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1.
Utamima Amalia Reiners Torsten Ansaripoor Amir H. 《Annals of Operations Research》2022,316(2):955-977
Annals of Operations Research - In recent years, operations research in agriculture has improved the harvested yield, reduced the cost and time required for field operations, and maintained... 相似文献
2.
Theo Steininger Jait Dixit Philipp Frank Maksim Greiner Sebastian Hutschenreuter Jakob Knollmüller Reimar Leike Natalia Porqueres Daniel Pumpe Martin Reinecke Matev raml Csongor Varady Torsten Enßlin 《Annalen der Physik》2019,531(3)
NIFTy , “Numerical Information Field Theory,” is a software framework designed to ease the development and implementation of field inference algorithms. Field equations are formulated independently of the underlying spatial geometry allowing the user to focus on the algorithmic design. Under the hood, NIFTy ensures that the discretization of the implemented equations is consistent. This enables the user to prototype an algorithm rapidly in 1D and then apply it to high‐dimensional real‐world problems. This paper introduces NIFTy 3, a major upgrade to the original NIFTy framework. NIFTy 3 allows the user to run inference algorithms on massively parallel high performance computing clusters without changing the implementation of the field equations. It supports n‐dimensional Cartesian spaces, spherical spaces, power spaces, and product spaces as well as transforms to their harmonic counterparts. Furthermore, NIFTy 3 is able to handle non‐scalar fields, such as vector or tensor fields. The functionality and performance of the software package is demonstrated with example code, which implements a mock inference inspired by a real‐world algorithm from the realm of information field theory. NIFTy 3 is open‐source software available under the GNU General Public License v3 (GPL‐3) at https://gitlab.mpcdf.mpg.de/ift/NIFTy/tree/NIFTy_3 . 相似文献
3.
Inside Back Cover: Circularly Polarized Luminescence from Axially Chiral BODIPY DYEmers: An Experimental and Computational Study (Chem. Eur. J. 45/2016) 下载免费PDF全文
4.
Crosslinked poly(ethylene oxide) containing siloxanes fabricated through thiol‐ene photochemistry 下载免费PDF全文
Victor A. Kusuma Elliot A. Roth William P. Clafshenkel Steven S. Klara Xu Zhou Surendar R. Venna Erik Albenze David R. Luebke Meagan S. Mauter Richard R. Koepsel Alan J. Russell David Hopkinson Hunaid B. Nulwala 《Journal of polymer science. Part A, Polymer chemistry》2015,53(13):1548-1557
Homogenous amphiphilic crosslinked polymer films comprising of poly(ethylene oxide) and polysiloxane were synthesized utilizing thiol‐ene “ click ” photochemistry. A systematic variation in polymer composition was Carried out to obtain high quality films with varied amount of siloxane and poly(ethylene oxide). These films showed improved gas separation performance with high gas permeabilities with good CO2/N2 selectivity. Furthermore, the resulting films were also tested for its biocompatibility, as a carrier media which allow human adult mesenchymal stem cells to retain their capacity for osteoblastic differentiation after transplantation. The obtained crosslinked films were characterized using differential scanning calorimetry, dynamic mechanical analysis, thermogravimetric analysis, FTIR, Raman‐IR , and small angle X‐ray scattering. The synthesis ease and commercial availability of the starting materials suggests that these new crosslinked polymer networks could find applications in wide range of applications. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015 , 53, 1548–1557 相似文献
5.
Above,below, and in‐between the two glass transitions of ultrathin free‐standing polystyrene films: Thermal expansion coefficient and physical aging 下载免费PDF全文
In previous work we observed two simultaneous transitions in high molecular weight (MW) free‐standing polystyrene films that were interpreted as two thickness‐dependent reduced glass transition temperatures (Tgs). The weaker lower transition agreed well with the MW‐dependent Tg(h) previously reported, while the much stronger upper transition matched the MW‐independent Tg(h) previously observed in low‐MW free‐standing films. Here, we investigate the nature of these two transitions by inspecting the temperature dependence of the films' thermal coefficient of expansion (TCE) and present physical aging measurements using ellipsometry both below and in‐between the two transitions. TCE values indicate approximately 80 to 90% of the film solidifies at the upper transition, while only 10 to 20% remains mobile to lower temperatures, freezing out at the lower transition. Physical aging is observed at a temperature below the upper transition, but above the lower transition, indicative of the upper transition being an actual glass transition associated with the α‐relaxation. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 64–75 相似文献
6.
Dennis Jansen Johannes Gramüller Felix Niemeyer Torsten Schaller Matthias C. Letzel Stefan Grimme Hui Zhu Ruth M. Gschwind Jochen Niemeyer 《Chemical science》2020,11(17):4381
Organocatalysis has revolutionized asymmetric synthesis. However, the supramolecular interactions of organocatalysts in solution are often neglected, although the formation of catalyst aggregates can have a strong impact on the catalytic reaction. For phosphoric acid based organocatalysts, we have now established that catalyst–catalyst interactions can be suppressed by using macrocyclic catalysts, which react predominantly in a monomeric fashion, while they can be favored by integration into a bifunctional catenane, which reacts mainly as phosphoric acid dimers. For acyclic phosphoric acids, we found a strongly concentration dependent behavior, involving both monomeric and dimeric catalytic pathways. Based on a detailed experimental analysis, DFT-calculations and direct NMR-based observation of the catalyst aggregates, we could demonstrate that intermolecular acid–acid interactions have a drastic influence on the reaction rate and stereoselectivity of asymmetric transfer-hydrogenation catalyzed by chiral phosphoric acids.Supramolecular acid–acid interactions lead to competing monomeric and dimeric pathways in phosphoric acid catalysis – so that stereoselectivities depend on catalyst concentration. 相似文献
7.
