@article{VishnevetskayaHildebrandDyakonovaetal.2018, author = {Vishnevetskaya, Natalya S. and Hildebrand, Viet and Dyakonova, Margarita A. and Niebuur, Bart-Jan and Kyriakos, Konstantinos and Raftopoulos, Konstantinos N. and Di, Zhenyu and M{\"u}ller-Buschbaum, Peter and Laschewsky, Andre and Papadakis, Christine M.}, title = {Dual orthogonal switching of the "Schizophrenic" self-assembly of diblock copolymers}, series = {Macromolecules : a publication of the American Chemical Society}, volume = {51}, journal = {Macromolecules : a publication of the American Chemical Society}, number = {7}, publisher = {American Chemical Society}, address = {Washington}, issn = {0024-9297}, doi = {10.1021/acs.macromol.8b00096}, pages = {2604 -- 2614}, year = {2018}, abstract = {Based on diblock copolymers, a pair of "schizophrenic" micellar systems is designed by combining a nonionic and thermoresponsive block with a zwitterionic block, which is thermoresponsive and salt-sensitive. The nonionic block is poly(N-isopropylacrylamide) (PNIPAM) or poly(N-isopropylmethacrylamide) (PNIPMAM) and exhibits a lower critical solution temperature (LCST) behavior in aqueous solution. The zwitterionic block is a polysulfobetaine, i.e., poly(4((3-methacrylamidopropyl)dimethylammonio)butane-1-sulfonate) (PSBP), and has an upper critical solution temperature (UCST) behavior with the clearing point decreasing with increasing salt concentration. The PSBP-b-PNIPAM and PSBP-b-PNIPMAM diblock copolymers are prepared by successive reversible addition-fragmentation chain transfer (RAFT) polymerizations. The PSBP block is chosen such that the clearing point of the homopolymer is significantly higher in pure water than the cloud point of PNIPAM or PNIPMAM. Using turbidimetry, H-1 NMR, and small-angle neutron scattering, we investigate the overall phase behavior as well as the structure and interaction between the micelles and the intermediate phase, both in salt-free D2O and in 0.004 M NaBr in D2O in a wide temperature range. We find that PSBP-b-PNIPAM at 50 g L-1 in salt-free D2O is turbid in the entire temperature range. It forms spherical micelles below the cloud point of PNIPAM and cylindrical micelles above. Similar behavior is observed for PSBP-b-PNIPMAM at 50 g L-1 in salt-free D2O with a slight and smooth increase of the light transmission below the cloud point of PNIPMAM and an abrupt decrease above. Upon addition of 0.004 M NaBr, the UCST-type cloud point of the PSBP-block is notably decreased, and an intermediate regime is encountered below the cloud point of PNIPMAM, where the light transmission is slightly enhanced. In this regime, the polymer solution exhibits behavior typical for polyelectrolyte solutions. Thus, double thermosensitive and salt-sensitive behavior with "schizophrenic" micelle formation is found, and the width of the intermediate regime, where both blocks are hydrophilic, can be tuned by the addition of electrolyte.}, language = {en} } @misc{PavlenkoSanderMitzscherlingetal.2016, author = {Pavlenko, Elena S. and Sander, Mathias and Mitzscherling, Steffen and Pudell, Jan-Etienne and Zamponi, Flavio and R{\"o}ssle, Matthias and Bojahr, Andre and Bargheer, Matias}, title = {Azobenzene - functionalized polyelectrolyte nanolayers as ultrafast optoacoustic transducers}, volume = {8}, doi = {10.1039/C6NR01448H}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-101996}, pages = {13297 -- 13302}, year = {2016}, abstract = {We introduce azobenzene-functionalized polyelectrolyte multilayers as efficient, inexpensive optoacoustic transducers for hyper-sound strain waves in the GHz range. By picosecond transient reflectivity measurements we study the creation of nanoscale strain waves, their reflection from interfaces, damping by scattering from nanoparticles and propagation in soft and hard adjacent materials like polymer layers, quartz and mica. The amplitude of the generated strain ε ∼ 5 × 10-4 is calibrated by ultrafast X-ray diffraction.}, language = {en} } @article{KlinkaImrichDaniheletal.2005, author = {Klinka, Karel D. and Imrich, Jan and Danihel, I. and Bohm, Stanislav and Kristian, Pavol and Harnul'akova, S. and Pihlaja, Kalevi and Koch, Andreas and Kleinpeter, Erich}, title = {Configuration and E/Z interconversion mechanism of O(S)-allyl-S(O)-methyl-N-(acridin-9-yl)iminothiocarbonate}, issn = {0749-1581}, year = {2005}, abstract = {The configuration and dynamic behavior of O-allyl-S-methyl-N-(acridin-9-yl)iminothiocarbonate (1) and its S- allyl-O-methyl regioisomer (2) were studied using quantum chemical calculations and by applying a novel graphical method to scatter maps obtained from MD simulations for evaluation of an NOE-weighted internuclear distance (r(NOE)). Energy calculations indicated that the Z configuration was predominant for each compound and, further, this