Search results for "funktion"
showing 10 items of 213 documents
Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant s-Triazine bis-Schiff Base
2021
The current work involves the synthesis of 2,2′-(6-(piperidin-1-yl)-1,3,5-triazine-2,4-diyl)bis(hydrazin-2-yl-1-ylidene))bis(methanylylidene))diphenol 4, characterization, and the DFT studies of the reported compound. The crystal unit cell parameters of 4 are a = 8.1139(2) Å, b = 11.2637(2) Å, c = 45.7836(8) Å. The unit cell volume is 4184.28(15) Å3 and Z = 4. It crystallized in the orthorhombic crystal system and Pbca space group. The O…H, N…H, C…H, H…H and C…C intermolecular contacts which affect the crystal stability were quantitatively analyzed using Hirshfeld calculations. Their percentages were calculated to be 9.8, 15.8, 23.7, 46.4, and 1.6% from the whole contacts occurred in the cr…
Synthesis and X-ray Crystal Structure of New Substituted 3-4′-Bipyrazole Derivatives. Hirshfeld Analysis, DFT and NBO Studies
2021
A new compounds named 3-4′-bipyrazoles 2 and 3 were synthesized in high chemical yield from a reaction of pyran-2,4-diketone 1 with aryl hydrazines under thermal conditions in MeOH. Compound 2 was unambiguously confirmed by single-crystal X-ray analysis. It crystalizes in a triclinic crystal system and space group P-1. Its crystal structure was found to be in good agreement with the spectral characterizations. With the aid of Hirshfeld calculations, the H…H (54.8–55.3%) and H…C (28.3–29.2%) intermolecular contacts are the most dominant, while the O…H (5.8–6.5%), N…H (3.8–4.6%) and C…C (3.0–4.9%) are less dominant. The compound has a polar nature with a net dipole moment of 6.388 Debye. The …
Removable singularities for div v=f in weighted Lebesgue spaces
2018
International audience; Let $w\in L^1_{loc}(\R^n)$ be apositive weight. Assuming that a doubling condition and an $L^1$ Poincar\'e inequality on balls for the measure $w(x)dx$, as well as a growth condition on $w$, we prove that the compact subsets of $\R^n$ which are removable for the distributional divergence in $L^{\infty}_{1/w}$ are exactly those with vanishing weighted Hausdorff measure. We also give such a characterization for $L^p_{1/w}$, $1<p<+\infty$, in terms of capacity. This generalizes results due to Phuc and Torres, Silhavy and the first author.
Approximate energy functionals for one-body reduced density matrix functional theory from many-body perturbation theory
2018
We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point of our formulation is the grand potential $\Omega [\mathbf{G}]$ regarded as variational functional of the Green's function $G$ based on diagrammatic many-body perturbation theory and for which we consider either the Klein or Luttinger-Ward form. By restricting the input Green's function to be one-to-one related to a set on one-particle reduced density matrices (1RDM) this functional becomes a functional of the 1RDM. To establish the one-to-one mapping we use that, at any finite temperature and for a given 1RDM $\…
Luftverschmutzung als wichtiger Kofaktor bei COVID-19-Sterbefällen
2021
Zusammenfassung Hintergrund Die Sterblichkeit bei COVID-19 ist in Anwesenheit kardiopulmonaler Komorbiditäten erhöht. Luftverschmutzung ist ebenfalls mit einer erhöhten Sterblichkeit assoziiert, v. a. vermittelt durch kardiopulmonale Erkrankungen. Beobachtungen zu Beginn der COVID-19-Pandemie zeigten, dass die Sterblichkeit bei COVID-19 v. a. in Regionen mit stärkerer Luftverschmutzung erhöht ist. Ungeklärt ist der Einfluss von Luftverschmutzung für den Krankheitsverlauf bei COVID-19. Methode Es wurde eine selektive Literaturrecherche von Studien bis Anfang April 2021 in PubMed zum Zusammenhang von Luftverschmutzung und der COVID-19-Mortalität mit den Suchbegriffen „air pollution AND/OR COV…
Thouless-Valatin moment of inertia and removal of the spurious mode in the linear response theory
2020
Symmetry breaking at the mean-field level leads to an appearance of a symmetry restoring Nambu-Goldstone (NG) mode in the linear response theory. These modes represent a special kind of collective motion of the system. However, they can interfere with the calculated intrinsic physical excitations and, hence, they are often called as spurious modes. I discuss translational and rotational NG mode and the inertia parameter associated with these modes, by using the finite amplitude method formalism. I will also discuss how to remove spurious mode from the calculated transition strength function.
Regularized pseudopotential for mean-field calculations
2019
We present preliminary results obtained with a finite-range two-body pseudopotential complemented with zero-range spin-orbit and density-dependent terms. After discussing the penalty function used to adjust parameters, we discuss predictions for binding energies of spherical nuclei calculated at the mean-field level, and we compare them with those obtained using the standard Gogny D1S finite-range effective interaction.
Historiallisen toimijuuden rakentuminen lukiolaisten esseevastauksissa
2018
Artikkelissa tarkastellaan historiallisen toimijuuden representoitumista osana tiedon rakentumista lukiolaisten kirjoittamissa dokumenttipohjaisissa esseissä. Tutkimuksen aineistona on 23 historian esseetä, joiden tehtävänantona on pohtia kylmän sodan aloittajaa annetun oheisaineiston valossa. Artikkelissa tekstitaitoja lähestytään sosiokulttuurisesti rakentuvina ja tiedonalakohtaisina taitoina. Esseiden kielen piirteiden tarkastelu sidotaan siis historian tiedonalan tiedonmuodostukseen sekä koulu-kontekstiin liittyviin piirteisiin.
 Artikkelin teoreettinen ja metodologinen viitekehys pohjautuu systeemis-funktionaaliseen kieliteoriaan. Historiallista toimijuutta lähestytään transitiivi…
Plasmon Excitations in Mixed Metallic Nanoarrays
2019
Features of the surface plasmon from macroscopic materials emerge in molecular systems, but differentiating collective excitations from single-particle excitations in molecular systems remains elusive. The rich interactions between single-particle electron-hole and collective electron excitations produce phenomena related to the chemical physics aspects within the atomic array. We study the plasmonic properties of atomic arrays of noble (Au, Ag, and Cu) and transition-metal (Pd, Pt) homonuclear chains using time-dependent density functional theory and their Kohn-Sham transition contributions. The response to the electromagnetic radiation is related to both the geometry-dependent confinement…
Atomically Precise, Thiolated Copper–Hydride Nanoclusters as Single-Site Hydrogenation Catalysts for Ketones in Mild Conditions
2019
Copper-hydrides are known catalysts for several technologically important reactions such as hydrogenation of CO, hydroamination of alkenes and alkynes, and chemoselective hydrogenation of unsaturated ketones to unsaturated alcohols. Stabilizing copper-based particles by ligand chemistry to nanometer scale is an appealing route to make active catalysts with optimized material economy; however, it has been long believed that the ligand-metal interface, particularly if sulfur-containing thiols are used as stabilizing agent, may poison the catalyst. We report here a discovery of an ambient-stable thiolate-protected copper-hydride nanocluster [Cu25H10(SPhCl2)18]3- that readily catalyzes hydrogen…