Sarah R. Geenen Lysander Presser Dr. Torsten Hölzel Prof. Dr. Christian Ganter Prof. Dr. Thomas J. J. Müller 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(36):8064-8075
Differently 5-substituted 8-methoxypsoralens can be synthesized by an efficient synthetic route with various cross-coupling methodologies, such as Suzuki, Sonogashira and Heck reaction. Compared to previously synthesized psoralens, thereby promising daylight absorbing compounds as potentially active agents against certain skin diseases can be readily accessed. Extensive investigations of all synthesized psoralen derivatives reveal fluorescence in the solid state as well as several distinctly emissive derivatives in solution. Donor-substituted psoralens exhibit remarkable photophysical properties, such as high fluorescence quantum yields and pronounced emission solvatochromicity and acidochromicity, which were scrutinized by Lippert–Mataga and Stern–Volmer plots. The results indicate that the compounds exceed the limit of visible light, a significant factor for potential applications as an active agent. In addition, (TD)DFT calculations were performed to elucidate the underlying electronic structure and to assign experimentally obtained data. 相似文献
8.
Kinran Lau Felix Niemann Dr. Kaltum Abdiaziz Dr. Markus Heidelmann Yuke Yang Dr. Yujin Tong Dr. Michael Fechtelkord Prof. Torsten C. Schmidt Dr. Alexander Schnegg Prof. R. Kramer Campen Dr. Baoxiang Peng Prof. Martin Muhler Dr. Sven Reichenberger Prof. Stephan Barcikowski 《Angewandte Chemie (International ed. in English)》2023,62(12):e202213968
Both oxygen vacancies and surface hydroxyls play a crucial role in catalysis. Yet, their relationship is not often explored. Herein, we prepare two series of TiO2 (rutile and P25) with increasing oxygen deficiency and Ti3+ concentration by pulsed laser defect engineering in liquid (PUDEL), and selectively quantify the acidic and basic surface OH by fluoride substitution. As indicated by EPR spectroscopy, the laser-generated Ti3+ exist near the surface of rutile, but appear to be deeper in the bulk for P25. Fluoride substitution shows that extra acidic bridging OH are selectively created on rutile, while the surface OH density remains constant for P25. These observations suggest near-surface Ti3+ are highly related to surface bridging OH, presumably the former increasing the electron density of the bridging oxygen to form more of the latter. We anticipate that fluoride substitution will enable better characterization of surface OH and its correlation with defects in metal oxides. 相似文献
9.
Shenghao Li Jing Lin Mareen Schaller Sylvio Indris Xin Zhang Torsten Brezesinski Ce-Wen Nan Shuo Wang Florian Strauss 《Angewandte Chemie (International ed. in English)》2023,62(50):e202314155
Superionic solid electrolytes (SEs) are essential for bulk-type solid-state battery (SSB) applications. Multicomponent SEs are recently attracting attention for their favorable charge-transport properties, however a thorough understanding of how configurational entropy (ΔSconf) affects ionic conductivity is lacking. Here, we successfully synthesized a series of halogen-rich lithium argyrodites with the general formula Li5.5PS4.5ClxBr1.5-x (0≤x≤1.5). Using neutron powder diffraction and 31P magic-angle spinning nuclear magnetic resonance spectroscopy, the S2−/Cl−/Br− occupancy on the anion sublattice was quantitatively analyzed. We show that disorder positively affects Li-ion dynamics, leading to a room-temperature ionic conductivity of 22.7 mS cm−1 (9.6 mS cm−1 in cold-pressed state) for Li5.5PS4.5Cl0.8Br0.7 (ΔSconf=1.98R). To the best of our knowledge, this is the first experimental evidence that configurational entropy of the anion sublattice correlates with ion mobility. Our results indicate the possibility of improving ionic conductivity in ceramic ion conductors by tailoring the degree of compositional complexity. Moreover, the Li5.5PS4.5Cl0.8Br0.7 SE allowed for stable cycling of single-crystal LiNi0.9Co0.06Mn0.04O2 (s-NCM90) composite cathodes in SSB cells, emphasizing that dual-substituted lithium argyrodites hold great promise in enabling high-performance electrochemical energy storage. 相似文献
10.
Peptides and proteins are exposed to a variety of interfaces in a physiological environment, such as cell membranes, protein nanoparticles (NPs), or viruses. These interfaces have a significant impact on the interaction, self-assembly, and aggregation mechanisms of biomolecular systems. Peptide self-assembly, particularly amyloid fibril formation, is associated with a wide range of functions; however, there is a link with neurodegenerative diseases, such as Alzheimer's disease. This review highlights how interfaces affect peptide structure and the kinetics of aggregation leading to fibril formation. In nature, many surfaces are nanostructures, such as liposomes, viruses, or synthetic NPs. Once exposed to a biological medium, nanostructures are coated with a corona, which then determines their activity. Both accelerating and inhibiting effects on peptide self-assembly have been observed. When amyloid peptides adsorb to a surface, they typically concentrate locally, which promotes aggregation into insoluble fibrils. Starting from a combined experimental and theoretical approach, models that allow for a better understanding of peptide self-assembly near hard and soft matter interfaces are introduced and reviewed. Research results from recent years are presented and relationships between biological interfaces, such as membranes and viruses, and amyloid fibril formation are proposed. 相似文献