21 results

Dynamical environments of Arrokoth: prior evolution and present state

Disciplines : astronomy & astrophysics
Collected date : from 1 Jan 2022 to 1 Aug 2022

We consider dynamical environments of (486958) Arrokoth, focusing on both their present state and their long-term evolution, starting from the KBO's formation.

Formation of interstellar complex polycyclic aromatic hydrocarbons: insights from molecular dynamics simulations of dehydrogenated benzene

Collected date : from 2019 to 2020

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 ...

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 ...

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

Collected date : from 2018 to 2021

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). ...

Control of Structures and Emission Properties of (CuI)n 2-Methyldithiane Coordination Polymers

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, ...

Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination Polymer

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

Disciplines : chemistry, organic
Collected date : from 2019 to 2020

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 ...

GaiaSimu Universe Model Snapshot

Disciplines : astronomy & astrophysics
Collected date : 2014
Creators : Annie Robin

GUMS-10 is the 10th version of the Gaia Universe Model Snapshot, a simulation of the expected contents of the Gaia catalogue run at the MareNostrum supercomputer. The simulated catalogue will be made publicly available by the DPAC on the Gaia portal of the ESA web site http://www.rssd.esa.int/gaia/

Wikipedia network analysis of cancer interactions and world influence

We apply the Google matrix algorithms for analysis of interactions and influence of 37 cancer types, 203 cancer drugs and 195 world countries using the network of 5 416 537 English Wikipedia articles with all their directed hyperlinks. The PageRank algorithm provides the importance order of cancers ...

Massive evaluation and analysis of Poincaré recurrences

We present a novel numerical method aimed to characterize global behaviour, in particular chaotic diffusion, in dynamical systems. It is based on an analysis of the Poincaré recurrence statistics on massive grids of initial data or values of parameters. We concentrate on Hamiltonian systems, ...

Interactions of pharmaceutical companies with world countries, cancers and rare diseases from Wikipedia network analysis

Using the English Wikipedia network of more than 5 million articles we analyze interactions and interlinks between the 34 largest pharmaceutical companies, 195 world countries, 47 rare renal diseases and 37 types of cancer. The recently developed algorithm of reduced Google matrix (REGOMAX) allows ...

Adsorption of methanol on ice

Data of the Adsorption Isotherm of Methanol on Crystalline (Ih) Ice at 200 K, as Obtained from Grand Canonical Monte Carlo Simulations.

World influence of infectious diseases from Wikipedia network analysis

Collected date : from 1 May 2017 to 31 May 2017

We consider the network of 5416537 articles of English Wikipedia of 2017. Using the recent reduced Google matrix (REGOMAX) method we construct the reduced network of 230 articles (nodes) of infectious diseases and 195 articles of world countries. This method generates the reduced directed network ...

Wikipedia Ranking of World Universities 2017

We present Wikipedia Ranking of World Universities (WRWU) based on analysis of networks of 24 Wikipedia editions collected in May 2017. With PageRank and CheiRank algorithms we determine ranking of universities averaged over cultural views of these editions. The comparison with the Shanghai ranking ...

Wikipedia Ranking of World Universities

We obtained the ranking of the most influential universities in Wikipedia. We analyzed networks of articles associated to 24 language editions of Wikipedia to compute the ranking of world universities using PageRank, CheiRank and 2DRank algorithms. The Wikipedia Ranking of World Universities (WRWU) ...

Googlomics: Inferring hidden causal relations between pathway members using reduced Google matrix of directed biological networks

Collected date : from Dec 2015 to Dec 2016

Signaling pathways represent parts of the global biological network which connects them into a seamless whole through complex direct and indirect (hidden) crosstalk whose structure can change during normal development or in a pathological conditions such as cancer. Advanced methods for ...

Van't Hoff law for temperature dependent Langmuir constants in clathrate hydrate nanocavities.

Collected date : from 2013 to 2014
Creators : Azzedine Lakhlifi

This work gives a set of parameters of van't Hoff law expression for calculating Langmuir constants of different gas species to determine their occupancy in clathrate hydrates in a temperature range 50 – 300 K. The van't Hoff law's parameters are derived from potential energy calculations using a ...

Reactivity of CuI and CuBr toward Dialkyl Sulfides RSR: From Discrete Molecular Cu4I4S4 and Cu8I8S6 Clusters to Luminescent Copper(I) Coordination Polymers

Collected date : from 2010 to 2014

The CuX salts (X = I, Br) react with SR2 to form molecular clusters of the types [(R2S)4(Cu4I4)] and [(R2S)6(Cu8I8)] or to give 1D polymers and 2D metal−organic frameworks. The cluster nuclearity and connectivity as well as the dimensionality of these compounds depend on the steric demand of SR2, ...

21 results

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dat@UTINAM is a sub-portal of dat@UBFC, a metadata catalogue for research data produced at UBFC.

Université de Bourgogne, Université de Franche-Comté, UTBM, AgroSup Dijon, ENSMM, BSB, Arts des Metiers