Center for Molecular Modeling - Prof. Dr. Stefaan Cottenier https://molmod.ugent.be/promotors/prof-dr-stefaan-cottenier en Chemical bonds in crystals: a machine learning view https://molmod.ugent.be/thesis/chemical-bonds-crystals-machine-learning-view-0 <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> Y. Degeyter </span> </div> <div class="field field-name-field-courses field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Master of Science in Engineering Physics</div> </div> </div> <div class="field field-name-field-master-year field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-single" property="dc:date" datatype="xsd:dateTime" content="2021-01-01T00:00:00+01:00">2021</span></div> </div> </div> <div class="field field-name-field-promotoren field-type-taxonomy-term-reference field-label-inline clearfix"> <h3 class="field-label">Supervisors</h3> <span class="field-items"> <a href="/promotors/prof-dr-stefaan-cottenier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. Stefaan Cottenier</a>, <a href="/promotors/prof-dr-ir-toon-verstraelen" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. ir. Toon Verstraelen</a> </span> </div> Tue, 14 Jan 2020 15:27:58 +0000 samuel 5504 at https://molmod.ugent.be https://molmod.ugent.be/thesis/chemical-bonds-crystals-machine-learning-view-0#comments Predicting Phase Stability in Nitrogen Steels with Density-Functional Theory https://molmod.ugent.be/thesis/predicting-phase-stability-nitrogen-steels-density-functional-theory <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> S. De Waele </span> </div> <div class="field field-name-field-thesis-date field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-single" property="dc:date" datatype="xsd:dateTime" content="2019-12-17T00:00:00+01:00">Tue, 17/12/2019</span></div> </div> </div> <div class="field field-name-field-lib-link field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even"><div class="tex2jax"><p><a href="https://biblio.ugent.be/publication/8642676">https://biblio.ugent.be/publication/8642676</a></p> </div></div> </div> </div> <div class="field field-name-field-promotoren field-type-taxonomy-term-reference field-label-inline clearfix"> <h3 class="field-label">Supervisors</h3> <span class="field-items"> <a href="/promotors/prof-dr-stefaan-cottenier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. Stefaan Cottenier</a>, <a href="/promotors/dr-ir-lode-duprez" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">dr. ir. Lode Duprez</a>, <a href="/promotors/dr-ir-kurt-lejaeghere" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Dr. ir. Kurt Lejaeghere</a> </span> </div> <div class="field field-name-field-private-thesis-attachment field-type-file field-label-above"> <h3><div class="field-label">Attachment (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/De%20Waele.pdf" type="application/pdf; length=11822275">De Waele.pdf</a></span></div> </div> </div> Tue, 14 Jan 2020 08:01:43 +0000 samuel 5496 at https://molmod.ugent.be https://molmod.ugent.be/thesis/predicting-phase-stability-nitrogen-steels-density-functional-theory#comments Chemical bonds in crystals: a machine learning view https://molmod.ugent.be/thesis/chemical-bonds-crystals-machine-learning-view <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> F. Keutgens </span> </div> <div class="field field-name-field-courses field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Master of Science in Engineering Physics</div> </div> </div> <div class="field field-name-field-master-year field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-single" property="dc:date" datatype="xsd:dateTime" content="2020-01-01T00:00:00+01:00">2020</span></div> </div> </div> <div class="field field-name-field-promotoren field-type-taxonomy-term-reference field-label-inline clearfix"> <h3 class="field-label">Supervisors</h3> <span class="field-items"> <a href="/promotors/prof-dr-stefaan-cottenier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. Stefaan Cottenier</a>, <a href="/promotors/prof-dr-ir-toon-verstraelen" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. ir. Toon Verstraelen</a> </span> </div> Mon, 05 Aug 2019 06:40:54 +0000 wim 5423 at https://molmod.ugent.be https://molmod.ugent.be/thesis/chemical-bonds-crystals-machine-learning-view#comments Boosting the discovery rate of energy materials using deep learning https://molmod.ugent.be/thesis/boosting-discovery-rate-energy-materials-using-deep-learning <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> J. De Witte </span> </div> <div class="field field-name-field-courses field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Master of Science in Engineering Physics</div> </div> </div> <div class="field field-name-field-master-year