Search results for "method."
showing 10 items of 13043 documents
Matrix isolation and quantum chemical studies on the H2O2–SO2complex
2004
Complexation and photochemical reactions of hydrogen peroxide and sulfur dioxide have been studied in solid Ar, Kr and Xe. Complexes between H2O2 and SO2 are characterized using Fourier transform infrared spectroscopy and ab initio calculations. In solid Ar, the H2O2–SO2 complex absorptions are found at wavenumbers of 3572.8, 3518.7, 3511.2, 3504.3, 1340.3, 1280.2 and 1149.9 cm−1. In Kr and Xe matrices, the bonded OH stretching frequencies deviate from the values in Ar, and we propose that the matrix surrounding influences the structure of the H2O2–SO2 complex. UV photolysis of the H2O2–SO2 was also studied in solid Ar, Kr and Xe. This photolysis produces mainly a complex between sulfur tri…
Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods
2020
We present an implementation of distance-based machine learning (ML) methods to create a realistic atomistic interaction potential to be used in Monte Carlo simulations of thermal dynamics of thiol...
APOGEE Data Releases 13 and 14: Data and Analysis
2018
Data and analysis methodology used for the SDSS/APOGEE Data Releases 13 and 14 are described, highlighting differences from the DR12 analysis presented in Holtzman (2015). Some improvement in the handling of telluric absorption and persistence is demonstrated. The derivation and calibration of stellar parameters, chemical abundances, and respective uncertainties are described, along with the ranges over which calibration was performed. Some known issues with the public data related to the calibration of the effective temperatures (DR13), surface gravity (DR13 and DR14), and C and N abundances for dwarfs (DR13 and DR14) are highlighted. We discuss how results from a data-driven technique, Th…
The first example of cofacial bis(dipyrrins)
2016
International audience; Two series of cofacial bis(dipyrrins) were prepared and their photophysical properties as well as their bimolecular fluorescence quenching with C-60 were investigated. DFT and TDDFT computations were also performed as a modeling tool to address the nature of the fluorescence state and the possible inter-chromophore interactions. Clearly, there is no evidence for such interactions and the bimolecular quenching of fluorescence, in comparison with mono-dipyrrins, indicates that C-60-bis(dipyrrin) contacts occur from the outside of the "mouth" of the cofacial structure.
A green and efficient method for the synthesis of homodimeric (β-dicarbonyl) arylmethanes and dihydropyridine from dimedone in water
2018
A direct method has been developed for the synthesis of the dihydropyridine ring system by means of Michael reaction. The reaction of dimedone with 1 .0 equiv. of amines in water provides intermediate product, which allowed dihydropyridine derivatives by intramolecular cyclization in various yields. Of particular interest is the use of the water as solvent of reaction and in absence of catalyst. Also these operating conditions protect the environment and economic points of view.Keywords: aqueous synthesis; bioactivity; dihydropyridine; dimedone; green method; selective conditions
Theoretical Investigation of the Low-Energy States of CpMoCl(PMe 3 ) 2 and Their Role in the Spin-Forbidden Addition of N 2 and CO
2003
International audience; A recent computational investigation of Jahn−Teller effects in unsaturated 16-electron d4d6 [CpMLn] complexes (Abu-Hasanayn, F.; Cheong, P.; Oliff, M. Angew. Chem.2002, 41, 2120) highlighted the typical presence of two spin-triplet and two singlet states of competing stability in these complexes and pointed out the necessity to account for more than one electronic state in studies thereof. Consequently, we have reinvestigated the addition of N2 to all the four low-energy states of CpMoCl(PH3)2, a reaction for which previously only one singlet and one triplet state have been considered (Keogh, D. W.; Poli, R. J. Am. Chem. Soc.1997, 119, 2516). The present study was pe…
Synthesis and in vitro biological evaluation of novel diaminothiophene scaffolds as antitumor and anti-influenza virus agents. Part 2
2017
On the basis of high-throughput screening, fragment-based drug discovery, structure–activity relationships and building block analysis methods, herein we report the synthesis and biological evaluation of a novel series of diethyl 2,5-diaminothiophene-3,4-dicarboxylate derivatives. All of the prepared Schiff bases (with mono-, di- and poly-substituents at the aromatic portion), mono- and bis-amides of diethyl 2,5-diaminothiophene-3,4-dicarboxylate, were evaluated against various human cancer and non-cancerous (only for active compounds) cell lines, as well as influenza A (subtypes FM/1/47/H1N1, hanfang/359/95/H3N2) and B (subtype jifang/13/97) viruses. The obtained results suggest that some …
A delamination test for structural wood adhesives used in thick joints
2001
A test method was developed for the measurement of delamination of structural wood adhesives applied in thick joints. Large differences were observed within a range of 8 commercial epoxy-based products.
The BepiColombo MORE gravimetry and rotation experiments with the ORBIT14 software
2016
The BepiColombo mission to Mercury is an ESA/JAXA cornerstone mission, consisting of two spacecraft in orbit around Mercury addressing several scientific issues. One spacecraft is the Mercury Planetary Orbiter, with full instrumentation to perform radio science experiments. Very precise radio tracking from Earth, on-board accelerometer and optical measurements will provide large data sets. From these it will be possible to study the global gravity field of Mercury and its tidal variations, its rotation state and the orbit of its centre of mass. With the gravity field and rotation state, it is possible to constrain the internal structure of the planet. With the orbit of Mercury, it is possib…
Cosmic-Ray Anisotropies in Right Ascension Measured by the Pierre Auger Observatory
2020
We present measurements of the large-scale cosmic-ray anisotropies in right ascension, using data collected by the surface detector array of the Pierre Auger Observatory over more than 14 years. We determine the equatorial dipole component, ~d⊥, through a Fourier analysis in right ascension that includes weights for each event so as to account for the main detector-induced systematic effects. For the energies at which the trigger efficiency of the array is small, the “East-West” method is employed. Besides using the data from the array with detectors separated by 1500 m, we also include data from the smaller but denser sub-array of detectors with 750 m separation, which allows us to extend …