Numerical modelling of the impact of the structural anisotropy on the thermal diffusivity using 1D and 2D codes.
We consider dynamical environments of (486958) Arrokoth, focusing on both their present state and their long-term evolution, starting from the KBO's formation.
Calculated spectroscopic line lists for germane (GeH4), resulting from the most recent high-resolution experimental spectrum assignments and fits.
Formation of interstellar complex polycyclic aromatic hydrocarbons: insights from molecular dynamics simulations of dehydrogenated benzene
The data are supplemental materials for the article entitled "Formation of interstellar complex polycyclic aromatic hydrocarbons: insights from molecular dynamics simulations of dehydrogenated benzene" authored by M. Hanine et al. The data contains: - Atomistic configurations of the formed PAH ...
New spiropyrrolothiazole derivatives bearing an oxazolone moiety as potential antidiabetic agent: Design, synthesis, crystal structure, Hirshfeld surface analysis, ADME and molecular docking studies
In a sustained search for novel and effective antihyperglycemics, a new series of fifteen isomeric oxazolone-fused dispiropyrrolothiazoles resulting from one-pot three component reaction between L-4-thiazolidine carboxylic acid, arylidene-oxazolones and isatin (or acenaphthenequinone) has been ...
Antimicrobial Activity and DFT Studies of a Novel Set of Spiropyrrolidines Tethered with Thiochroman-4-one/Chroman-4-one Scaffolds
A novel series of 14 spiropyrrolidines bearing thiochroman-4-one/chroman-4-one, and oxindole/acenaphthylene-1,2-dione moieties were synthesized and characterized by spectroscopic techniques, as well as by three X-ray diffraction studies, corroborating the stereochemistry. Quantum chemical ...
Data acquired in collaboration with the University of Boulder in Colorado (U.S.A.) for the understanding of the Colorado Plateau elevation. These data sets include mineralogical, petrological, chemical, pressure-temperature modelisation and density evolution.
Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters
Gas clathrate hydrate solid materials, ubiquitous in nature as found either on the ocean floor, permafrost on the Earth, or in extraterrestrial planets and comets, are also technologically relevant, for example, in energy storage or carbon dioxide sequestration. Nitrogen hydrate, in particular, is ...
The CaDDiAcS base contains spectroscopic data for some complex atoms and ions, in particular lanthanides. For many transitions, it gives the wavelengths, the spontaneous-emission Einstein coefficients, and the absorption oscillator strengths, calculated in ICB (Dijon) and Aimé Cotton (Orsay) ...
Modelling the response of Antarctic marine species to environmental changes. Methods, applications and limitations
Ecological modelling is nowadays widely used to highlight the environmental conditions that influence the species ecological niche and better understand their response to environmental changes. Methodological challenges are however present for Southern Ocean marine case studies and it is important ...
Diversity-oriented Synthesis of Spiropyrrolo[1, 2-a]isoquinoline Derivatives via Diastereoselective and Regiodivergent Three-component 1,3-Dipolar Cycloaddition Reactions: In vitro and in vivo Evaluation of the Antidiabetic Activity of Rhodanine Analogues
An efficient diastereoselective route is developed to get access to novel spiropyrrolo[1,2-a]isoquinoline-oxindole skeletons by a one-potthree-component [3 + 2] cycloaddition reaction of (Z)-5-arylidene-1,3-thiazolidine-2,4-diones, isatin derivatives, and 1,2,3,4-tetrahydroisoquinoline (THIQ). ...
A structurally unique and strongly luminescent nonporous 3D coordination polymer (CP) [Cu8I8(methyldithiane)4]n, CP3, has been prepared in a quasi-anticipated manner from 2-methyl-1,3-dithiane, L1, and CuI. This CP incorporates an unprecedented Cu8I8 cluster built upon two side-fused open cubanes. ...
A Fused Poly(truncated rhombic dodecahedron)-Containing 3D Coordination Polymer: A Multifunctional Material with Exceptional Properties
The design of new and inexpensive metal-containing functional materials is of great interest. Herein is reported a unique thermochromic near-IR emitting coordination polymer, 3D-[Cu8I8(L1)2]n, CP2, which is formed when ArS(CH2)4SAr (L1, Ar = 4-C6H4OMe) reacts with 2 equiv of CuI in EtCN. In MeCN, ...
The set of climate projections available corresponds to the GCM (Global Circulation Model) data from CMIP5 (Coupled Model Intercomparison Project; Taylor et al., 2012) used in the fifth IPCC report. A total of 23 GCMs from 16 different institutions were downloaded on the ESGF (Earth System Grid ...
