| 21. |
- Manjunatha, N. K., et al.
(författare)
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A potent anesthetic drug salt: experimental and computational studies
- 2022
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Ingår i: Journal of Molecular Structure. - : Elsevier BV. - 0022-2860 .- 1872-8014. ; 1263
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Tidskriftsartikel (refereegranskat)abstract
- The title compound Ethyl 4-aminobenzoate - 3,5-dinitrosalicylate salt [ES] has been synthesized, crystallized and characterized using FTIR, H-1 NMR, C-13 NMR and confirmed by single crystal X-ray diffraction method. The molecular structure and crystal packing were carried out using theoretical optimization at the DFT level and the concept of atom in molecules (AIM) analysis was performed. Further, the molecular packing is visualized and quantified using Hirshfeld surfaces analysis. The crystal structure is stabilized via intermolecular hydrogen bonds of the type N - H O-center dot center dot center dot and O - H O-center dot center dot center dot. The hydrogen bonding acquires three-dimensional architecture and the molecules in the crystal are connected through C(8) hydrogen motif. The inter contact H center dot center dot center dot O (45.0%) contributes more to the Hirshfeld surfaces and the strength and stability of the multicomponent crystal have been estimated using the energy framework calculation. Further, the biological study of the title compound was studied through antibacterial and antifungal activities. (C) 2022 The Authors. Published by Elsevier B.V.
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| 22. |
- Mock, Thomas, et al.
(författare)
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Multiomics in the central Arctic Ocean for benchmarking biodiversity change
- 2022
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Ingår i: PLoS biology. - : Public Library of Science (PLoS). - 1544-9173 .- 1545-7885. ; 20:10
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Tidskriftsartikel (refereegranskat)abstract
- Multiomics approaches need to be applied in the central Arctic Ocean to benchmark biodiversity change and to identify novel species and their genes. As part of MOSAiC, EcoOmics will therefore be essential for conservation and sustainable bioprospecting in one of the least explored ecosystems on Earth.
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| 23. |
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| 24. |
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| 25. |
- Piras, F, et al.
(författare)
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White matter microstructure and its relation to clinical features of obsessive-compulsive disorder: findings from the ENIGMA OCD Working Group
- 2021
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Ingår i: Translational psychiatry. - : Springer Science and Business Media LLC. - 2158-3188. ; 11:1, s. 173-
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Tidskriftsartikel (refereegranskat)abstract
- Microstructural alterations in cortico-subcortical connections are thought to be present in obsessive–compulsive disorder (OCD). However, prior studies have yielded inconsistent findings, perhaps because small sample sizes provided insufficient power to detect subtle abnormalities. Here we investigated microstructural white matter alterations and their relation to clinical features in the largest dataset of adult and pediatric OCD to date. We analyzed diffusion tensor imaging metrics from 700 adult patients and 645 adult controls, as well as 174 pediatric patients and 144 pediatric controls across 19 sites participating in the ENIGMA OCD Working Group, in a cross-sectional case-control magnetic resonance study. We extracted measures of fractional anisotropy (FA) as main outcome, and mean diffusivity, radial diffusivity, and axial diffusivity as secondary outcomes for 25 white matter regions. We meta-analyzed patient-control group differences (Cohen’s d) across sites, after adjusting for age and sex, and investigated associations with clinical characteristics. Adult OCD patients showed significant FA reduction in the sagittal stratum (d = −0.21, z = −3.21, p = 0.001) and posterior thalamic radiation (d = −0.26, z = −4.57, p < 0.0001). In the sagittal stratum, lower FA was associated with a younger age of onset (z = 2.71, p = 0.006), longer duration of illness (z = −2.086, p = 0.036), and a higher percentage of medicated patients in the cohorts studied (z = −1.98, p = 0.047). No significant association with symptom severity was found. Pediatric OCD patients did not show any detectable microstructural abnormalities compared to controls. Our findings of microstructural alterations in projection and association fibers to posterior brain regions in OCD are consistent with models emphasizing deficits in connectivity as an important feature of this disorder.
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| 26. |
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| 27. |
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| 28. |
- Reddy, I. V. A. K., et al.
(författare)
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Pulsed response theory prediction of ZnO nanocluster polarizabilities : A benchmark study
- 2021
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Ingår i: Chemical Physics Letters. - : Elsevier. - 0009-2614 .- 1873-4448. ; 778
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Tidskriftsartikel (refereegranskat)abstract
- Motivated by the interest in zinc oxide nanostructures and their properties, we calculate in this work molecular polarizabilities and hyperpolarizabilities of a series of zinc oxide nanoclusters using modern response theory in the form of damped and pulsed response for both Hartree-Fock and DFT reference states. We show that as the size of the cluster grows, both real and imaginary parts of polarizability, computed with these two distinct approaches, asymptotically converge. We also show the importance of eliminating the dangling bonds in small clusters for predicting the correct trend in the values of the HOMO/LUMO gap. Finally, we calculate the hyperpolarizability tensors, associated with the second order nonlinear optical effects, in the hexagonal (wurtzite) phase of ZnO nanoclusters and demonstrate a highly nonlinear growth of this quantity with the cluster size.
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| 29. |
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| 30. |
- Sobolev, Egor, et al.
(författare)
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Megahertz single-particle imaging at the European XFEL
- 2020
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Ingår i: Communications Physics. - : Springer Science and Business Media LLC. - 2399-3650. ; 3:1
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Tidskriftsartikel (refereegranskat)abstract
- The emergence of high repetition-rate X-ray free-electron lasers (XFELs) powered by superconducting accelerator technology enables the measurement of significantly more experimental data per day than was previously possible. The European XFEL is expected to provide 27,000 pulses per second, over two orders of magnitude more than any other XFEL. The increased pulse rate is a key enabling factor for single-particle X-ray diffractive imaging, which relies on averaging the weak diffraction signal from single biological particles. Taking full advantage of this new capability requires that all experimental steps, from sample preparation and delivery to the acquisition of diffraction patterns, are compatible with the increased pulse repetition rate. Here, we show that single-particle imaging can be performed using X-ray pulses at megahertz repetition rates. The results obtained pave the way towards exploiting high repetition-rate X-ray free-electron lasers for single-particle imaging at their full repetition rate.
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