{"id":30,"date":"2018-10-05T17:22:10","date_gmt":"2018-10-05T15:22:10","guid":{"rendered":"https:\/\/m19thtest-wordpress.web-srv02.dsi.universite-paris-saclay.fr\/?page_id=30"},"modified":"2019-04-07T14:16:47","modified_gmt":"2019-04-07T12:16:47","slug":"registration","status":"publish","type":"page","link":"https:\/\/m19thtest-wordpress.web-srv02.dsi.universite-paris-saclay.fr\/index.php\/registration\/","title":{"rendered":"Program"},"content":{"rendered":"

Invited researchers:<\/em><\/strong><\/span><\/h3>\n
The deMon developers workshop is an opportunity to exchange with researchers not necessarily using deMon programs. In 2019 the following researchers already accepted our invitation to attend the workshop:<\/h5>\n
– Elise Dumont (ENS Lyon)<\/h5>\n
– Emmanuel Fromager (Universit\u00e9 de Strasbourg)<\/h5>\n
– Natacha Gillet (Universit\u00e9 de Strasbourg)<\/h5>\n
– Ad\u00e8le Laurent (CNRS, Universit\u00e9 de Nantes)<\/h5>\n
– Maximilien Levesque (CNRS, ENS Paris)<\/h5>\n
– Thomas Niehaus (Universit\u00e9 Claude Bernard)<\/h5>\n
– Andreas Savin (CNRS, Univerit\u00e9 Paris Sorbonne)<\/h5>\n
<\/h5>\n

Tentative <\/span><\/em>titles:<\/em> <\/span><\/strong><\/h3>\n
    \n
  • \n
    Dennis Salahub : deMon Quo Vadis<\/em> ?<\/h5>\n<\/li>\n
  • \n
    Thomas Niehaus: Range-separated functionals in DFTB for ground and excited states<\/span><\/em><\/h5>\n<\/li>\n
  • \n
    Aur\u00e9lien de la Lande: N<\/em>ew functionalities of deMon2K for user-friendly QM\/MM simulations<\/em><\/h5>\n<\/li>\n
  • \n
    Nohad Gresh: Recent validations of the ab initio-grounded SIBFA polarizable molecular mechanics\/dynamics potential. Perspectives for large-scale, massively parallel, molecular dynamics simulations<\/em><\/h5>\n<\/li>\n
  • \n
    Emmanuel Fromager: A many-weight-dependent approach to excited states in density-functional theory for ensembles<\/span><\/em><\/h5>\n<\/li>\n
  • \n
    Andreas M. K\u00f6ster: Development Report on deMon2k Version 6.x<\/span><\/em><\/h5>\n<\/li>\n
  • \n
    Elfi Kraka: Exploiting vibrational spectra – the local vibrational mode analysis<\/span><\/em><\/h5>\n<\/li>\n
  • \n
    Patrizia Calaminici: Mixed second and third energy derivatives from auxiliary density perturbation theory<\/em><\/h5>\n<\/li>\n
  • \n
    Maylis Orio: Computational study of magnetic properties of polynuclear transition metal complexes<\/em><\/h5>\n<\/li>\n
  • \n
    Evgeny Posenitskiy: Implementation of non-adiabatic dynamics and its application to the relaxation of excited polyacenes<\/span><\/em><\/h5>\n<\/li>\n
  • \n
    Elise Dumont: QM\/MM investigations of DNA lesions: what can we learn so far ?<\/span><\/em><\/h5>\n<\/li>\n
  • \n
    Mathias Rapacioli: Theoretical insights into the dissociation of PAH clusters<\/em><\/h5>\n<\/li>\n
  • \n
    Adrian Amor Martinez carranza: Symmetry adapted density fitting<\/em><\/h5>\n<\/li>\n
  • \n
    Fernand Louisnard: Parallel-Tempering Path-Integral Molecular Dynamics approach to water clusters simulations<\/em><\/h5>\n<\/li>\n
  • \n
    Luis Lopez Sosa: Constraint Optimization on a Hypersphere<\/em><\/h5>\n<\/li>\n
  • \n
    Luis I. Hernandez-Segura: Linear response time dependent auxiliary density functional theory in deMon2k: Current development and perspectives<\/em><\/h5>\n<\/li>\n
  • \n
    Luigi Genovese: Potentialities of Wavelet formalisms for large-scale DFT calculations and beyond<\/span><\/em><\/h5>\n<\/li>\n
  • \n
    Vladimir Malkin: Visualization of EPR hyperfine structure coupling pathways<\/em><\/h5>\n<\/li>\n
  • \n
    Olga Malkina: A mystery of a through-space indirect NMR spin-spin coupling between two hydrogen atoms<\/em><\/h5>\n<\/li>\n
  • \n
    Lars. Petterson: Storing Solar Energy in Chemical Bonds<\/span><\/em><\/h5>\n<\/li>\n
  • \n
    Natacha Gillet: Recent development of DFTB\/MM for transfer mechanisms in proteins<\/span><\/em><\/h5>\n<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"

    Invited researchers: The deMon developers workshop is an opportunity to exchange with researchers not necessarily using deMon programs. In 2019 the following researchers already accepted our invitation to attend the workshop: – Elise Dumont (ENS Lyon) – Emmanuel Fromager (Universit\u00e9… <\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-30","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/m19thtest-wordpress.web-srv02.dsi.universite-paris-saclay.fr\/index.php\/wp-json\/wp\/v2\/pages\/30","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/m19thtest-wordpress.web-srv02.dsi.universite-paris-saclay.fr\/index.php\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/m19thtest-wordpress.web-srv02.dsi.universite-paris-saclay.fr\/index.php\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/m19thtest-wordpress.web-srv02.dsi.universite-paris-saclay.fr\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/m19thtest-wordpress.web-srv02.dsi.universite-paris-saclay.fr\/index.php\/wp-json\/wp\/v2\/comments?post=30"}],"version-history":[{"count":24,"href":"https:\/\/m19thtest-wordpress.web-srv02.dsi.universite-paris-saclay.fr\/index.php\/wp-json\/wp\/v2\/pages\/30\/revisions"}],"predecessor-version":[{"id":346,"href":"https:\/\/m19thtest-wordpress.web-srv02.dsi.universite-paris-saclay.fr\/index.php\/wp-json\/wp\/v2\/pages\/30\/revisions\/346"}],"wp:attachment":[{"href":"https:\/\/m19thtest-wordpress.web-srv02.dsi.universite-paris-saclay.fr\/index.php\/wp-json\/wp\/v2\/media?parent=30"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}