The database "Suretta nappe shear zones" contains petrological, structural and microtextural data of millimetre-scale shear zones from the Roffna rhyolite (Suretta nappe, Eastern Alps, Switzerland). The data consist of structural orientations, optical and electronic images of the mineralogy of the ...
The data are a series of lipid model membranes designed for the use in all-atoms Molecular dynamics simulations. They are lipid membranes modelling the composition of the lipid matrix of the plasma membrane of eukaryotes with a 5-component model involving phosphatidylcholine (PC), phosphatidylserine ...
Time series of electrical resistivity data acquired on OMIV landslides at a daily or sub-daily frequency depending on the sites and observation periods. The data are acquired at the surface through electrical panels or at depths in boreholes. For the electrical panels, the resistivity data are ...
A new coordination polymer (CP) defined as [Cu2Cl2(EtS(CH2)4SEt)4]n (CP2) was prepared by reacting EtS(CH2)4SEt with CuCl in acetonitrile in a 1 : 2 stoichiometric ratio. The X-ray structure reveals formation of non-porous 3D material composed of parallel 2D-[Cu2Cl2S2]n layers of Cl-bridged ...
Three-Component Access to Functionalized Spiropyrrolidine Heterocyclic Scaffolds and Their Cholinesterase Inhibitory Activity
A novel one-pot [3+2]-cycloaddition reaction of (E)-3-arylidene-1-phenyl-succinimides, cyclic 1,2-diketones (isatin, 5-chloro-isatin and acenaphtenequinone), and diverse α-aminoacids such as 2-phenylglycine or sarcosine is reported. The reaction provides succinimide-substituted dispiropyrrolidine ...
WRF-CORDEX simulations on the Mediterranean MED-44 domain at 44 kms resolution. The version of the WRF model is 3.8.1 (Advance Research WRF dynamics (Skamarock et al 2008.)) forced by ERA-interim for the control run and CCSM4 for the scenarios. 4 sets of data are therefore available: the control run ...
WRF-CORDEX simulations on the European EUR-44 domain at 44 kms resolution. The version of the WRF model is 3.8.1 (Advance Research WRF dynamics (Skamarock et al 2008.)) forced by ERA-interim for the control run and CCSM4 for the scenarios. 4 sets of data are therefore available: the control run over ...
Water sanctuaries in Eastern Gaul : origin, organization and evolution from first century B.C to fourth century A.D
Les sanctuaires des eaux forment une catégorie originale de lieux de culte antiques, en particulier en Gaule où une place privilégiée leur est traditionnellement accordée dans le paysage religieux. Une spécificité largement surexploitée et surinterprétée par une abondante littérature qui a contribué ...
Calculated spectroscopic line lists for uranium hexafluide (UF6), resulting from the most recent high-resolution experimental spectrum assignments and fits.
This data-set concerns the regionalization at 12km resolution of the two Radiative Pathways Projection RCP4.5 and RCP8.5 simulated by the CCSM4 Earth System Model. This dynamic downscaling experiment uses the ARW/WRF model version 3.8.1 run in climate mode. The simulation were conducted by the CRC ...
Calculated spectroscopic line lists for silicon tetrafluoride (SiF4), resulting from the most recent high-resolution experimental spectrum assignments and fits.
- Physics, atomic, molecular & chemical
- Geosciences, multidisciplinary
- Meteorology & atmospheric sciences
- Chemistry, physical
- Physics, mathematical
- Astronomy & astrophysics
- Multidisciplinary sciences
- Environmental sciences
- Chemistry, organic
- Computer science, information systems
- Materials science, multidisciplinary
- Materials science, characterization & testing
- Mathematical & computational biology
- Cultural studies
- Geochemistry & geophysics
- Geography, physical
- Pharmacology & pharmacy
- Humanities, multidisciplinary
- Computer science, artificial intelligence
- Water resources
- Chemistry, inorganic & nuclear
- Genetics & heredity
- Health care sciences & services
- Infectious diseases
- Marine & freshwater biology
- Physics, condensed matter
- Public, environmental & occupational health
- Calculated spectroscopic databases
- Complex directed networks
- Données de thèse
- Organic synthesis
- Bioorganic synthesis
- Dynamique des orogènes anciennes
- Elaboration des matériaux luminescents
- Inorganic synthesis
- Données de thèse de Jonas Vanardois
- Lipid model membranes
- Molecular dynamics
- Faults and shear zones