was supported both by the calculated chemical shifts and the rNOE. Both N-inversion- and rotation-type transition-state structures were also calculated for the E/Z isomerization process, the results indicating that the preferred interconversion mechanism for 1 is N-inversion, but contrastingly, interconversion via rotation is equally as probable as N-inversion for 2. This supports the notion that one or the other or both pathways can be active and each system needs to be assessed on a case- by-case basis. Copyright (c) 2005 John Wiley \& Sons, Ltd}, language = {en} } @article{KumarHesseRaoetal.2020, author = {Kumar, Rohini and Hesse, Fabienne and Rao, P. Srinivasa and Musolff, Andreas and Jawitz, James and Sarrazin, Francois and Samaniego, Luis and Fleckenstein, Jan H. and Rakovec, Oldrich and Thober, S. and Attinger, Sabine}, title = {Strong hydroclimatic controls on vulnerability to subsurface nitrate contamination across Europe}, series = {Nature Communications}, volume = {11}, journal = {Nature Communications}, number = {1}, publisher = {Nature Publishing Group UK}, address = {London}, issn = {2041-1723}, doi = {10.1038/s41467-020-19955-8}, pages = {1 -- 10}, year = {2020}, abstract = {Subsurface contamination due to excessive nutrient surpluses is a persistent and widespread problem in agricultural areas across Europe. The vulnerability of a particular location to pollution from reactive solutes, such as nitrate, is determined by the interplay between hydrologic transport and biogeochemical transformations. Current studies on the controls of subsurface vulnerability do not consider the transient behaviour of transport dynamics in the root zone. Here, using state-of-the-art hydrologic simulations driven by observed hydroclimatic forcing, we demonstrate the strong spatiotemporal heterogeneity of hydrologic transport dynamics and reveal that these dynamics are primarily controlled by the hydroclimatic gradient of the aridity index across Europe. Contrasting the space-time dynamics of transport times with reactive timescales of denitrification in soil indicate that similar to 75\% of the cultivated areas across Europe are potentially vulnerable to nitrate leaching for at least onethird of the year. We find that neglecting the transient nature of transport and reaction timescale results in a great underestimation of the extent of vulnerable regions by almost 50\%. Therefore, future vulnerability and risk assessment studies must account for the transient behaviour of transport and biogeochemical transformation processes.}, language = {en} } @article{DattaSachsFreitasdaCruzetal.2021, author = {Datta, Suparno and Sachs, Jan Philipp and Freitas da Cruz, Harry and Martensen, Tom and Bode, Philipp and Morassi Sasso, Ariane and Glicksberg, Benjamin S. and B{\"o}ttinger, Erwin}, title = {FIBER}, series = {JAMIA open}, volume = {4}, journal = {JAMIA open}, number = {3}, publisher = {Oxford Univ. Press}, address = {Oxford}, issn = {2574-2531}, doi = {10.1093/jamiaopen/ooab048}, pages = {10}, year = {2021}, abstract = {Objectives: The development of clinical predictive models hinges upon the availability of comprehensive clinical data. Tapping into such resources requires considerable effort from clinicians, data scientists, and engineers. Specifically, these efforts are focused on data extraction and preprocessing steps required prior to modeling, including complex database queries. A handful of software libraries exist that can reduce this complexity by building upon data standards. However, a gap remains concerning electronic health records (EHRs) stored in star schema clinical data warehouses, an approach often adopted in practice. In this article, we introduce the FlexIBle EHR Retrieval (FIBER) tool: a Python library built on top of a star schema (i2b2) clinical data warehouse that enables flexible generation of modeling-ready cohorts as data frames. Materials and Methods: FIBER was developed on top of a large-scale star schema EHR database which contains data from 8 million patients and over 120 million encounters. To illustrate FIBER's capabilities, we present its application by building a heart surgery patient cohort with subsequent prediction of acute kidney injury (AKI) with various machine learning models. Results: Using FIBER, we were able to build the heart surgery cohort (n = 12 061), identify the patients that developed AKI (n = 1005), and automatically extract relevant features (n = 774). Finally, we trained machine learning models that achieved area under the curve values of up to 0.77 for this exemplary use case. Conclusion: FIBER is an open-source Python library developed for extracting information from star schema clinical data warehouses and reduces time-to-modeling, helping to streamline the clinical modeling process.}, language = {en} }