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The elucidation of conformations and relative potential energies (rPEs) of small molecules has a long history across a diverse range of fields. Periodically, it is helpful to revisit what conformations have been investigated and to provide a consistent theoretical framework for which clear comparisons can be made. In this paper, we compute the minima, first- and second-order saddle points, and torsion-coupled surfaces for methanol, ethanol, propan-2-ol, and propanol using consistent high-level MP2 and CCSD(T) methods. While for certain molecules more rigorous methods were employed, the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pV5Z theory level was used throughout to provide relative energies of all minima and first-order saddle points. The rPE surfaces were uniformly computed at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ level. To the best of our knowledge, this represents the most extensive study for alcohols of this kind, revealing some new aspects. Especially for propanol, we report several new conformations that were previously not investigated. Moreover, two metrics are included in our analysis that quantify how the selected surfaces are similar to one another and hence improve our understanding of the relationship between these alcohols.
The objective of the FIVIS project is to develop a bicycle simulator which is able to simulate real life bicycle ride situations as a virtual scenario within an immersive environment. A sample test bicycle is mounted on a motion platform to enable a close to reality simulation of turns and balance situations. The visual field of the bike rider is enveloped within a multi-screen visualisation environment which provides visual data relative to the motion and activity of the test bicycle. That means the bike rider has to pedal and steer the bicycle as a usual bicycle, while the motion is recorded and processed to control the simulation. Furthermore, the platform is fed with real forces and accelerations that have been logged by a mobile data acquisition system during real bicycle test drives. Thus, using a feedback system makes the movements of the platform match to the virtual environment and the reaction of the driver (e.g. steering angle, step rate).
"Visual Computing" (VC) fasst als hochgradig aktuelles Forschungsgebiet verschiedene Bereiche der Informatik zusammen, denen gemeinsam ist, dass sie sich mit der Erzeugung und Auswertung visueller Signale befassen. Im Fachbereich Informatik der FH Bonn-Rhein-Sieg nimmt dieser Aspekt eine zentrale Rolle in Lehre und Forschung innerhalb des Studienschwerpunktes Medieninformatik ein. Drei wesentliche Bereiche des VC werden besonders in diversen Lehreinheiten und verschiedenen Projekten vermittelt: Computergrafik, Bildverarbeitung und Hypermedia-Anwendungen. Die Aktivitäten in diesen drei Bereichen fließen zusammen im Kontext immersiver virtueller Visualisierungsumgebungen.
Optical see-through displays are an established technology within augmented reality. Wearing such a display the users eyes automatically adapt to the luminance of the real world environment, while the virtual part is displayed using a steadybrightness. This often results in clear differences between real and virtual elements. This paper shows a technique for colorimetric compensation which avoids this effect. Furthermore algorithms for photometric compensation will be demonstrated. The appearance of background shapes and colours arise from the combination of the luminance of the background and the projected luminance of the object. These “ghosts” are photometrically compensated.
In this paper we present a new storytelling approach, called Hypermedia Novel (HYMN), that extends the classical narration concept of a story. We develop an underlying modular concept – the narration module – that facilitates a new manner of reception as well as creation of a story. The HYMN focuses on the recipient and his role of consuming a story and a heterogeneous group of creative authors by providing narration modules and their interfaces without defining the granularity of the modules. Using several kinds ofmultimedia elements and a hyperlink structure, we present a first demonstrator that implements this new concept. We also discuss improvements, e.g. MPEG-4/7, that support both reception by the audience, and the process of creating the story by a dispersed team of authors.
The Atmosphaeres project aims to reduce sufferers’ stress and pain levels by using 360° video environments that are presented in a highly immersive Head-Mounted Display (HMD). Here we report first insights of our prototype combination of the 360° video environments and the Oculus Rift, the HMD used for our project. We find that our ‘Atmosphaeres’ are capable of truly transporting the user to another, virtually created location, however, there were a number of restrictions with the first system, including image quality and nausea which we hope to eliminate with the system we present in this paper. There are also a number of research questions that need to be considered for the use of the Atmosphaeres in stress and pain management or for general relaxation purposes. These questions include whether 360° video environments are capable of reducing stress and experienced pain and whether changes to the Oculus Rift DK2 do in fact reduce the nausea that was often caused by the DK1. Sound is another important yet often under-considered factor in many Virtual Reality applications and questions we seek to answer revolve around how the quality and type of audio contribute to users’ feeling of presence and ultimately their stress and pain levels.
Imagine a person navigating on the trackball of a mouse - it would need full body control. In this article we describe the Virtual Balance, an input device for a responsive virtual environment. This device is driven by weight shift on a small platform and does neither require special training nor wearing uncomfortable equipment. The Virtual Balance aims at intuitive navigation through complex 3D space. It can be used to skate or fly like on a magic carpet through a virtual world. With shifts of body posture the navigator controls speed and direction of his/her movement in the model world, which is calculated from the changing pressure on three weight cells under the platform. Different fields of application are presented, showing scenarios already realized as well as a variety of possibilities for future use.