field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-single" property="dc:date" datatype="xsd:dateTime" content="2020-01-01T00:00:00+01:00">2020</span></div> </div> </div> <div class="field field-name-field-promotoren field-type-taxonomy-term-reference field-label-inline clearfix"> <h3 class="field-label">Supervisors</h3> <span class="field-items"> <a href="/promotors/prof-dr-stefaan-cottenier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. Stefaan Cottenier</a>, <a href="/promotors/prof-dr-ir-toon-verstraelen" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. ir. Toon Verstraelen</a> </span> </div> Mon, 05 Aug 2019 06:38:35 +0000 wim 5422 at https://molmod.ugent.be https://molmod.ugent.be/thesis/boosting-discovery-rate-energy-materials-using-deep-learning#comments Queue Manager: high-throughput density-functional theory screening software for materials discovery and design https://molmod.ugent.be/thesis/queue-manager-high-throughput-density-functional-theory-screening-software-materials <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> M. Sluydts </span> </div> <div class="field field-name-field-thesis-date field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-single" property="dc:date" datatype="xsd:dateTime" content="2016-09-02T00:00:00+02:00">Fri, 02/09/2016</span></div> </div> </div> <div class="field field-name-field-location field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Campus Sterre S9 Krijgslaan 281, 9000 Gent</div> </div> </div> <div class="field field-name-field-lib-link field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even"><div class="tex2jax"><p><a href="http://hdl.handle.net/1854/LU-8082176">http://hdl.handle.net/1854/LU-8082176</a></p> </div></div> </div> </div> <div class="field field-name-field-promotoren field-type-taxonomy-term-reference field-label-inline clearfix"> <h3 class="field-label">Supervisors</h3> <span class="field-items"> <a href="/promotors/prof-dr-stefaan-cottenier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. Stefaan Cottenier</a>, <a href="/promotors/prof-dr-ir-z-hens" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. ir. Z. Hens</a> </span> </div> Tue, 20 Sep 2016 08:28:49 +0000 wim 4439 at https://molmod.ugent.be https://molmod.ugent.be/thesis/queue-manager-high-throughput-density-functional-theory-screening-software-materials#comments Boosting crystal discovery in quaternary space: from brute force to intelligent screening https://molmod.ugent.be/thesis/boosting-crystal-discovery-quaternary-space-brute-force-intelligent-screening <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> T. Crepain </span> </div> <div class="field field-name-field-courses field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Master of Science in Physics and Astronomy</div> </div> </div> <div class="field field-name-field-master-year field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-single" property="dc:date" datatype="xsd:dateTime" content="2016-01-01T00:00:00+01:00">2016</span></div> </div> </div> <div class="field field-name-field-promotoren field-type-taxonomy-term-reference field-label-inline clearfix"> <h3 class="field-label">Supervisors</h3> <span class="field-items"> <a href="/promotors/prof-dr-stefaan-cottenier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. Stefaan Cottenier</a> </span> </div> <div class="field field-name-field-private-thesis-attachment field-type-file field-label-above"> <h3><div class="field-label">Attachment (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/2016_TitusCrepain_masterthesis_Quaternary-Crystals_PRINTABLE.pdf" type="application/pdf; length=2875330">2016_TitusCrepain_masterthesis_Quaternary-Crystals_PRINTABLE.pdf</a></span></div> </div> </div> Wed, 26 Aug 2015 06:56:22 +0000 wim 3894 at https://molmod.ugent.be https://molmod.ugent.be/thesis/boosting-crystal-discovery-quaternary-space-brute-force-intelligent-screening#comments Density Functional Theory as a tool to get more out of experimental data: case-studies for Al-Zn-O and for the interaction between Po and Pb-Bi-eutectic https://molmod.ugent.be/thesis/density-functional-theory-tool-get-more-out-experimental-data-case-studies-al-zn-o-and <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> K. Rijpstra </span> </div> <div class="field field-name-field-thesis-date field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-single" property="dc:date" datatype="xsd:dateTime" content="2014-08-29T00:00:00+02:00">Fri, 29/08/2014</span></div> </div> </div> <div class="field field-name-field-location field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Faculty of Engineering and Architecture, Jozef Plateaustraat, Ghent</div> </div> </div> <div class="field