Staying on track - Keeping things running in a high-end scientific imaging core facility.

Modern life science research is a collaborative effort. Few research groups can single-handedly support the necessary equipment, expertise and personnel needed for the ever-expanding portfolio of technologies that are required across multiple disciplines in today's life science endeavours. Thus, research institutes are increasingly setting up scientific core facilities to provide access and specialised support for cutting-edge technologies.

What we can learn from deep space communication for reproducible bioimaging and data analysis.

Multiple initiatives have attempted to define and recommend the annotation of images with metadata. However, proper documentation of complex and evolving projects is a difficult task, and the variety of storage methods—electronic labnotebooks, metadata servers, repositories and manuscripts—along with data from different time points of a given project leads to either redundancy in annotation or omissions. In this Commentary, we discuss how to tackle this problem, taking inspiration from space communication which uses error-correction protocols based on redundancy for data transmission.

Designing hexaphyrins for high-potential NLO switches: the synergy of core-modifications and -substitutions.

Due to the enormous size of the chemical compound space, usually only small regions are traversed with traditional direct molecular design approaches making the discovery for novel functionalized molecules for nonlinear optical applications challenging. By applying inverse molecular design algorithms, we aim to efficiently explore larger regions of the compound space in search of promising hexaphyrin-based molecular switches as measured by their first-hyperpolarizability () contrast. We focus on the 28R → 30R switch with a functionalization pattern allowing for centrosymmetric OFF states yielding zero response.

Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins.

Despite the central role of aromaticity in the chemistry of expanded porphyrins, the evaluation of aromaticity remains difficult for these extended macrocycles. The presence of multiple conjugation pathways and different planar and nonplanar π-conjugation topologies makes the quantification of global and local aromaticity even more challenging. In neutral expanded porphyrins, the predominance of the aromatic conjugation pathway passing through the imine-type nitrogens and circumventing the amino NH groups is established.

Fine-Tuning of Nonlinear Optical Contrasts of Hexaphyrin-Based Molecular Switches Using Inverse Design.

In the search for new nonlinear optical (NLO) switching devices, expanded porphyrins have emerged as ideal candidates thanks to their tunable chemical and photophysical properties. Introducing -substituents to these macrocycles is a successful strategy to enhance the NLO contrasts. Despite its potential, the influence of -substitution on their structural and geometrical properties has been scarcely investigated.

Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems.

Expanded porphyrins provide a versatile route to molecular switching devices due to their ability to shift between several π-conjugation topologies encoding distinct properties. DFT remains the workhorse for modeling such extended macrocycles, when taking into account their size and huge conformational flexibility. Nevertheless, the stability of Hückel and Möbius conformers depends on a complex interplay of different factors, such as hydrogen bonding, π···π stacking, steric effects, ring strain, and electron delocalization.

A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones.

The performance of density functionals and wavefunction methods for describing the thermodynamics and kinetics of hydride reductions of 2-substituted cyclohexanones has been evaluated for the first time. A variety of exchange correlation functionals ranging from generalized gradient approximations to double hybrids have been tested and their performance to describe the facial selectivity of hydride reductions of cyclohexanones has been carefully assessed relative to the CCSD(T) method. Among the tested methods, an approach in which single-point energy calculations using the double hybrid B2PLYP-D3 functional on ωB97X-D optimized geometries provides the most accurate transition state energies for these kinetically-controlled reactions.

Towards the Design of Optically Active Thiophene S-Oxides using Quantum Chemistry.

The importance of axially chiral biaryls has risen steeply in the recent decades. This structural motif proved to be successful in catalytic asymmetric synthesis and the configuration of the biaryl axis is decisive for the biological activity. A new approach for the atroposelective synthesis of biaryls would be through a cycloaddition between an enantiopure phenyl-substituted thiophene S-oxide and an alkyne.

Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids.

With their versatile molecular topology and aromaticity, porphyrinoid systems combine remarkable chemistry with interesting photophysical properties and nonlinear optical properties. Hence, the field of application of porphyrinoids is very broad ranging from near-infrared dyes to opto-electronic materials. From previous experimental studies, aromaticity emerges as an important concept in determining the photophysical properties and two-photon absorption cross sections of porphyrinoids.

New electron delocalization tools to describe the aromaticity in porphyrinoids.

