Dynamical environments of Arrokoth: prior evolution and present state
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
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 ...
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
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, ...
Lipid model membranes intended for all-atom molecular dynamics
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 ...
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 ...
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 ...
GaiaSimu Universe Model Snapshot
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/
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, ...
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.
Van't Hoff law for temperature dependent Langmuir constants in clathrate hydrate nanocavities.
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
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, ...
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