Residual Density Analysis

Author(s):  
Kathrin Meindl ◽  
Julian Henn
Keyword(s):  
2020 ◽  
Vol 635 ◽  
pp. 187-202
Author(s):  
T Brough ◽  
W Rayment ◽  
E Slooten ◽  
S Dawson

Many species of marine predators display defined hotspots in their distribution, although the reasons why this happens are not well understood in some species. Understanding whether hotspots are used for certain behaviours provides insights into the importance of these areas for the predators’ ecology and population viability. In this study, we investigated the spatiotemporal distribution of foraging behaviour in Hector’s dolphin Cephalorhynchus hectori, a small, endangered species from New Zealand. Passive acoustic monitoring of foraging ‘buzzes’ was carried out at 4 hotspots and 6 lower-use, ‘reference areas’, chosen randomly based on a previous density analysis of visual sightings. The distribution of buzzes was modelled among spatial locations and on 3 temporal scales (season, time of day, tidal state) with generalised additive mixed models using 82000 h of monitoring data. Foraging rates were significantly influenced by all 3 temporal effects, with substantial variation in the importance and nature of each effect among locations. The complexity of the temporal effects on foraging is likely due to the patchy nature of prey distributions and shows how foraging is highly variable at fine scales. Foraging rates were highest at the hotspots, suggesting that feeding opportunities shape fine-scale distribution in Hector’s dolphin. Foraging can be disrupted by anthropogenic influences. Thus, information from this study can be used to manage threats to this vital behaviour in the locations and at the times where it is most prevalent.


2020 ◽  
Vol E103.C (11) ◽  
pp. 588-596
Author(s):  
Masamune NOMURA ◽  
Yuki NAKAMURA ◽  
Hiroo TARAO ◽  
Amane TAKEI

2019 ◽  
Author(s):  
Theodosios Famprikis ◽  
James Dawson ◽  
François Fauth ◽  
Emmanuelle Suard ◽  
Benoit Fleutot ◽  
...  

<div> <p>Solid electrolytes are crucial for next‑generation solid‑state batteries and Na<sub>3</sub>PS<sub>4</sub> is one of the most promising Na<sup>+</sup> conductors for such applications. At present, two phases of Na<sub>3</sub>PS<sub>4</sub> have been identified and it had been thought to melt above 500 °C. In contrast, we show that it remains solid above this temperature and transforms into a third polymorph, γ, exhibiting superionic behavior. We propose an orthorhombic crystal structure for γ‑Na<sub>3</sub>PS<sub>4</sub> based on scattering density analysis of diffraction data and density functional theory calculations. We show that the Na<sup>+</sup> superionic behavior is associated with rotational motion of the thiophosphate polyanions pointing to a rotor phase, based on <i>ab initio</i> molecular dynamics simulations and supported by high‑temperature synchrotron and neutron diffraction, thermal analysis and impedance spectroscopy. These findings are of importance for the development of new polyanion‑based solid electrolytes.</p> </div>


2018 ◽  
Vol 6 (4) ◽  
pp. 424-428 ◽  
Author(s):  
Mayur D. Chaudhari ◽  
◽  
◽  
Archana S. Ghotkar

ChemInform ◽  
2010 ◽  
Vol 41 (13) ◽  
Author(s):  
T. Noritake ◽  
M. Aoki ◽  
M. Matsumoto ◽  
K. Miwa ◽  
S. Towata ◽  
...  

Author(s):  
Zhijie Chua ◽  
Bartosz Zarychta ◽  
Christopher G. Gianopoulos ◽  
Vladimir V. Zhurov ◽  
A. Alan Pinkerton

A high-resolution X-ray diffraction measurement of 2,5-dichloro-1,4-benzoquinone (DCBQ) at 20 K was carried out. The experimental charge density was modeled using the Hansen–Coppens multipolar expansion and the topology of the electron density was analyzed in terms of the quantum theory of atoms in molecules (QTAIM). Two different multipole models, predominantly differentiated by the treatment of the chlorine atom, were obtained. The experimental results have been compared to theoretical results in the form of a multipolar refinement against theoretical structure factors and through direct topological analysis of the electron density obtained from the optimized periodic wavefunction. The similarity of the properties of the total electron density in all cases demonstrates the robustness of the Hansen–Coppens formalism. All intra- and intermolecular interactions have been characterized.


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