Search results for " Database"
showing 10 items of 684 documents
Protonation of a Spherical Macrotricyclic Tetramine: Water Inclusion, Allosteric Effect, and Cooperativity
2017
The spherical macrotricyclic cryptand tetramine "C24" (1) displays remarkable protonation behaviour. It undergoes protonation in four successive steps for which pKa values of 11.17±0.05, 10.28±0.04, 6.00±0.06 and 3.08±0.08 have been determined at 298 K. The unusually close values for the first two protonations provide evidence for the encapsulation of a water molecule serving as effector for the second protonation, which is consistent with earlier observations that the exchange of protons bound in the diprotonated species with solvent protons is unusually slow and that 17 O NMR spectra show the presence of an oxygen centre in the same species quite distinct from that of solvent water. Encap…
Highly Stable Neutral and Positively Charged Dicarbollide Sandwich Complexes
2005
Novel sandwich metallacarboranes commo-[3,3'-Ni(8-SMe2-1,2-C2B9H10)2] (1), commo-[3,3'-Co(8-SMe2-1,2-C2B9H10)2]+ (2+), commo-[3,3'-Ru(8-SMe2-1,2-C2B9H10)2] (4) and commo-[3,3'-Fe(8-SMe2-1,2-C2B9H10)2] (5) have been prepared by reaction of [10-SMe2-7,8-nido-C2B9H10]- with NiCl2 x 6 H2O, CoCl2, [RuCl2(dmso)4] and [FeCl2(dppe)], respectively. Reduction of 2+ with metallic Zn leads to the neutral and isolable complex commo-[3,3'-Co(8-SMe2-1,2-C2B9H10)2] (3). Theoretical calculations using the ZINDO/1 semiempirical method show three energy minima for complexes 1-3 and 5 that agree with the presence of three different rotamers in solution at low temperature, while four relative energy minima have…
The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules
2003
International audience; The MIRS spectroscopic software for the modeling of ro-vibrational spectra of polyatomic molecules is presented. It is designed for the global treatment of complex band systems of molecules to take full account of symmetry properties. It includes e cient algorithms based on the irreducible tensor formalism. Predictions and simultaneous data fi tting (positions and intensities) are implemented as well as advanced options related to group theory algebra. Illustrative examples on CH3D, CH4, CH3Cl and PH3 are reported and the present status of data available is given. It is written in C++ for standard PC computer operating under Windows. The full package including on-lin…
Applications of a new set of methane line parameters to the modeling of Titan's spectrum in the 1.58 μm window
2012
International audience; In this paper we apply a recently released set of methane line parameters (Wang et al., 2011) to the modeling of Titan spectra in the 1.58 mu m window at both low and high spectral resolution. We first compare the methane absorption based on this new set of methane data to that calculated from the methane absorption coefficients derived in situ from DISR/Huygens (Tomasko et al., 2008a; Karkoschka and Tomasko, 2010) and from the band models of Irwin et al. (2006) and Karkoschka and Tomasko (2010). The Irwin et al. (2006) band model clearly underestimates the absorption in the window at temperature-pressure conditions representative of Titan's troposphere, while the Ka…
The 2009 Edition of the GEISA Spectroscopic Database
2011
The updated 2009 edition of the spectroscopic database GEISA (Gestion et Etude des Informations Spectroscopiques Atmosphériques; Management and Study of Atmospheric Spectroscopic Information) is described in this paper. GEISA is a computer-accessible system comprising three independent sub-databases devoted, respectively, to: line parameters, infrared and ultraviolet/visible absorption cross-sections, microphysical and optical properties of atmospheric aerosols. In this edition, 50 molecules are involved in the line parameters sub-database, including 111 isotopologues, for a total of 3,807,997 entries, in the spectral range from 10-6 to 35,877.031cm-1.The successful performances of the new …
Evaluation of deep learning algorithms for national scale landslide susceptibility mapping of Iran
2021
The identification of landslide-prone areas is an essential step in landslide hazard assessment and mitigation of landslide-related losses. In this study, we applied two novel deep learning algorithms, the recurrent neural network (RNN) and convolutional neural network (CNN), for national-scale landslide susceptibility mapping of Iran. We prepared a dataset comprising 4069 historical landslide locations and 11 conditioning factors (altitude, slope degree, profile curvature, distance to river, aspect, plan curvature, distance to road, distance to fault, rainfall, geology and land-sue) to construct a geospatial database and divided the data into the training and the testing dataset. We then d…
GRB 050904 at redshift 6.3: observations of the oldest cosmic explosion after the Big Bang
2005
We present optical and near-infrared observations of the afterglow of the gamma-ray burst GRB 050904. We derive a photometric redshift z = 6.3, estimated from the presence of the Lyman break falling between the I and J filters. This is by far the most distant GRB known to date. Its isotropic-equivalent energy is 3.4x10^53 erg in the rest-frame 110-1100 keV energy band. Despite the high redshift, both the prompt and the afterglow emission are not peculiar with respect to other GRBs. We find a break in the J-band light curve at t_b = 2.6 +- 1.0 d (observer frame). If we assume this is the jet break, we derive a beaming-corrected energy E_gamma = (4-12)x10^51 erg. This limit shows that GRB 050…
Speleothems from the Middle East: An Example of Water Limited Environments in the SISAL Database
2019
The Middle East (ME) spans the transition between a temperate Mediterranean climate in the Levant to hyper-arid sub-tropical deserts in the southern part of the Arabian Peninsula (AP), with the complex alpine topography in the northeast feeding the Euphrates and Tigris rivers which support life in the Southeastern Fertile Crescent (FC). Climate projections predict severe drying in several parts of the ME in response to global warming, making it important to understand the controls of hydro-climate perturbations in the region. Here we discuss 23 ME speleothem stable oxygen isotope (δ18Occ) records from 16 sites from the SISAL_v1 database (Speleothem Isotope Synthesis and Analysis database), …
Using latent variable models to identify large networks of species‐to‐species associations at different spatial scales
2015
Summary We present a hierarchical latent variable model that partitions variation in species occurrences and co-occurrences simultaneously at multiple spatial scales. We illustrate how the parameterized model can be used to predict the occurrences of a species by using as predictors not only the environmental covariates, but also the occurrences of all other species, at all spatial scales. We leverage recent progress in Bayesian latent variable models to implement a computationally effective algorithm that enables one to consider large communities and extensive sampling schemes. We exemplify the framework with a community of 98 fungal species sampled in c. 22 500 dead wood units in 230 plot…
Specimens at the Center: An Informatics Workflow and Toolkit for Specimen-level analysis of Public DNA database data
2016
Pham, Kasey K. [et al.]