Center for Molecular Modeling - Workshop on Force Fields: From Atoms to Materials https://molmod.ugent.be/conferences/workshop-force-fields-atoms-materials-0 en QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input https://molmod.ugent.be/c1_c3_publications/quickff-toward-generally-applicable-methodology-quickly-derive-accurate-force-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/l-vanduyfhuys" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">L. Vanduyfhuys</a>, <a href="/publication-authors/s-vandenbrande" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">S. Vandenbrande</a>, <a href="/publication-authors/t-verstraelen" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">T. Verstraelen</a>, <a href="/publication-authors/r-schmid" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">R. Schmid</a>, <a href="/publication-authors/m-waroquier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">M. Waroquier</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">Workshop on Force Fields: From Atoms to Materials</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">Jülich, 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="2014-11-03T00:00:00+01:00">Monday, 3 November, 2014</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2014-11-05T00:00:00+01:00">Wednesday, 5 November, 2014</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/2014_julich_LVDH.pdf" type="application/pdf; length=14699">2014_julich_LVDH.pdf</a></span></div> </div> </div> <div class="field field-name-field-conference-reference field-type-taxonomy-term-reference field-label-above"> <h3 class="field-label">Conference reference</h3> <span class="field-items"> <a href="/conferences/workshop-force-fields-atoms-materials-0" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Workshop on Force Fields: From Atoms to Materials</a> </span> </div> Thu, 23 Oct 2014 06:48:07 +0000 wim 3328 at https://molmod.ugent.be https://molmod.ugent.be/c1_c3_publications/quickff-toward-generally-applicable-methodology-quickly-derive-accurate-force-0#comments Complete non-bonding force field derived from monomer electron densities https://molmod.ugent.be/c1_c3_publications/complete-non-bonding-force-field-derived-monomer-electron-densities <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> <a href="/publication-authors/s-vandenbrande" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">S. Vandenbrande</a>, <a href="/publication-authors/t-verstraelen" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">T. Verstraelen</a>, <a href="/publication-authors/l-vanduyfhuys" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">L. Vanduyfhuys</a>, <a href="/publication-authors/m-waroquier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">M. Waroquier</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">Workshop on Force Fields: From Atoms to Materials</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">Jülich, 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="2014-11-03T00:00:00+01:00">Monday, 3 November, 2014</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2014-11-05T00:00:00+01:00">Wednesday, 5 November, 2014</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/2014_julich_abstract_nonbondingff.pdf" type="application/pdf; length=33528">2014_julich_abstract_nonbondingff.pdf</a></span></div> </div> </div> <div class="field field-name-field-conference-reference field-type-taxonomy-term-reference field-label-above"> <h3 class="field-label">Conference reference</h3> <span class="field-items"> <a href="/conferences/workshop-force-fields-atoms-materials-0" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Workshop on Force Fields: From Atoms to Materials</a> </span> </div> Thu, 23 Oct 2014 06:47:33 +0000 wim 3327 at https://molmod.ugent.be https://molmod.ugent.be/c1_c3_publications/complete-non-bonding-force-field-derived-monomer-electron-densities#comments On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks https://molmod.ugent.be/c1_c3_publications/comparison-different-barostat-implementations-prediction-breathing-behavior-mil <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> <a href="/publication-authors/smj-rogge" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">S.M.J. Rogge</a>, <a href="/publication-authors/l-vanduyfhuys" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">L. Vanduyfhuys</a>, <a href="/publication-authors/t-verstraelen" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">T. Verstraelen</a>, <a href="/publication-authors/g-maurin" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">G. Maurin</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">Workshop on Force Fields: From Atoms to Materials</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">Jülich, 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="2014-11-03T00:00:00+01:00">Monday, 3 November, 2014</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2014-11-05T00:00:00+01:00">Wednesday, 5 November, 2014</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/poster_Julich_1.pdf" type="application/pdf; length=5525548">poster_Julich.pdf</a></span></div> </div> </div> <div class="field field-name-field-conference-reference field-type-taxonomy-term-reference field-label-above"> <h3 class="field-label">Conference reference</h3> <span class="field-items"> <a href="/conferences/workshop-force-fields-atoms-materials-0" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">Workshop on Force Fields: From Atoms to Materials</a> </span> </div> Thu, 23 Oct 2014 06:46:49 +0000 wim 3326 at https://molmod.ugent.be https://molmod.ugent.be/c1_c3_publications/comparison-different-barostat-implementations-prediction-breathing-behavior-mil#comments Workshop on Force Fields: From Atoms to Materials https://molmod.ugent.be/travel/workshop-force-fields-atoms-materials <div class="field field-name-field-conference-location field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Jülich, 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="2014-11-04T00:00:00+01:00">Tuesday, 4 November, 2014</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2014-11-05T00:00:00+01:00">Wednesday, 5 November, 2014</span></span></div> </div> </div> <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-above"> <h3 class="field-label">Participant(s)</h3> <span class="field-items"> S.M.J. Rogge, T. Verstraelen, L. Vanduyfhuys, S. Vandenbrande </span> </div> <div class="field field-name-field-a1-project field-type-taxonomy-term-reference field-label-above"> <h3 class="field-label">Project ref.</h3> <span class="field-items"> FWO mandaat </span> </div> <div class="field field-name-field-conference-reference field-type-taxonomy-term-reference field-label-above"> <h3 class="field-label">Conference reference</h3> <span class="field-items"> Workshop on Force Fields: From Atoms to Materials </span> </div> Thu, 23 Oct 2014 06:44:05 +0000 wim 3325 at https://molmod.ugent.be https://molmod.ugent.be/travel/workshop-force-fields-atoms-materials#comments