Digital ergonomics and digital work planning in university education: experiences from Germany and Austria.

The publication presents an overview of the use of digital human models (DHM) in academic education at five exemplary universities in Germany and Austria. In addition to the presentation of different human models, the integration of them into the respective lectures is discussed. The teaching concepts of the individual courses of the universities, exercise examples and scenarios are presented.

Reasons and Strategies for Privacy Features in Tracking and Tracing Systems-A Systematic Literature Review.

In the course of the digitization of production facilities, tracking and tracing of assets in the supply chain is becoming increasingly relevant for the manufacturing industry. The collection and use of real-time position data of logistics, tools and load carriers are already standard procedure in entire branches of the industry today. In addition to asset tracking, the technologies used also offer new possibilities for collecting and evaluating position and biometric data of employees.

Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason?

This study investigates how the various components (method, basis set, and treatment of solvent effects) of a theoretical approach influence the relative energies between keto and enol forms of acetylacetone, which is an important model system to study the solvent effects on chemical equilibria from experiment and theory. The computations show that the most popular density functional theory (DFT) approaches, such as B3LYP overestimate the stability of the enol form with respect to the keto form by approximately 10 kJ mol(-1), whereas the very promising SCS-MP2 approach is underestimating it. MP2 calculations indicate that in particular the basis set size is crucial.

Tautomeric equilibria of 3-formylacetylacetone: low-temperature NMR spectroscopy and ab initio calculations.

Keto-enol tautomerization of 3-formylacetylacetone has been studied by NMR spectroscopy, ab initio, and DFT calculations in the gas phase and continuum solvation. By employing very low temperatures in a freonic solvent, tautomeric and conformational equilibria in the slow exchange regime were analyzed in detail. The beta-tricarbonyl compound always adopts a structure with an enolized keto group irrespective of an increasing dielectric constant of the solvent when lowering the temperature of the Freon mixture.

Conformational analysis of arginine in gas phase--a strategy for scanning the potential energy surface effectively.

The determination of all possible low-lying energy conformers of flexible molecules is of fundamental interest for various applications. It necessitates a reliable conformational search that is able to detect all important minimum structures and calculates the energies on an adequate level of theory. This work presents a strategy to identify low-energy conformers using arginine as an example by means of a force-field based conformational search in combination with high-level geometry optimizations (RI-MP2/TZVPP+).

How important is molecular rigidity for the complex stability of artificial host-guest systems? A theoretical study on self-assembly of gas-phase arginine.

Arginine forms much less stable dimers than 2-(guanidiniocarbonyl)-1H-pyrrole-5-carboxylate although the principal binding interactions are very similar. The reasons for this difference are addressed in this work by state-of-the-art ab initio computations. The investigation shows that the extraordinary high stability of the 2-(guanidiniocarbonyl)-1H-pyrrole-5-carboxylate dimer results to about 50 % from the rigidity of its monomer.

Geometry and cooperativity effects in adenosine-carboxylic acid complexes.

NMR experiments and theoretical investigations were performed on hydrogen bonded complexes of specifically 1- and 7-15N-labeled adenine nucleosides with carboxylic acids. By employing a freonic solvent of CDClF2 and CDF3, NMR spectra were acquired at temperatures as low as 123 K, where the regime of slow hydrogen bond exchange is reached and several higher-order complexes were found to coexist in solution. Unlike acetic acid, chloroacetic acid forms Watson-Crick complexes with the proton largely displaced from oxygen to the nitrogen acceptor in an ion pairing structure.

"Knock-out" analogues as a tool to quantify supramolecular processes: a theoretical study of molecular interactions in guanidiniocarbonyl pyrrole carboxylate dimers.

It was recently shown experimentally that 5-(guanidiniocarbonyl)-1H-pyrrole-2-carboxylate 1, a self-complementary zwitterion, dimerizes even in water with an unprecedented high association constant of K = 170 M(-1) (J. Am. Chem.