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Simultaneous detection of cyanide and heavy metals for environmental analysis by means of µISEs
(2010)
Energy Profiles of the Ring Puckering of Cyclopentane, Methylcyclopentane and Ethylcyclopentane
(2019)
GL-Wrapper for Stereoscopic Rendering of Standard Applications for a PC-based Immersive Environment
(2007)
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.
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.
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.
Distributed Video Production
(1996)
Video production is inherently distributed: Broadcasters are physically distributed over several sites and studios, they increasingly outsource video production and post-production to specialized studios or upcoming virtual studios. Thus there is an increasing demand for the enabling technology for distributed video production.
Der virtuelle Wetterfrosch
(1997)
This paper presents an overview on and reports on early experiences of the European ACTS project AC089 called „Distributed Video Production (DVP)“ which started in late 1995. Central to DVP are distributed pilot applications for professional digital video production over ATM broadband networks (LAN and WAN). Distributed video production refers to situations where the cameras, recorders, switches, mixers and other equipment used in video production (or post-production) are located at several sites linked by high bandwidth network connections. The DVP project investigates requirements of broadcasters for several forms of distributed video production and runs a series of trials of distributed virtual studios, distributed rehearsals and remote video editing and retrieval. Together with North American partners a transatlantic broadband ATM link will be tested for distributed virtual reality simulations. This paper reports about two initial tests with a German public broadcaster and the German Telekom. DVP project partners are GMD and about 20 broadcasters, computer and video equipment manufacturers, and video production companies. More information can be obtained from http://viswiz.gmd.de/DVP