Search results for "Calculation"
showing 10 items of 594 documents
Dark Matter Search Results from a One Ton-Year Exposure of XENON1T
2018
We report on a search for Weakly Interacting Massive Particles (WIMPs) using 278.8 days of data collected with the XENON1T experiment at LNGS. XENON1T utilizes a liquid xenon time projection chamber with a fiducial mass of $(1.30 \pm 0.01)$ t, resulting in a 1.0 t$\times$yr exposure. The energy region of interest, [1.4, 10.6] $\mathrm{keV_{ee}}$ ([4.9, 40.9] $\mathrm{keV_{nr}}$), exhibits an ultra-low electron recoil background rate of $(82\substack{+5 \\ -3}\textrm{ (sys)}\pm3\textrm{ (stat)})$ events/$(\mathrm{t}\times\mathrm{yr}\times\mathrm{keV_{ee}})$. No significant excess over background is found and a profile likelihood analysis parameterized in spatial and energy dimensions exclude…
GLOBAL DELAY TIME FOR GENERAL DISTRIBUTED NETWORKS WITH APPLICATIONS TO TIMING ANALYSIS OF DIGITAL MOS INTEGRATED CIRCUITS
1989
We consider here a general nerwork composed by n‐distributed parameters lines (with telegraph‐equations models) and m‐capacitors, all connected by a resistive multiport. An asymptotic stability property drives us to define and evaluate a global parameter (“λ‐delay time”) which describes the speed of signals propagation through the network. Because of its simplicity of calculation and its tightness, the given upper bound of the λ‐delay time is useful in timing analysis of MOS integrated chips.
Fast noniterative orbital localization for large molecules
2006
We use Cholesky decomposition of the density matrix in atomic orbital basis to define a new set of occupied molecular orbital coefficients. Analysis of the resulting orbitals ("Cholesky molecular orbitals") demonstrates their localized character inherited from the sparsity of the density matrix. Comparison with the results of traditional iterative localization schemes shows minor differences with respect to a number of suitable measures of locality, particularly the scaling with system size of orbital pair domains used in local correlation methods. The Cholesky procedure for generating orthonormal localized orbitals is noniterative and may be made linear scaling. Although our present implem…
Experimental and Computational Study of Unique Tetranuclear µ 3 ‐Chloride and µ‐Phenoxo/Chloro‐Bridged Defective Dicubane Cobalt(II) Clusters
2016
Two tetranuclear CoII clusters [Co4(L)2(µ3-Cl)2Cl2] have been prepared by using multidentate diaminobisphenolate ligands. The solid-state structures of the complexes were determined by single-crystal X-ray diffraction. The cores of the cluster compounds can be defined as a two-vertex-deficient dicubane geometry (pseudo-dicubane). In the central unit, the cobalt(II) cations are linked through phenoxide oxygen (outer bridges) and chloride anions (inner bridges), previously unprecedented in this type of cobalt cluster. The magnetic properties were studied by both experimental and computational methods. By using a combination of techniques, we were able to determine the nature and strength of t…
Fourier-transform spectroscopy, direct-potential-fit, and electronic structure calculations on the entirely perturbed (4)1Π state of RbCs
2018
We performed a high-resolution Fourier-transform spectroscopic study of the (4)1Π state of the RbCs molecule by applying two-step (4)1Π ← A1Σ+ ∼ b3Π ← X1Σ+ optical excitation followed by observation of the (4)1Π → X1Σ+ laser induced fluorescence (LIF) spectra. In many LIF progressions the collision-induced satellite rotational lines were observed thus increasing the amount of term values and allowing to estimate the Λ-doubling effect in the (4)1Π state. The Direct-Potential-Fit (DPF) of experimental term values of 777 rovibronic levels of both 85RbCs and 87RbCs isotopologues has been performed by means of the robust weighted non-linear least squares method. The PFanalysis based on adiabatic…
Atom Transfer Radical Addition Catalyzed by Ruthenium–Arene Complexes Bearing a Hybrid Phosphine–Diene Ligand
2018
International audience; The synthesis and characterization of a series of arene ruthenium complexes bearing either (3,5-cycloheptadienyl)diphenylphosphine or (cycloheptyl)-diphenylphosphine are reported. Upon irradiation or heating, all these complexes lose their arene ligand but then exhibit a different behavior depending on the nature of the phosphine ligand. (Cycloheptadienyl)phosphine complexes 1 and 3 give a cationic dinuclear Ru complex 5 for which the two Ru atoms are bridged by three chlorido ligands and flanked by two tridendate (cycloheptadienyl)phosphines. (Cycloheptyl)-diphenylphosphine complexes 2 and 4 undergo arene exchange when toluene is used as solvent or degrade in dithlo…
Structural, vibrational and electrical study of compressed BiTeBr
2016
Compresed BiTeBr has been studied from a joint experimental and theoretical perspective. Room-temperature x-ray diffraction, Raman scattering, and transport measurements at high pressures have been performed in this layered semiconductor and interpreted with the help of ab initio calculations. A reversible first-order phase transition has been observed above 6–7 GPa, but changes in structural, vibrational, and electrical properties have also been noted near 2 GPa. Structural and vibrational changes are likely due to the hardening of interlayer forces rather than to a second-order isostructural phase transition while electrical changes are mainly attributed to changes in the electron mobilit…
Photoluminescence in Carborane–Stilbene Triads : A Structural, Spectroscopic, and Computational Study
2016
A set of triads in which o- and m-carborane clusters are bonded to two stilbene units through Ccluster -CH2 bonds was synthesized, and their structures were confirmed by X-ray diffraction. A study on the influence of the o- and m- isomers on the absorption and photoluminescence properties of the stilbene units in solution revealed no charge-transfer contributions in the lowest excited state, as confirmed by (TD)DFT calculations. The presence of one or two B-I groups in m-carborane derivatives does not affect the emission properties of the stilbenes in solution, probably due to the rather large distance between the iodo substituents and the fluorophore. Nevertheless, a significant redshift o…
Controlling the Formation of Sodium/Black Phosphorus IntercalationCompounds Towards High Sodium Content
2021
The solid-state synthesis of pure sodium-black phosphorus intercalation compounds (Na-BPICs) has been optimized in bulk for two stoichiometric ratios. Specifically, in-situ X-Ray diffraction (XRD) allowed the precise identification of the optimal temperature range for the formation of Na-BPICs: 94°C–96°C. Moreover, as the undesired formation of Na3P takes place at this very same range, we succeeded in introducing a new synthetic route based on a fast-thermal ball milling implementation that results in the bulk production of BPIC without Na3P in 9 out of 10 cases. Finally, by combining XRD, Raman spectroscopy, and DFT calculations we developed a new structural model for Na-based BPICs showin…
CADEM: calculate X-ray diffraction of epitaxial multilayers
2017
This article presents a powerful yet simple program, based on the general one-dimensional kinematic X-ray diffraction (XRD) theory, which calculates the XRD patterns of tailor-made multilayers and thus enables quantitative comparison of measured and calculated XRD data. As the multilayers are constructed layer by layer, the final material stack can be entirely arbitrary.