Center for Molecular Modeling - ACS - Division of Computers in Chemistry https://molmod.ugent.be/conferences/acs-division-computers-chemistry en Density matrix embedding theory: accurate reaction paths and a second-quantized formulation for the local density of states https://molmod.ugent.be/c1_c3_publications/density-matrix-embedding-theory-accurate-reaction-paths-and-second-quantized <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-wouters" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">S. Wouters</a>, <a href="/publication-authors/g-k-l-chan" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">G. K.-L. Chan</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">Invited 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">ACS - Division of Computers in Chemistry</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">San Diego, USA</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="2016-03-13T00:00:00+01:00">Sunday, 13 March, 2016</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2016-03-17T00:00:00+01:00">Thursday, 17 March, 2016</span></span></div> </div> </div> <div class="field field-name-field-thesis-attachement field-type-file field-label-above"> <h3><div class="field-label">Abstract&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="//molmod.ugent.be/sites/default/files/ACS-SWouters-032016.pdf" type="application/pdf; length=382173">ACS-SWouters-032016.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/acs-division-computers-chemistry" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">ACS - Division of Computers in Chemistry</a> </span> </div> Tue, 29 Mar 2016 07:53:31 +0000 wim 4221 at https://molmod.ugent.be https://molmod.ugent.be/c1_c3_publications/density-matrix-embedding-theory-accurate-reaction-paths-and-second-quantized#comments Diffusion in nanoporous materials: Assessing the long time scale from short molecular dynamics trajectories https://molmod.ugent.be/c1_c3_publications/diffusion-nanoporous-materials-assessing-long-time-scale-short-molecular-dynamics <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> <a href="/publication-authors/ghysels" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">A. Ghysels</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">ACS - Division of Computers in Chemistry</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">San Diego, USA</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="2016-03-13T00:00:00+01:00">Sunday, 13 March, 2016</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2016-03-17T00:00:00+01:00">Thursday, 17 March, 2016</span></span></div> </div> </div> <div class="field field-name-field-thesis-attachement field-type-file field-label-above"> <h3><div class="field-label">Abstract&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="//molmod.ugent.be/sites/default/files/ACS2016-SanDiego-AGhysels.pdf" type="application/pdf; length=377557">ACS2016-SanDiego-AGhysels.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/acs-division-computers-chemistry" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">ACS - Division of Computers in Chemistry</a> </span> </div> Thu, 24 Mar 2016 14:09:32 +0000 wim 4217 at https://molmod.ugent.be https://molmod.ugent.be/c1_c3_publications/diffusion-nanoporous-materials-assessing-long-time-scale-short-molecular-dynamics#comments Advanced molecular simulations of elementary steps in zeolite catalysis under reaction conditions https://molmod.ugent.be/c1_c3_publications/advanced-molecular-simulations-elementary-steps-zeolite-catalysis-under-reaction <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> <a href="/publication-authors/k-de-wispelaere" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">K. De Wispelaere</a>, <a href="/publication-authors/s-bailleul" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">S. Bailleul</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">251st American Chemical Society (ACS) National Meeting</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">San Diego, CA, USA</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="2016-03-13T00:00:00+01:00">Sunday, 13 March, 2016</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2016-03-17T00:00:00+01:00">Thursday, 17 March, 2016</span></span></div> </div> </div> <div class="field field-name-field-thesis-attachement field-type-file field-label-above"> <h3><div class="field-label">Abstract&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="//molmod.ugent.be/sites/default/files/ACS2016-SanDiego-KDeWispelaere.pdf" type="application/pdf; length=633068">ACS2016-SanDiego-KDeWispelaere.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/acs-division-computers-chemistry" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">ACS - Division of Computers in Chemistry</a> </span> </div> Wed, 09 Dec 2015 16:40:47 +0000 kristof 4029 at https://molmod.ugent.be https://molmod.ugent.be/c1_c3_publications/advanced-molecular-simulations-elementary-steps-zeolite-catalysis-under-reaction#comments