field-name-field-lib-link field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even"><div class="tex2jax"><p><a href="http://hdl.handle.net/1854/LU-5731050">http://hdl.handle.net/1854/LU-5731050</a></p> </div></div> </div> </div> <div class="field field-name-field-promotoren field-type-taxonomy-term-reference field-label-inline clearfix"> <h3 class="field-label">Supervisors</h3> <span class="field-items"> <a href="/promotors/prof-dr-stefaan-cottenier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. Stefaan Cottenier</a>, <a href="/promotors/prof-dr-ir-veronique-van-speybroeck" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. ir. Veronique Van Speybroeck</a> </span> </div> Tue, 23 Sep 2014 07:43:53 +0000 wim 3246 at https://molmod.ugent.be https://molmod.ugent.be/thesis/density-functional-theory-tool-get-more-out-experimental-data-case-studies-al-zn-o-and#comments Development of accurate force fields for a Pareto screening of high-performance metal-organic frameworks https://molmod.ugent.be/thesis/development-accurate-force-fields-pareto-screening-high-performance-metal-organic-frameworks <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> J. Wieme </span> </div> <div class="field field-name-field-courses field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Master of Science in Engineering Physics</div> </div> </div> <div class="field field-name-field-master-year field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-single" property="dc:date" datatype="xsd:dateTime" content="2015-01-01T00:00:00+01:00">2015</span></div> </div> </div> <div class="field field-name-field-promotoren field-type-taxonomy-term-reference field-label-inline clearfix"> <h3 class="field-label">Supervisors</h3> <span class="field-items"> <a href="/promotors/prof-dr-ir-veronique-van-speybroeck" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. ir. Veronique Van Speybroeck</a>, <a href="/promotors/prof-dr-stefaan-cottenier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. Stefaan Cottenier</a> </span> </div> <div class="field field-name-field-private-thesis-attachment field-type-file field-label-above"> <h3><div class="field-label">Attachment (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/2015_Thesis_JWieme.pdf" type="application/pdf; length=15510566">2015_Thesis_JWieme.pdf</a></span></div> </div> </div> Tue, 23 Sep 2014 07:22:10 +0000 wim 3245 at https://molmod.ugent.be https://molmod.ugent.be/thesis/development-accurate-force-fields-pareto-screening-high-performance-metal-organic-frameworks#comments Predicting the Pb-Bi-Po and Pb-Bi-Te phase diagrams from first principles https://molmod.ugent.be/thesis/predicting-pb-bi-po-and-pb-bi-te-phase-diagrams-first-principles <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> M. Gossye </span> </div> <div class="field field-name-field-courses field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Master of Science in Engineering Physics</div> </div> </div> <div class="field field-name-field-master-year field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-single" property="dc:date" datatype="xsd:dateTime" content="2015-01-01T00:00:00+01:00">2015</span></div> </div> </div> <div class="field field-name-field-promotoren field-type-taxonomy-term-reference field-label-inline clearfix"> <h3 class="field-label">Supervisors</h3> <span class="field-items"> <a href="/promotors/prof-dr-stefaan-cottenier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. Stefaan Cottenier</a> </span> </div> Tue, 23 Sep 2014 07:17:48 +0000 wim 3242 at https://molmod.ugent.be https://molmod.ugent.be/thesis/predicting-pb-bi-po-and-pb-bi-te-phase-diagrams-first-principles#comments Boosting the discovery rate of quaternary Zintl phases https://molmod.ugent.be/thesis/boosting-discovery-rate-quaternary-zintl-phases <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> K. Dumon </span> </div> <div class="field field-name-field-courses field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Master of Science in Engineering Physics</div> </div> </div> <div class="field field-name-field-master-year field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-single" property="dc:date" datatype="xsd:dateTime" content="2015-01-01T00:00:00+01:00">2015</span></div> </div> </div> <div class="field field-name-field-promotoren field-type-taxonomy-term-reference field-label-inline clearfix"> <h3 class="field-label">Supervisors</h3> <span class="field-items"> <a href="/promotors/prof-dr-stefaan-cottenier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Prof. Dr. Stefaan Cottenier</a> </span> </div> Tue, 23 Sep 2014 07:17:08 +0000 wim 3241 at https://molmod.ugent.be https://molmod.ugent.be/thesis/boosting-discovery-rate-quaternary-zintl-phases#comments