We show that a strong vibronic coupling to a nonlocal mode dramatically speeds up the transfer by opening an additional transfer channel. This Peierls channel is rooted in the formation of a conical intersection of the excitonic potential energy surfaces. For increasing Peierls coupling, the electronically coherent transfer for weak coupling turns into an incoherent transfer of a localized exciton through the intersection for strong coupling. The interpretation in terms of a conical intersection intuitively explains recent experiments of ultrafast energy transfer in photosynthetic and photovoltaic molecular systems.
We study a quantum two-level system under the influence of two independent baths, i.e., a sub-Ohmic pure dephasing bath and an Ohmic or sub-Ohmic relaxational bath. We show that cooling such a system invariably polarizes one of the two baths. A polarized relaxational bath creates an effective asymmetry. This asymmetry can be suppressed by additional dephasing noise. This being less effective, the more dominant low frequencies are in the dephasing noise. A polarized dephasing bath generates a large shift in the coherent oscillation frequency of the two-level system. This frequency shift is little affected by additional relaxational noise nor by the frequency distribution of the dephasing noise itself. As our model reflects a typical situation for superconducting phase qubits, our findings can help optimize cooling protocols for future quantum electronic devices.
A compact and efficient PEM electrolyser stack design based on hydraulic single cell compression
(2019)
This technical report is about the architecture and integration of commercial UAVs in Search and Rescue missions. We describe a framework that consists of heterogeneous UAVs, a UAV task planner, a bridge to the UAVs, an intelligent image hub, and a 3D point cloud generator. A first version of the framework was developed and tested in several training missions in the EU project TRADR.
Purpose
Although courage has generally been understood as a powerful virtue, research to establish it as a psychological construct is in its infancy. We examined courage in organizations against the backdrop of positive psychology with a design in the Grounded Theory tradition that connects Positive Organizational Behavior and Positive Organizational Scholarship.
Method
The sample consists of organizations that define courage in their mission statement and organizations without such a definition. It includes employees and executives, exploring workplace courage on the macro as well as the micro level. Eleven organizations and 23 participants contributed to the interview study.
Results
Applying Glaser's theoretical coding, specifically the C-family, we propose that courage arises from a decisional conflict in three major domains: the self, social interaction, and performance. It is located on a continuum between apathy and foolhardiness and can take on reactive, proactive, or autonomous forms. Whether and to what extent courage manifests, is a dynamic process contingent upon organizational structure, culture, and communication climate as well as individual cognitiveaffective personality systems.
Limitations
The model depicts the complexity of the phenomenon, rather than details of its individual components. It goes beyond pre-defined categories and prevailing definitions.
Implications
Modern organizations are characterized by volatility, uncertainty, complexity, and ambiguity (VUCA).
Courage is crucial in such an environment and can be systematically fostered across the whole human
resource management cycle.
Value
The study advances theory building on courage in the workplace and highlights its potential to be
measured, developed and managed for more effective work performance.
Purpose
Although the systemic approach to the leadership concept seems to fit well into our modern complex and dynamic work environment, only little research has been conducted to define and assess systemic leadership. In this study we therefore developed and assessed criterion validity of the
multidimensional systemic leadership inventory (SLI, Sülzenbrück & Externbrink, 2017).
Methodology
We conducted two cross-sectional survey among managers and employees of various organizations (N = 143 and N = 150).
Results
We found a robust five-factor structure of the SLI, comprising systemic thinking, self-knowledge, solution-oriented communication, creating meaning and delegation. Regarding criterion validity, a significant positive correlation of systemic leadership was found with affective commitment, while a significant negative correlation with emotional strain in occupational contexts occurred. These overall positive outcomes for employees were not undermined by negative personality traits of the employee (Machiavellianism), while strong growth need strength further enhanced positive effects on affective commitment.
Limitations
Since all variables were measured as self-reports, common method variance could limit our findings.
Practical Implications
Systemic leadership is a very promising new approach for leaders to ensure committed and less strained employees.
Value
Systemic leadership, especially in terms of a leaders’ understanding of organizational and private systems influencing work behaviour of all members of an organization, is a promising novel leadership model suitable to address challenges of complex and dynamic work environments.
Purpose
So far, there are several approaches of measuring the Dark Triad traits, but still all of them are
personality questionnaires with at least questionable usability for applied contexts such as Human
Resource Management.
The purpose of the study is the development of a structured interview with the aim of measuring the Dark Triad in a rather qualitative way that increases social validity for the respondents.
Design/Methodology/Approach/Intervention
In the present study, 15 executives from the telecommunications industry were interviewed on their personal evaluation of management success and derailment. Afterwards, their personality traits of the Dark Triad were measured with the help of the Short Dark Triad Scale. Subsequently, the data from qualitative and quantitative research were examined for correlations using the mixed-method approach.
Results
The results of the mixed-method approach showed a statistically significant correlation between the Short Dark Triad Scale and the ratings for narcissism, Machiavellianism and subclinical psychopathy in the Dark Triad interview.
Limitations
Replicating the results in a bigger sample and a deeper investigation of the criterion-related validity as well as an integration of multiple raters can provide more confidence in our results.
Research/Practical Implications
Structured interviews allow the measurement of personality traits in a more convenient way especially in personnel selection and development processes. Identifying subclinical traits in leadership candidates can, e.g. prevent management derailment.
Originality/Value
The present study advances the measurement methods of the Dark Triad.