@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix vcard: <http://www.w3.org/2006/vcard/ns#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://rec.harvest-normandie.data4citizen.com/dataset/oai-hal-tel-00808487v1> a dcat:Dataset ;
    dct:description """
              I use and develop theoretical chemistry models and molecular simulation methods in order to study fluid adsorption in nanoporous cristalline materials, focussing on three main aspects. First, I have developped analytical statistical thermodynamics models describing the interplay between fluid adsorption and host solid structural transitions. These models help rationalize and predict the occurrence of adsorption and pressure-induced phase transitions in flexible metal-organic frameworks, in the multi-parameter space of gas pressure, gas mixture composition, temperature and mechanical stress. Secondly, I used molecular simulation methods to study the properties of these flexible MOFs, and their adsorption properties. I used a large gamuth of methods including quantum chemistry calculations, ab initio dynamics, and forcefield-based Monte Carlo simulations to that aim. I also developped non-Boltzmannian Monte Carlo methods specifically tailored for these issues of adsorption in systems of widely varying volume. Finally, I have performed some studies of hydrothermal and mechanical stability of both flexible and nonflexible MOFs.
            """ ;
    dct:identifier "tel-00808487" ;
    dct:issued "2026-05-11T16:11:37.962371"^^xsd:dateTime ;
    dct:language "fr" ;
    dct:modified "2026-05-11T16:11:37.962376"^^xsd:dateTime ;
    dct:publisher <https://rec.harvest-normandie.data4citizen.com/organization/cce9db95-46d9-4dc2-84b6-764215d0a002> ;
    dct:title "Theoretical tools for the description of adsorption in crystalline nanoporous materials" ;
    dcat:contactPoint [ a vcard:Organization ;
            vcard:fn "CCSD" ] ;
    dcat:distribution <https://rec.harvest-normandie.data4citizen.com/dataset/oai-hal-tel-00808487v1/resource/02a5bf89-f395-4ff7-8f57-37c870ccbcaf> ;
    dcat:keyword "accreditation-to-supervise-research",
        "adsorption",
        "chimie-quantique",
        "chimmatechemical-sciencesmaterial-chemistry",
        "chimtheochemical-sciencestheoretical-andor-physical-chemistry",
        "infoeu-reposemanticsother",
        "materiaux-nanoporeux",
        "molecular-simulation",
        "nanoporous-materials",
        "physcondcm-msphysics-physicscondensed-matter-cond-matmaterials-science-cond-matmtrl-sci",
        "quantum-chemistry",
        "simulation-moleculaire",
        "soft-porous-crystals",
        "thermodynamics",
        "thermodynamique" ;
    dcat:landingPage <https://theses.hal.science/tel-00808487> .

<https://rec.harvest-normandie.data4citizen.com/dataset/oai-hal-tel-00808487v1/resource/02a5bf89-f395-4ff7-8f57-37c870ccbcaf> a dcat:Distribution ;
    dct:format "HTML" ;
    dct:issued "2026-05-11T16:11:37.989657"^^xsd:dateTime ;
    dct:modified "2026-05-11T16:11:37.946446"^^xsd:dateTime ;
    dct:title "Theoretical tools for the description of adsorption in crystalline nanoporous materials" ;
    dcat:accessURL <https://theses.hal.science/tel-00808487> .

<https://rec.harvest-normandie.data4citizen.com/organization/cce9db95-46d9-4dc2-84b6-764215d0a002> a foaf:Agent ;
    foaf:name "test_moissonnage_selune" .

<https://theses.hal.science/tel-00808487> a foaf:Document .