Search results for "interaction [electron p]"
showing 10 items of 282 documents
Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy
2019
Abstract Detailed study of Jensen’s polarization-consistent vs. Dunning’s correlation-consistent basis set families performance on the extrapolation of raw and counterpoise-corrected interaction energies of water dimer using coupled cluster with single, double, and perturbative correction for connected triple excitations (CCSD(T)) in the complete basis set (CBS) limit are reported. Both 3-parameter exponential and 2-parameter inverse-power fits vs. the cardinal number of basis set, as well as the number of basis functions were analyzed and compared with one of the most extensive CCSD(T) results reported recently. The obtained results for both Jensen- and Dunning-type basis sets underestimat…
New insights in chemical reactivity from quantum chemical topology.
2021
International audience; Based on the quantum chemical topology of the modified electron localization function ELFx, an efficient and robust mechanistic methodology designed to identify the favorable reaction pathway between two reactants is proposed. We first recall and reshape how the supermolecular interaction energy can be evaluated from only three distinct terms, namely the intermolecular coulomb energy, the intermolecular exchange‐correlation energy and the intramolecular energies of reactants. Thereafter, we show that the reactivity between the reactants is driven by the first‐order variation in the coulomb intermolecular energy defined in terms of the response to changes in the numbe…
Integrating analytical resolutions in non-targeted wine metabolomics
2015
Direct injection Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS), and ultra-high performance liquid chromatography coupled to mass spectrometry (UPLC/MS) were combined for the non-targeted analysis of wine metabolites. The unrivalled resolution on mass measurement allowed by the former and the separation ability of isomeric and isobaric substances by the latter, clearly increases the scope of detectable unknown metabolites in wines. Such methodology is illustrated through the comparison of chemical spaces of a young and an older Pinot noir wine. RP and HILIC chromatography could reveal up to five isomers for a given mass, throughout the explored mass range. CHO, CHOS …
Extension of the linear solvent strength retention model including a parameter that describes the elution strength changes in liquid chromatography.
2020
Modelling the retention behaviour of solutes in liquid chromatography, based on the composition of the mobile phase is a common task in the chromatographic practice. Along the development of liquid chromatography (LC), several models have been proposed to help in understanding the retention mechanisms, and especially, allow the prediction of retention times with optimisation purposes. Particular models are used for different LC modes, such as normal phase (NPLC), reversed phase (RPLC), hydrophilic interaction (HILIC), and micellar (MLC). In this work, a general equation is proposed that includes a parameter (the elution degree, g), which characterises the way the elution strength varies wit…
On Topological Structure of Web Services Networks for Composition. In Int. Journal of Web Engineering and Technology
2013
In order to deal efficiently with the exponential growth of the Web services landscape in composition life cycle activities, it is necessary to have a clear view of its main features. As for many situations where there is a lot of interacting entities, the complex networks paradigm is an appropriate approach to analyze the interactions between the multitudes of Web services. In this paper, we present and investigate the main interactions between semantic Web services models from the complex network perspective. Results show that both parameter and operation networks exhibit the main characteristics of typical real-world complex networks such as the "small-world" property and an inhomogeneou…
Connaître les sols français pour mieux les gérer
2012
National audience
Mapping, understanding and predicting soil microbial diversity across France
2018
International audience; Microorganisms are extremely abundant and diverse in soils. Their huge diversity is central in soil functioning regarding the diversity of functions it supports (mineralization, detoxification, stability of soil…) and is more and more studied, especially in a context of increasing pressure on soil resources. Conversely to macroorganisms whose distribution on a wide scale has been studied for over a century, spatial scaling and determinism distribution of soil microorganisms on nationwide scale still needs to be documented, notably to decipher the environmental filters shaping these communities. communities were investigated at the scale of France to characterize thei…
Biotic homogenisation in bird communities leads to large‐scale changes in species associations
2021
The 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 are also changing is much less documented. In this study, we quantify changes in large-scale patterns of species associations in bird communities in relation to changes in species composition. We use network approaches to build three community-aggregated indices reflecting complementary aspects of species association networks. We characterise the spatio–temporal dynamics of these indices using a large-scale and high-resolution dataset of bird co-abundances of 109 species monitored for 17…