Search results for " Functional"
showing 10 items of 1811 documents
Synthesis, crystal structure, DFT calculations, Hirshfeld surface, vibrational and optical properties of a novel hybrid non-centrosymmetric material …
2019
This present work undertakes the study of a novel organic–inorganic hybrid material, which has been obtained successfully by an acid-base reaction at room temperature and structurally studied by the single crystal X-ray diffraction method. (C10H15N2)2H2P2O7 crystallizes in the triclinic system with the non-centrosymmetric space group P1 with the following lattice parameters: a = 5.9159(2) Å, b = 13.8451(6) Å, c = 14.5973(5) Å, ? = 74.507(2)°, ? = 89.980(2)°, ? = 89.231(2)° with V = 1152.06(8) Å3 and Z = 2. The X-ray structural analysis supported by a detailed Hirshfeld 2D fingerprint plots has been performed to elucidate the different inter-contacts in the crystal structure mainly associate…
Double-CO32− Centered [CoII5] Wheel and Modeling of Its Magnetic Properties
2010
A high-spin Co(II) cluster with a rare pentagonal molecular structure and formula [Co(5)(CO(3))(2)(bpp)(5)]ClO(4) (1; Hbpp is 2,6-bis(phenyliminomethyl)-4-methylphenolate) has been synthesized and characterized by single-crystal X-ray diffraction. This topology arises from fusing five [Co(2)(bpp)] moieties in a cyclic manner around two CO(3)(2-) central ligands, resulting in propeller-like configuration. The irregular coordination of the carbonate ions to the metal centers results in a combination of coordination numbers (CNs) of the Co(II) ions of five and six. The bulk magnetization of this complicated magnetically exchanged system has been modeled successfully by employing a matrix diago…
Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-1-(4-bromophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
2018
The title halogenated organic chalcone was prepared by a Claisen–Schmidt condensation reaction. A Hirshfeld surface analysis was carried out to reveal the percentage contributions of the intermolecular interactions. A theoretical study was performed using the density functional theory (DFT) at B3LYP with the 6–311 G++(d,p) basis set level to compare with the experimental results of the X-ray analysis and UV–vis absorption analysis in term of the geometrical parameters, HOMO-LUMO energy gap and charge distributions.
Substituent effects in nitro derivatives of carbazoles investigated by comparison of low-temperature crystallographic studies with density functional…
2014
The crystal structure of 9H-carbazole, C12H9N, (I), has been redetermined at low temperature for use as a reference structure in a comparative study with the structures of 1-nitro-9H-carbazole, C12H8N2O2, (II), and 9-nitrocarbazole, C12H8N2O2, (III). The molecule of (I) has crystallographically imposed mirror symmetry (Z′ = 0.5). All three solid-state structures are slightly nonplanar, the dihedral angles between the planes of the arene and pyrrole rings ranging from 0.40 (7)° in (III) to 1.82 (18)° in (II). Nevertheless, a density functional theory (DFT) study predicts completely planar conformations for the isolated molecules. To estimate the influence of nitro-group substitution on aroma…
A new approach for clustering of effects in quantile regression
2017
In this paper we aim at nding similarities among the coefficients from a multivariate regression. Using a quantile regression coefficients modeling, the effect of each covariate, given a response (also multivariate) is a curve in the multidimensional space of the percentiles. Collecting all the curves, describing the effects of each covariate on each response variable, we could be able to assess if only one or more covariates have same effects on different responses.
SUGGESTIONS OF SCENARIOS FOR RESTORING LONGITUDINAL CONNECTIVITY TO SUSTAIN FISH FAUNA MIGRATION UPSTREAM AND DOWNSTREAM OF APAHIDA BOTTOM SILL
2016
Rivers and their corridors form complex ecosystems that include adjacent land, flora and fauna and the actual courses of water. Given the ecological criteria for prioritizing the rehabilitation of longitudinal continuity of watercourses recommended by the International Commission for Protection of the Danube River (ICPDR) (Appendix 1) and starting from the analysis of the Management Plan to ensure longitudinal continuity of watercourses in Some?-Tisa River Area (Annex 9.17.a in BMP – Basin Management Plan) there have been proposed several scenarios in order to facilitate fish species migration above the bottom sill from Apahida. The selected case study is focused on the mentioned discharge …
DEFAULT MODE NETWORK AND WORKING MEMORY NETWORK DURING AN FMRI WORKING MEMORY TASK: DIFFERENCES AND CORRELATIONS WITH BEHAVIORAL PERFORMANCE
2013
INTRODUCTION Previous neuroimaging studies have shown that working memory load has marked effects on regional neural activation[1-5]. However, the mechanism through which working memory load modulates brain connectivity is still unclear. During a working memory task, two of the most involved networks are the default mode network (DMN) and the working memory network (WMN)[6-7]: the selective focus on these networks can be useful in better understanding the load effects. Spatial independent component analysis (ICA)[8] has becomes a reliable technique to investigate the networks involved during an fMRI task, as it extracts spatiotemporal patterns of neural activity maximizing spatial independe…
Robust delay-dependent H∞ control of uncertain time-delay systems with mixed neutral, discrete, and distributed time-delays and Markovian switching p…
2011
Author's version of an article published in the journal: IEEE Transactions on Circuits and Systems I: Regular Papers. Also available from the publisher at: http://dx.doi.org/10.1109/tcsi.2011.2106090 The problem of robust mode-dependent delayed state feedback H ∞ control is investigated for a class of uncertain time-delay systems with Markovian switching parameters and mixed discrete, neutral, and distributed delays. Based on the LyapunovKrasovskii functional theory, new required sufficient conditions are established in terms of delay-dependent linear matrix inequalities for the stochastic stability and stabilization of the considered system using some free matrices. The desired control is …
B‐DNA structure and stability: the role of nucleotide composition and order
2022
Abstract We have quantum chemically analyzed the influence of nucleotide composition and sequence (that is, order) on the stability of double‐stranded B‐DNA triplets in aqueous solution. To this end, we have investigated the structure and bonding of all 32 possible DNA duplexes with Watson–Crick base pairing, using dispersion‐corrected DFT at the BLYP‐D3(BJ)/TZ2P level and COSMO for simulating aqueous solvation. We find enhanced stabilities for duplexes possessing a higher GC base pair content. Our activation strain analyses unexpectedly identify the loss of stacking interactions within individual strands as a destabilizing factor in the duplex formation, in addition to the better‐known eff…
Testing the Sobolev property with a single test plan
2020
We prove that in a vast class of metric measure spaces (namely, those whose associated Sobolev space is separable) the following property holds: a single test plan can be used to recover the minimal weak upper gradient of any Sobolev function. This means that, in order to identify which are the exceptional curves in the weak upper gradient inequality, it suffices to consider the negligible sets of a suitable Borel measure on curves, rather than the ones of the $p$-modulus. Moreover, on $\sf RCD$ spaces we can improve our result, showing that the test plan can be also chosen to be concentrated on an equi-Lipschitz family of curves.