Search results for "Configuration"
showing 10 items of 601 documents
Vibrational circular dichroism studies of exceptionally strong chirality inducers in liquid crystals.
2021
7,7′-Disubstituted 2,2′-methylenedioxy-1,1′-binaphthyls are highly efficient chirality inducers in nematic liquid crystals. The absolute configuration of these compounds is, however, hard to determine as they only crystallize as racemic mixtures. In this work a Vibrational Circular Dichroism (VCD) study is reported that provides an unambiguous determination of the absolute configuration of these compounds. An in-depth General Coupled Oscillator (GCO) analysis of the source of the VCD signal reveals that the unusual structure of these binaphthyl compounds inherently leads to strong and robust VCD bands. Combined with linear transit calculations, our VCD studies allow for the determination of…
Vibrational circular dichroism spectroscopy for probing the expression of chirality in mechanically planar chiral rotaxanes
2020
Mechanically interlocked molecules can exhibit molecular chirality that arises due to the mechanical bond rather than covalent stereogenic units. Developing applications of such systems is made challenging by the absence of techniques for assigning the absolute configuration of products and methods to probe how the mechanical stereogenic unit influences the spatial arrangements of the functional groups in solution. Here we demonstrate for the first time that Vibrational Circular Dichroism (VCD) can be used to not only discriminate between mechanical stereoisomers but also provide detailed information on their (co)conformations. The latter is particularly important as these molecules are now…
Implementing Ethics in AI: Initial Results of an Industrial Multiple Case Study
2019
Artificial intelligence (AI) is becoming increasingly widespread in system development endeavors. As AI systems affect various stakeholders due to their unique nature, the growing influence of these systems calls for ethical considerations. Academic discussion and practical examples of autonomous system failures have highlighted the need for implementing ethics in software development. However, research on methods and tools for implementing ethics into AI system design and development in practice is still lacking. This paper begins to address this focal problem by providing elements needed for producing a baseline for ethics in AI based software development. We do so by means of an industri…
Towards realistic artificial benchmark for community detection algorithms evaluation
2013
Many algorithms have been proposed for revealing the community structure in complex networks. Tests under a wide range of realistic conditions must be performed in order to select the most appropriate for a particular application. Artificially generated networks are often used for this purpose. The most realistic generative method to date has been proposed by Lancichinetti, Fortunato and Radicchi (LFR). However, it does not produce networks with some typical features of real-world networks. To overcome this drawback, we investigate two alternative modifications of this algorithm. Experimental results show that in both cases, centralisation and degree correlation values of generated networks…
Depletion in Bose-Einstein condensates using quantum field theory in curved space
2007
5 pages.-- PACS nrs.: 03.75.Kk; 05.30.Jp; 04.62.+v; 04.70.Dy.-- ISI Article Identifier: 000246074600122.-- ArXiv pre-print available at: http://arxiv.org/abs/cond-mat/0610367
Detection of the Lowest-Lying Odd-Parity Atomic Levels in Actinium
2020
Two lowest-energy odd-parity atomic levels of actinium, 7s27pP21/2o, 7s27pP23/2o, were observed via two-step resonant laser-ionization spectroscopy and their respective energies were measured to be 7477.36(4) and 12 276.59(2) cm-1. The lifetimes of these states were determined as 668(11) and 255(7) ns, respectively. In addition, we observed the effect of the hyperfine structure on the line for the transition to P23/2o. These properties were calculated using a hybrid approach that combines configuration interaction and coupled-cluster methods, in good agreement with the experiment. The data are of relevance for understanding the complex atomic spectra of actinides and for developing efficien…
Divorce and Gendered Family (Re)Configurations in a Sample of Employed and Higher Educated Mothers and Fathers
2020
Altres ajuts: CSO2016-78715-R From 26 semi-structured interviews conducted in Spain we examine how motherhood and fatherhood is redefined and how family configurations are reshaped after a divorce or separation. The existence of common children in our sample meant that their original nuclear family never completely dissolved as the meaning of families became broader and more complex. Family was not restricted to a specific home, those who shared a home weren't necessarily united by family ties, nor did living alone necessarily mean a lack of family, stable relationships, or strong emotional ties. Gender transcended all divorce-related issues although for all respondents post-divorce motheri…
Phonon Driven Floquet Matter.
2018
The effect of electron–phonon coupling in materials can be interpreted as a dressing of the electronic structure by the lattice vibration, leading to vibrational replicas and hybridization of electronic states. In solids, a resonantly excited coherent phonon leads to a periodic oscillation of the atomic lattice in a crystal structure bringing the material into a nonequilibrium electronic configuration. Periodically oscillating quantum systems can be understood in terms of Floquet theory, which has a long tradition in the study of semiclassical light-matter interaction. Here, we show that the concepts of Floquet analysis can be applied to coherent lattice vibrations. This coupling leads to p…
Coherent destruction of tunneling in a six-dimensional model of NHD2: a computational study using the multi-configuration time-dependent Hartree meth…
2014
We investigate the phenomenon of coherent destruction of tunneling in a six-dimensional model of the NHD2 molecule. Two regimes are considered for the frequency of the laser field. A non-resonant regime where the frequency of the laser field is high with respect to the ground vibrational state tunneling splitting but smaller than the transition frequencies between the ground and excited vibrational states; and a quasi-resonant regime where the frequency of the laser field is close to the transition frequency between the ground and first excited vibrational states. In each case, we study the laser driven dynamics in the framework of the Floquet formalism and derive simple analytical formulas…
Synthesis and Antioxidative Properties of 1,2,3,4-Tetrahydropyridine Derivatives with Different Substituents in 4-Position
2022
Natural products are an excellent source of inspiration for the development of new drugs. Among them, betalains have been extensively studied for their antioxidant properties and potential application as natural food dyes. Herein, we describe the seven-step synthesis of new betalamic acid analogs without carboxy groups in the 2- and 6-position with an overall yield of ~70%. The Folin–Ciocalteu assay was used to determine the antioxidant properties of protected intermediate 21. Additionally, the five-step synthesis of betalamic acid analog 35 with three ester moieties was performed. Using NMR techniques, the stability of the obtained compounds towards oxygen was analyzed.