Center for Molecular Modeling - Y. Liao https://molmod.ugent.be/publication-authors/y-liao en Theoretical insights into mechanism and reactivity of zeolite-catalyzed alkylphenols dealkylation https://molmod.ugent.be/c1_c3_publications/theoretical-insights-mechanism-and-reactivity-zeolite-catalyzed-alkylphenols <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> <a href="/publication-authors/m-bocus" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">M. Bocus</a>, <a href="/publication-authors/y-liao" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Y. Liao</a>, <a href="/publication-authors/b-f-sels" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">B. F. Sels</a>, <a href="/publication-authors/v-van-speybroeck" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">V. Van Speybroeck</a> </span> </div> <div class="field field-name-field-isbn-issn field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">ISBN/ISSN:</div> </div> </div> <div class="field field-name-field-poster-or-talk field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Talk</div> </div> </div> <div class="field field-name-field-conference-name field-type-text field-label-above"> <h3><div class="field-label">Conference / event / venue&nbsp;</div></h3> <div class="field-items"> <div class="field-item even">NCCC XXI</div> </div> </div> <div class="field field-name-field-conference-location field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Noordwijkerhout,The Netherlands</div> </div> </div> <div class="field field-name-field-conference-dates field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-range"><span class="date-display-start" property="dc:date" datatype="xsd:dateTime" content="2020-03-02T00:00:00+01:00">Monday, 2 March, 2020</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2020-03-04T00:00:00+01:00">Wednesday, 4 March, 2020</span></span></div> </div> </div> <div class="field field-name-field-abstract-private field-type-file field-label-above"> <h3><div class="field-label">Abstract (private)&nbsp;</div></h3> <div class="field-items"> <div class="field-item even"><span class="file"><img class="file-icon" alt="PDF icon" title="application/pdf" src="/modules/file/icons/application-pdf.png" /> <a href="https://molmod.ugent.be/system/files/n3c_abstract.pdf" type="application/pdf; length=343272">n3c_abstract.pdf</a></span></div> </div> </div> Wed, 04 Mar 2020 09:22:46 +0000 massimo 5598 at https://molmod.ugent.be https://molmod.ugent.be/c1_c3_publications/theoretical-insights-mechanism-and-reactivity-zeolite-catalyzed-alkylphenols#comments Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins https://molmod.ugent.be/c1_c3_publications/ab-initio-modeling-zeolite-catalyzed-conversion-alkylphenols-phenol-and-olefins-0 <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> <a href="/publication-authors/m-bocus" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">M. Bocus</a>, <a href="/publication-authors/j-hajek" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">J. Hajek</a>, <a href="/publication-authors/y-liao" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Y. Liao</a>, <a href="/publication-authors/b-f-sels" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">B. F. Sels</a>, <a href="/publication-authors/v-van-speybroeck" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">V. Van Speybroeck</a> </span> </div> <div class="field field-name-field-isbn-issn field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">ISBN/ISSN:</div> </div> </div> <div class="field field-name-field-poster-or-talk field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Poster</div> </div> </div> <div class="field field-name-field-conference-name field-type-text field-label-above"> <h3><div class="field-label">Conference / event / venue&nbsp;</div></h3> <div class="field-items"> <div class="field-item even">MolSim 2020</div> </div> </div> <div class="field field-name-field-conference-location field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Amsterdam, The Nederlands</div> </div> </div> <div class="field field-name-field-conference-dates field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-range"><span class="date-display-start" property="dc:date" datatype="xsd:dateTime" content="2020-01-06T00:00:00+01:00">Monday, 6 January, 2020</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2020-01-17T00:00:00+01:00">Friday, 17 January, 2020</span></span></div> </div> </div> Mon, 20 Jan 2020 15:30:51 +0000 massimo 5516 at https://molmod.ugent.be https://molmod.ugent.be/c1_c3_publications/ab-initio-modeling-zeolite-catalyzed-conversion-alkylphenols-phenol-and-olefins-0#comments Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins https://molmod.ugent.be/c1_c3_publications/ab-initio-modeling-zeolite-catalyzed-conversion-alkylphenols-phenol-and-olefins <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> <a href="/publication-authors/m-bocus" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">M. Bocus</a>, <a href="/publication-authors/j-hajek" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">J. Hajek</a>, <a href="/publication-authors/y-liao" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Y. Liao</a>, <a href="/publication-authors/b-f-sels" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">B. F. Sels</a>, <a href="/publication-authors/v-van-speybroeck" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">V. Van Speybroeck</a> </span> </div> <div class="field field-name-field-isbn-issn field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">ISBN/ISSN:</div> </div> </div> <div class="field field-name-field-poster-or-talk field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Poster</div> </div> </div> <div class="field field-name-field-conference-name field-type-text field-label-above"> <h3><div class="field-label">Conference / event / venue&nbsp;</div></h3> <div class="field-items"> <div class="field-item even">EuropaCat 2019</div> </div> </div> <div class="field field-name-field-conference-location field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Aachen, Germany</div> </div> </div> <div class="field field-name-field-conference-dates field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-range"><span class="date-display-start" property="dc:date" datatype="xsd:dateTime" content="2019-08-18T00:00:00+02:00">Sunday, 18 August, 2019</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2019-08-23T00:00:00+02:00">Friday, 23 August, 2019</span></span></div> </div> </div> Mon, 20 Jan 2020 15:28:48 +0000 massimo 5515 at https://molmod.ugent.be https://molmod.ugent.be/c1_c3_publications/ab-initio-modeling-zeolite-catalyzed-conversion-alkylphenols-phenol-and-olefins#comments First-principles mechanistic study of alkylphenols dealkylation catalyzed by acidic zeolites https://molmod.ugent.be/c1_c3_publications/first-principles-mechanistic-study-alkylphenols-dealkylation-catalyzed-acidic <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> <a href="/publication-authors/m-bocus" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">M. Bocus</a>, <a href="/publication-authors/j-hajek" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">J. Hajek</a>, <a href="/publication-authors/y-liao" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Y. Liao</a>, <a href="/publication-authors/b-f-sels" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">B. F. Sels</a>, <a href="/publication-authors/v-van-speybroeck" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">V. Van Speybroeck</a> </span> </div> <div class="field field-name-field-isbn-issn field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">ISBN/ISSN:</div> </div> </div> <div class="field field-name-field-poster-or-talk field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Poster</div> </div> </div> <div class="field field-name-field-conference-name field-type-text field-label-above"> <h3><div class="field-label">Conference / event / venue&nbsp;</div></h3> <div class="field-items"> <div class="field-item even">NCCC XX</div> </div> </div> <div class="field field-name-field-conference-location field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Noordwijkerhout,The Netherlands</div> </div> </div> <div class="field field-name-field-conference-dates field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-range"><span class="date-display-start" property="dc:date" datatype="xsd:dateTime" content="2019-03-04T00:00:00+01:00">Monday, 4 March, 2019</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2019-03-06T00:00:00+01:00">Wednesday, 6 March, 2019</span></span></div> </div> </div> Mon, 20 Jan 2020 15:23:46 +0000 massimo 5514 at https://molmod.ugent.be https://molmod.ugent.be/c1_c3_publications/first-principles-mechanistic-study-alkylphenols-dealkylation-catalyzed-acidic#comments