Search results for "interaction [electron p]"
showing 10 items of 282 documents
Synthesis, structure, physicochemical characterization and theoretical evaluation of non-covalent interaction energy of a polymeric copper(II)-hydraz…
2019
Abstract One dimensional polymeric copper-hydrazone complex {[Cu(H0.5L)(µ1,3-SCN)]0.5ClO4·0.5MeOH}n (1) has been synthesized with Cu(ClO4)2·xH2O and N'-(1-(pyridin-2-yl)ethylidene)acetohydrazide (HL) in presence of NaSCN. The ligand and the complex have been characterized by several spectroscopic techniques (IR, UV–Vis and EPR), cyclic voltammetry and the structure of 1 has been determined by single crystal X-ray diffraction. The complex is an infinite one dimensional polymer bridged by thiocyanate. The magneto-structural correlation has been determined and the non-covalent interactions present in the molecule have been energetically evaluated by means of DFT calculations.
Advanced descriptors for long-range noncovalent interactions between SARS-CoV-2 spikes and polymer surfaces.
2021
The recent pandemic triggered numerous societal efforts aimed to control and limit the spread of SARS-CoV-2. One of these aspects is related on how the virion interacts with inanimate surfaces, which might be the source of secondary infection. Although recent works address the adsorption of the spike protein on surfaces, there is no information concerning the long-range interactions between spike and surfaces, experimented by the virion when is dispersed in the droplet before its possible adsorption. Some descriptors, namely the interaction potentials per single protein and global potentials, were calculated in this work. These descriptors, evaluated for the closed and open states of the sp…
Restricted Neighborhood search clustering revisited: an evolutionary computation perspective
2013
Intramolecular 1,5-S...N σ-hole interaction in (E)-N′-(pyridin-4-ylmethylidene)thiophene-2-carbohydrazide
2020
The hydrazide-hydrazone forms inverse dimers via hydrogen bonding, but its conformation is defined by the presence of an intramolecular chalcogen bond. Electrostatic forces dominate in the crystal packing and give rise to a layered supramolecular structure.
Decentralized classification in societies of autonomous and heterogenous robots
2011
This paper addresses the classification problem for a set of autonomous robots that interact with each other. The objective is to classify agents that “behave” in “different way”, due to their own physical dynamics or to the interaction protocol they are obeying to, as belonging to different “species”. This paper describes a technique that allows a decentralized classification system to be built in a systematic way, once the hybrid models describing the behavior of the different species are given. This technique is based on a decentralized identification mechanism, by which every agent classifies its neighbors using only local information. By endowing every agent with such a local classifie…
Pullout Force and Inlet Oscillation in Telescopic Carbon Nanotubes: A Quantum Study
2021
The noncovalent interaction energy as a function of the core extension in double-walled carbon nanotubes (DWCNT) was accurately calculated in the frame of density functional theory, considering dis...
Data from: Symbiotic polydnavirus and venom reveal parasitoid to its hyperparasitoids
2018
Symbiotic relationships may provide organisms with key innovations that aid in the establishment of new niches. For example, during oviposition, some species of parasitoid wasps, whose larvae develop inside the bodies of other insects, inject polydnaviruses into their hosts. These symbiotic viruses disrupt host immune responses, allowing the parasitoid’s progeny to survive. Here, we show that symbiotic polydnaviruses also have a downside to the parasitoid’s progeny by initiating a multi-trophic chain of interactions that reveals the parasitoid larvae to their enemies. These enemies are hyperparasitoids that use the parasitoid progeny as host for their own offspring. We found that the virus …
Biotic homogenisation in bird communities leads to large-scale changes in species associations
2020
AbstractAimThe impact of global change on biodiversity is commonly assessed in terms of changes in species distributions, community richness and community composition. Whether and how much associations between species, i.e. the degree of correlation in their spatial co-occurrence, are also changing is much less documented and mostly limited to local studies of ecological networks. In this study, we quantify changes in large-scale patterns of species associations in bird communities in relation to changes in species composition.LocationFrance.Time period2001-2017.Major taxa studiedCommon breeding birds.MethodsWe use network approaches to build three community-aggregated indices reflecting co…
Prometeo genetista? Per il superamento dell'opposizione natura/cultura, una prospettiva antropopoietica ed ecopoietica
2019
During the XVIIth Century, particularly with Descartes, appeared the modern concept of nature: a nature as object submitted to the reason of man. Contrary to what is generally assumed, this « nature » as domain to be worked out by man does not depend on the Greek concept of phusis. It is not to be opposed either to the modern concept of « culture ». On the contrary the Greek phusis as dynamical process invites us to think the relationship between nature and culture, or rather between the environment and the communities of men which live in it and through it in terms of a necessary interaction. The Greek phusis leads to a critique of the modern, neoliberal paradigm of natural ressources to b…
Performance of the cost-effective Planacon ® MCP-PMTs in strong magnetic fields
2020
We present the behavior of the cost-effective Planacon MCP-PMTs with pore diameter in the presence of axial magnetic fields up to 0.5 T. Having a batch of 62 devices of the same type, two MCP-PMTs were selected and their gain variation measured in different magnetic fields. These two otherwise identical devices satisfied the selection criteria by requiring the lowest (1.15 kV) and one of the highest (1.4 kV) bias voltage values to achieve a given gain. Both MCP-PMTs have a nearly identical tolerance of the strong magnetic field despite the significant difference in the bias voltage. This clarifies the mechanism of the B-field influence on the MCP-PMT gain, emphasizing the importance of the …