The role of aromaticity in porphyrinoids is a current subject of debate due to the intricate structure of these macrocycles, which can adopt Hückel, Möbius and even figure-eight conformers. One of the main challenges in these large π-conjugated structures is identifying the most conjugated pathway because, among aromaticity descriptors, there are very few that can be applied coherently to this variety of conformers. In this paper, we have investigated the conjugated pathways in nine porphyrinoid compounds using several aromaticity descriptors, including BLA, BOA, FLU and HOMA, as well as the recently introduced AV1245 and AV indices.

Development and implementation of a residency project advisory board.

Purpose: The development and implementation of a residency project advisory board (RPAB) to manage multiple pharmacy residents' yearlong projects across several residency programs are described.

Summary: Preceptor and resident feedback during our annual residency program review and strategic planning sessions suggested the implementation of a more-coordinated approach to the identification, selection, and oversight of all components of the residency project process. A panel of 7 department leaders actively engaged in residency training and performance improvement was formed to evaluate the residency project process and provide recommendations for change.

Understanding the molecular switching properties of octaphyrins.

Several expanded porphyrins switch between Hückel, Möbius and twisted-Hückel topologies, encoding different aromaticity and NLO properties. Since the topological switch can be induced by different external stimuli, expanded porphyrins represent a promising platform to develop molecular switches for molecular electronic devices. In order to determine the optimum conditions for efficient molecular switches from octaphyrins, we have carried out a comprehensive quantum chemical study focusing on the conformational preferences and aromaticity of [36]octaphyrins.

Understanding conductivity in molecular switches: a real space approach in octaphyrins.

In recent years, expanded porphyrins have emerged as a promising class of π-conjugated molecules that display unique electronic, optical and conformational properties. Several expanded porphyrins can switch between planar and twisted conformations, which have different photophysical properties. Such a change of topology involves a Hückel-Möbius aromaticity switch in a single molecule and it can be induced by solvent, pH and metallation.

Understanding the fundamental role of π/π, σ/σ, and σ/π dispersion interactions in shaping carbon-based materials.

Noncovalent interactions involving aromatic rings, such as π-stacking and CH/π interactions, are central to many areas of modern chemistry. However, recent studies proved that aromaticity is not required for stacking interactions, since similar interaction energies were computed for several aromatic and aliphatic dimers. Herein, the nature and origin of π/π, σ/σ, and σ/π dispersion interactions has been investigated by using dispersion-corrected density functional theory, energy decomposition analysis, and the recently developed noncovalent interaction (NCI) method.

Implementation of pharmacy services in a telemedicine intensive care unit.

Purpose: The implementation of a remote intensive care unit (ICU) pharmacy service in a 13-hospital health system is discussed.

Summary: Significant challenges for small hospitals are timely, consistent delivery of critical care and being able to have highly experienced critical care physicians, nurses, and pharmacists available onsite within the ICU during all hours of the day. To remedy these problems, Aurora Health Care turned to telemedicine.

[The economics of contralateral laparoscopic inguinal hernia exploration. Cost calculation of herniotomy in infants].

Background: Diagnostic laparoscopy (DL) of the contralateral side during inguinal herniotomy via the hernia sack may avoid a subsequent second operation. Can this procedure however also reduce costs in the German health care system?

Methods: Prospective analysis was performed of children operated on for inguinal hernia (IH) from March 2006 until October 2007. Using a linear mathematic model, the costs for different scenarios were calculated regarding the risk of contralateral IH.

[Early and late complications after implantation of central venous catheters].

The use of implantable central venous catheters by the puncture-technique of Nagy is a safe method performed by trained surgeons. Due to the high mobility and then reduction of painful blood samples this method contributes favourably to the improvement of the quality of life of children with chronic diseases. The analysis of 140 catheters implanted in the Department of Pediatric Surgery of the University of Leipzig between 1995 and 2000 showed 11 cases with early complications.

Comparison of haemostatic parameters in arterial and venous blood from patients with peripheral arterial occlusive disease.

Background: Several studies proved the co-existence of peripheral arterial occlusive disease (PAOD) and hypercoagulability. However, in practice coagulation parameters are mainly determined from venous blood samples. In this study several coagulation parameters in arterial and venous blood were examined for differences and the validity of coagulation parameters determined in venous blood was investigated.