Charge Migration in Organic Materials: Can Propagating Charges Affect the Key Physical Quantities Controlling Their Motion?

Charge migration is a ubiquitous phenomenon with profound implications throughout many areas of chemistry, physics, biology, and materials science. The long-term vision of designing functional materials with tailored molecular-scale properties has triggered an increasing quest to identify prototypical systems where truly molecular conduction pathways play a fundamental role. Such pathways can be formed due to the molecular organization of various organic materials and are widely used to discuss electronic properties at the nanometer scale. Here, we present a computational methodology to study charge propagation in organic molecular stacks at nano and sub-nanoscales and exploit this methodology to demonstrate that moving charge carriers strongly affect the values of the physical quantities controlling their motion. The approach is also expected to find broad application in the field of charge migration in soft matter systems.     

Aktuelle Aktivitäten zu den europäischen Rohstoff-Initiativen

The European Initiatives manifested in the Communications of the European Commission on Raw Materials, in the Strategic Implementation Plan of the European Innovation Partnership on Raw Materials and in the 2014 Call of the European Institute for Innovation & Technology (EIT) for a Knowledge and Innovation Community (KIC) on Raw Materials lead to manifold Austrian activities on Government level and on level of the Montanuniversitaet Leoben. The ESEE Region, thus East- and Southeast Europe has a special role.     

Properties of blocked linear systems

This paper presents a systematic study on the properties of blocked linear systems that have resulted from blocking discrete-time linear time invariant systems. The main idea is to explore the relationship between the blocked and the unblocked systems. Existing results are reviewed and a number of important new results are derived. Focus is given particularly on the zero properties of the blocked system as no such study has been found in the literature.     

Clothing-Related Burn Casualties: An Overlooked Problem?

Between 1997 and 2006, more than 4,300 serious burn injuries per year in the United States were associated with clothing. Ages 5–14 had the highest average annual burn injury rate, and ages 25–64 had the lowest rate. There were 120 deaths per year in the United States associated with clothing burns between 1999 and 2004. The death rate for those over 65 was six times the national average. The General Wearing Apparel Standard has regulated the flammability of clothing worn in the United States since 1953. Nearly all of the clothing-related injuries and deaths have occurred in fires involving apparel that complied with this Standard. Despite the size of this problem, there is no organized national activity under way to begin to address these casualties. Experience with the Children’s Sleepwear Flammability Standards, issued in the 1970s, suggests that safer garments can be manufactured that would prevent many clothing burn injuries and deaths. A more stringent up-to-date flammability standard, production of safer garments, use of warning labels, and educated consumers are needed.     

Handling Climate Change – Establishing Waste CO2 Management A View from Biotechnology

The biggest material flows induced by industry are realized in energy production. Coal, oil and gas as raw material streams are moved from their deposits to their further converting. From there product streams are branched out. However, the biggest material flow of this industry is waste CO₂ mobilized by chemical conversion from fossil deposits and released into the atmosphere. A waste management is urgently needed to reduce the amount of this flow, to neutralize its effects on environment and to establish applications yielding a return. Natural backflow of CO₂ from the atmosphere to the biosphere waits for completion by industrial methods in order to shift it to a dimension equalizing the finally unavoidable amount of waste CO₂ flow into the atmosphere.     

Dynamic X-ray radiography for the determination of foamed bitumen bubble area distribution

Foam bitumen is highly efficient in wetting and coating the surface of mineral aggregate at lower temperature. In order to improve understanding and characterization of the bitumen foam, X-ray radiography was used to study the formation and decay of bitumen foam in 2D representation. Image segmentation analysis was used to determine the foam bubble size distribution. In addition, the main parameters influencing foam bitumen formation, water content, and temperature were also investigated. The results demonstrate the influence of the water content on morphology and expansion of foam bitumen bubbles. Adding more water in the foaming process leads to quick collapse of bubbles and intensifies coalescence of foam bitumen. Higher temperatures produces larger bubbles at early foaming stage compared to lower temperature. Moreover the morphology of bubble formation depends on the types of bitumen used. An exponential function has been implemented to represent the bubble area distribution.     

Identification and Structure–Activity Relationship Studies of Small‐Molecule Inhibitors of the Methyllysine Reader Protein Spindlin1

The methyllysine reader protein Spindlin1 has been implicated in the tumorigenesis of several types of cancer and may be an attractive novel therapeutic target. Small‐molecule inhibitors of Spindlin1 should be valuable as chemical probes as well as potential new therapeutics. We applied an iterative virtual screening campaign, encompassing structure‐ and ligand‐based approaches, to identify potential Spindlin1 inhibitors from databases of commercially available compounds. Our in silico studies coupled with in vitro testing were successful in identifying novel Spindlin1 inhibitors. Several 4‐aminoquinazoline and quinazolinethione derivatives were among the active hit compounds, which indicated that these scaffolds represent promising lead structures for the development of Spindlin1 inhibitors. Subsequent lead optimization studies were hence carried out, and numerous derivatives of both lead scaffolds were synthesized. This resulted in the discovery of novel inhibitors of Spindlin1 and helped explore the structure–activity relationships of these inhibitor series.