This study reports the geometries and electronic energies of n-octane's unique conformations using perturbation methods that best mimic CCSD(T) results. In total, the fully optimised minima of n-butane (2 conformations), n-pentane (4 conformations), n-hexane (12 conformations) and n-octane (96 conformations) were investigated at several different theory levels and basis sets. We find that DF-MP2.5/aug-cc-pVTZ is in very good agreement with the more expensive CCSD(T) results. At this level, we can clearly confirm the 96 stable minima which were previously found using a reparameterised density functional theory (DFT). Excellent agreement was found between their DFT results and our DF-MP2.5 perturbation results. Subsequent Gibbs free energy calculations, using scaled MP2/aug-cc-pVTZ zero-point vibrational energy and frequencies, indicate a significant temperature dependency of the relative energies, with a change in the predicted global minimum. The results of this work will be important for future computational investigations of fuel-related octane reactions and for optimisation of molecular force fields (e.g. lipids).
In this paper, we present a stereo-vision based approach for road sign detection. As opposed to traffic signs, which are typically made up of well-defined pictographs, road signs can contain arbitrary information. Here, color and shape are the main two cues that represent different classes of road signs, e.g. signs on the highway vs. signs on country roads. To that extent, the proposed model couples efficient low-level color-based segmentation in HSL space with higher-level constraints that integrate prior knowledge on sign geometry in 3D through stereo-vision. Additional robustness is obtained by temporal integration as well as by matching detected signs against the results of object detectors for other traffic participants. The effectiveness of our approach is demonstrated on a real-world stereo-vision dataset (3700 images) that has been captured from a moving vehicle on German highways and country roads. Our results indicate competitive performance at real-time speeds.
A new method for display and analysis of lipophilic/hydrophilic properties on molecular surfaces is presented. The present approach is based on the concept of Crippen and coworkers that the overall hydrophobicity of a molecule (measured as the logarithm of the partition coefficient in an octanol/water system) can be obtained as a superposition of single atom contributions. It is also based on the concept of molecular lipophilicity potentials (MLP) first introduced by Audry and coworkers in order to establish a 3D lipophilicity potential profile in the molecular environment. Instead of using a l/r- or an exponential distance law between the atomic coordinates and a point on the molecular surface, a new distance dependency is introduced for the calculation of an MLP-value on the solvent-accessible surface of the molecule. In the present formalism the Crippen values (introduced for atoms in their characteristic structural environment) are 'projected' onto the van der Waals surface of the molecule by a special weighting procedure. This guarantees that only those atomic fragments contribute significantly to the surface values that are in the close neighbourhood of the surface point. This procedure not only works for small molecules but also allows the characterization of the surfaces of biological macromolecules by means of local lipophilicity. Lipophilic and hydrophilic domains can be recognized by visual inspection of computer-generated images or by computational procedures using fuzzy logic strategies. Local hydrophobicities on different molecular surfaces can be quantitatively compared on the basis of the present approach.
In this paper, we describe an approach to academic teaching in computer science using storytelling as a means to investigate to hypermedia and virtual reality topics. Indications are shown that narrative activity within the context of a Hypermedia Novel related to educational content can enhance motivation for self-conducted learning and in parallel lead to an edutainment system of its own. In contrast to existing approaches the Hypermedia Novel environment allows an iterative approach to the narrative content, thereby integrating story authoring and story reception not only in the beginning but at any time. The narrative practice and background research as well as the resulting product can supplement lecture material with comparable success to traditional academic teaching approaches. On top of this there is the added value of soft skill training and a gain of expert knowledge in areas of personal background research.
Applications being designed for disabled people so far are showing three main issues: specific target user group, specialized user interface (UI) and interdependence problem. In addition, three essential criteria do also affect the application’s usability, namely time, efficiency and costs. In order to overcome these problems, we propose a different perspective of User-Centered Design (UCD) by dividing and analyzing the UI architecture design process over three interdependent spaces: User, Need and application. Finally we provide the reader with an algorithmic guideline towards minimizing the interdependence issue between interaction modalities.
In this paper, we describe an approach to use storytelling in academic teaching as a means for background research to hypermedia and virtual reality topics in computer science. Interactivity within this context means selective authoring rather than immersive interaction. In contrast to existing approaches a Hypermedia Novel environment allows an iterative approach to the narrative content, thereby integrating story authoring and story reception at any time. The narrative practice and background research as well as the resulting product can supplement lecture material with comparable success to traditional academic teaching approaches. In addition there is the added value of soft skill training and a gain of expert knowledge in areas of personal background research.
