Search results for "ODS"
showing 10 items of 5812 documents
Origin of Enzymatic Kinetic Isotope Effects in Human Purine Nucleoside Phosphorylase
2017
Here we report a study of the effect of heavy isotope labeling on the reaction catalyzed by human purine nucleoside phosphorylase (hPNP) to elucidate the origin of its catalytic effect and of the enzymatic kinetic isotope effect (EKIE). Using quantum mechanical and molecular mechanical (QM/MM) molecular dynamics (MD) simulations, we study the mechanism of the hPNP enzyme and the dynamic effects by means of the calculation of the recrossing transmission coefficient. A free energy surface (FES), as a function of both a chemical and an environmental coordinate, is obtained to show the role of the environment on the chemical reaction. Analysis of reactive and nonreactive trajectories allows us …
Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2-6).
2012
High-level quantum-chemical ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute the vertical and adiabatic ionization potentials of several water clusters: dimer, trimer, tetramer, pentamer, hexamer book, hexamer ring, hexamer cage, and hexamer prism. The present results establish reference values at a level not reported before for these systems, calibrating different computational strategies and helping to discard less reliable theoretical and experimental data. The systematic study with the increasing size of the water cluster allows obtaining some clues on the structure and reductive properties of liquid water.
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…
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.
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…
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 …
A Search for Ultra-high-energy Neutrinos from TXS 0506+056 Using the Pierre Auger Observatory
2020
Results of a search for ultra-high-energy neutrinos with the Pierre Auger Observatory from the direction of the blazar TXS 0506+056 are presented. They were obtained as part of the follow-up that stemmed from the detection of high-energy neutrinos and gamma rays with IceCube, Fermi-LAT, MAGIC, and other detectors of electromagnetic radiation in several bands. The Pierre Auger Observatory is sensitive to neutrinos in the energy range from 100 PeV to 100 EeV and in the zenith-angle range from θ = 60° to θ = 95°, where the zenith angle is measured from the vertical direction. No neutrinos from the direction of TXS 0506+056 have been found. The results were analyzed in three periods: One of 6 m…
IceCube search for neutrinos coincident with compact binary mergers from LIGO-Virgo's first gravitational-wave transient catalog
2020
Using the IceCube Neutrino Observatory, we search for high-energy neutrino emission coincident with compact binary mergers observed by the LIGO and Virgo gravitational-wave (GW) detectors during their first and second observing runs. We present results from two searches targeting emission coincident with the sky localization of each GW event within a 1000 s time window centered around the reported merger time. One search uses a model-independent unbinned maximum-likelihood analysis, which uses neutrino data from IceCube to search for pointlike neutrino sources consistent with the sky localization of GW events. The other uses the Low-Latency Algorithm for Multi-messenger Astrophysics, which …