Refine
Departments, institutes and facilities
Document Type
- Conference Object (34)
- Article (18)
- Part of a Book (2)
- Preprint (2)
- Contribution to a Periodical (1)
- Doctoral Thesis (1)
- Working Paper (1)
Year of publication
Keywords
- Content Module (2)
- Original Story (2)
- edutainment (2)
- fuzzy logic (2)
- hypermedia (2)
- 3D shape (1)
- AR (1)
- Alkane (1)
- Augmented reality (1)
- Background music (1)
GL-Wrapper for Stereoscopic Rendering of Standard Applications for a PC-based Immersive Environment
(2007)
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.
The Covid-19 pandemic has challenged educators across the world to move their teaching and mentoring from in-person to remote. During nonpandemic semesters at their institutes (e.g. universities), educators can directly provide students the software environment needed to support their learning - either in specialized computer laboratories (e.g. computational chemistry labs) or shared computer spaces. These labs are often supported by staff that maintains the operating systems (OS) and software. But how does one provide a specialized software environment for remote teaching? One solution is to provide students a customized operating system (e.g., Linux) that includes open-source software for supporting your teaching goals. However, such a solution should not require students to install the OS alongside their existing one (i.e. dual/multi-booting) or be used as a complete replacement. Such approaches are risky because of a) the students' possible lack of software expertise, b) the possible disruption of an existing software workflow that is needed in other classes or by other family members, and c) the importance of maintaining a working computer when isolated (e.g. societal restrictions). To illustrate possible solutions, we discuss our approach that used a customized Linux OS and a Docker container in a course that teaches computational chemistry and Python3.
In an effort to assist researchers in choosing basis sets for quantum mechanical modeling of molecules (i.e. balancing calculation cost versus desired accuracy), we present a systematic study on the accuracy of computed conformational relative energies and their geometries in comparison to MP2/CBS and MP2/AV5Z data, respectively. In order to do so, we introduce a new nomenclature to unambiguously indicate how a CBS extrapolation was computed. Nineteen minima and transition states of buta-1,3-diene, propan-2-ol and the water dimer were optimized using forty-five different basis sets. Specifically, this includes one Pople (i.e. 6-31G(d)), eight Dunning (i.e. VXZ and AVXZ, X=2-5), twenty-five Jensen (i.e. pc-n, pcseg-n, aug-pcseg-n, pcSseg-n and aug-pcSseg-n, n=0-4) and nine Karlsruhe (e.g. def2-SV(P), def2-QZVPPD) basis sets. The molecules were chosen to represent both common and electronically diverse molecular systems. In comparison to MP2/CBS relative energies computed using the largest Jensen basis sets (i.e. n=2,3,4), the use of smaller sizes (n=0,1,2 and n=1,2,3) provides results that are within 0.11--0.24 and 0.09-0.16 kcal/mol. To practically guide researchers in their basis set choice, an equation is introduced that ranks basis sets based on a user-defined balance between their accuracy and calculation cost. Furthermore, we explain why the aug-pcseg-2, def2-TZVPPD and def2-TZVP basis sets are very suitable choices to balance speed and accuracy.
A generic approach to describing shape and topography of arbitrary objects is presented, using linguistic variables to combine different features in one fuzzy descriptor. Although the origin of the method lies in molecular visualization and drug design, it can be applied in principle to any surface represented by a polygon mesh. Two approaches to shape description are presented that both lead to linguistic variables that can be used for surface segmentation by means of shape: One approach is based on the calculation of canonical curvatures, the other describes the "embeddedness" of a surface area related to the overall geometry of a 3D object.
Energy Profiles of the Ring Puckering of Cyclopentane, Methylcyclopentane and Ethylcyclopentane
(2019)
Benches and Caves
(1998)
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.
Quantum mechanical theories are used to search and optimized the conformations of proposed small molecule candidates for treatment of SARS-CoV-2. These candidate compounds are taken from what is reported in the news and in other pre-peer-reviewed literature (e.g. ChemRxiv, bioRxiv). The goal herein is to provided predicted structures and relative conformational stabilities for selected drug and ligand candidates, in the hopes that other research groups can make use of them for developing a treatment.