{"id":13259,"date":"2017-02-05T10:22:32","date_gmt":"2017-02-05T08:22:32","guid":{"rendered":"http:\/\/www.ehu.eus\/chemistry\/theory\/?p=13259"},"modified":"2022-07-01T10:46:24","modified_gmt":"2022-07-01T08:46:24","slug":"2019","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/5_kt-seminars\/2019\/","title":{"rendered":"2019 (Total=37)"},"content":{"rendered":"<ul>\n<li>\nAuthors: <strong>Elisa Jimenez-Izal<\/strong><br \/>\nTitle: Computational design of Pt-based nanocatalysts<br \/>\nType of contribution: Oral presentation<br \/>\nConference name: XXXVII Bienal de la Real Sociedad Espa\u00f1ola de Qu\u00edmica (RSEQ)<br \/>\nLocation\/Venue: Donostia<br \/>\nStart date: 26\/05\/2019<br \/>\nEnd date: 30\/05\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Elisa Jimenez-Izal<\/strong>, Anastassia Alexandrova<br \/>\nTitle: Novel 2D materials: computational prediction<br \/>\nType of contribution: poster<br \/>\nConference name: Theoretical Chemistry and Computational Modeling: 20 years promoting Excellence in Science (20TCCM)<br \/>\nLocation\/Venue: Donostia<br \/>\nStart date: 30\/05\/2019<br \/>\nEnd date: 01\/06\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Mario Piris<\/strong><br \/>\nTitle: Natural Orbital Functional for Multiplets<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: 9th Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC-9)<br \/>\nLocation\/Venue: Sydney, Australia \/ Abercrombie Business School of the University of Sydney.<br \/>\nStart date: 30\/09\/2019<br \/>\nEnd date: 03\/10\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Irene Casademont<\/strong>, Carla Casadevall, Arnau Call, Julio Lloret, Eloy Ramos-Cordoba, Eduard Matito<br \/>\nTitle: Computational modeling of versatile photosensitizers<br \/>\nType of contribution: Poster<br \/>\nConference name: European Summerschool in Quantum Chemistry<br \/>\nLocation\/Venue: Palermo, Sicily \/ Hotel Torre Normanna<br \/>\nStart date: 08\/09\/2019<br \/>\nEnd date: 21\/09\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Mario Piris<\/strong><br \/>\nTitle: Natural Orbital Functional for Multiplets<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: 24st International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP-XXIV)<br \/>\nLocation\/Venue: Odessa, Ukraine \/ Odessa State Environmental University<br \/>\nStart date: 18\/08\/2019<br \/>\nEnd date: 24\/08\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Interactions Involving 13-17 Groups\u00b4 Elements Acting as the Lewis Acid<br \/>\nType of contribution: Invited lecture<br \/>\nConference name: 32nd European Crystallographic Meeting 2019<br \/>\nLocation\/Venue: Vienna, Austria \/ University of Vienna<br \/>\nStart date: 18.08.2019<br \/>\nEnd date: 23.08.2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: Sigma-Hole Bonds of Tetrahedral Centres<br \/>\nType of contribution: Keynote lecture<br \/>\nConference name: 1st International Conference on Noncovalent Interactions (ICNI)<br \/>\nLocation\/Venue: Lisbon, Portugal \/ University of Lisbon<br \/>\nStart date: 02.08.2019<br \/>\nEnd date: 06.08.2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong><br \/>\nType of contribution: Chairman of the session<br \/>\nConference name: 1st International Conference on Noncovalent Interactions (ICNI)<br \/>\nLocation\/Venue: Lisbon, Portugal \/ University of Lisbon<br \/>\nStart date: 02.08.2019<br \/>\nEnd date: 06.08.2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Irene Casademont-Reig<\/strong>, Eloy Ramos-Cordoba, Miquel Torrent-Sucarrat, Eduard Matito<br \/>\nType of contribution: Oral Contribution<br \/>\nConference name: First International Conference on Excited State Aromaticity and Antiarmoaticity<br \/>\nLocation\/Venue: Sigtuna, Sweden \/ Sigtunastiftelsen<br \/>\nStart date: 30\/07\/2019<br \/>\nEnd date: 02\/08\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Ion Mitxelena<\/strong>, Mario Piris<br \/>\nTitle: NOF theory: an alternative to DFT<br \/>\nType of contribution: Oral Communication<br \/>\nConference name: 18th International Conference on Density-Functional Theory and its applications<br \/>\nLocation\/Venue: Alicante, Spain \/ University of Alicante<br \/>\nStart date: 22\/07\/2019<br \/>\nEnd date: 26\/07\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Mauricio Rodriguez-Mayorga<\/strong>, M. Gimferrer, Ion Mitxelena, Eduard Matito, Mario Piris<br \/>\nTitle: An heuristic path to go beyond JKL-only functionals in reduced density matrix functional theory<br \/>\nType of contribution: Oral Communication<br \/>\nConference name: 18th International Conference on Density-Functional Theory and its applications<br \/>\nLocation\/Venue: Alicante, Spain \/ University of Alicante<br \/>\nStart date: 22\/07\/2019<br \/>\nEnd date: 26\/07\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Adri\u00e0 Gil<\/strong>, Iker Ortiz de Luzuriaga<br \/>\nTitle: Using DFT Methods as Alternative to QM\/MM Approach in Large Biochemical Systems by means of the Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA)<br \/>\nType of contribution: Oral Communication<br \/>\nConference name: 18th International Conference on Density-Functional Theory and its applications<br \/>\nLocation\/Venue: Alicante, Spain \/ University of Alicante<br \/>\nStart date: 22\/07\/2019<br \/>\nEnd date: 26\/07\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Xiang Xu<\/strong>, Sebastian Sitkiewicz, Eloy Ramos-Cordoba, Xabier Lopez, Eduard Matito<br \/>\nTitle: Analysis of Dynamic and Nondynamic Correlation Diagnostics<br \/>\nType of contribution: Poster<br \/>\nConference name: 18th International Conference on Density-Functional Theory and its applications<br \/>\nLocation\/Venue: Alicante, Spain \/ University of Alicante<br \/>\nStart date: 22\/07\/2019<br \/>\nEnd date: 26\/07\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Mireia Via-Nadal<\/strong>, Mauricio Rodr\u0131guez-Mayorga, Eloy Ramos-Cordoba, Eduard Matito<br \/>\nTitle: Salient signature of van der Waals interactions<br \/>\nType of contribution: Poster<br \/>\nConference name: 18th International Conference on Density-Functional Theory and its applications<br \/>\nLocation\/Venue: Alicante, Spain \/ University of Alicante<br \/>\nStart date: 22\/07\/2019<br \/>\nEnd date: 26\/07\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Sebastian P. Sitkiewicz<\/strong>, Miroslav Medved, Eduard Matito, Josep M. Luis, Robert Zalesny<br \/>\nTitle: Are DFAs reliable for the calculation of electronic and vibrational high-order electric properties?<br \/>\nType of contribution: Oral Communication<br \/>\nConference name: 18th International Conference on Density-Functional Theory and its applications<br \/>\nLocation\/Venue: Alicante, Spain \/ University of Alicante<br \/>\nStart date: 22\/07\/2019<br \/>\nEnd date: 26\/07\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Eloy Ramos-Cordoba<\/strong>, Mauricio Rodriguez-Mayorga, Jerzy Cioslowski, Eduard Matito<br \/>\nTitle: Density functional approximation assessment from quasi-exact energies and densities at different correlation strengths<br \/>\nType of contribution: Oral Communication<br \/>\nConference name: 18th International Conference on Density-Functional Theory and its applications<br \/>\nLocation\/Venue: Alicante, Spain \/ University of Alicante<br \/>\nStart date: 22\/07\/2019<br \/>\nEnd date: 26\/07\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Eduard Matito<\/strong>, Mireia Via-Nadal, Mauricio Rodr\u0131guez-Mayorga, Eloy Ramos-Cordoba<br \/>\nTitle: Singling Out Dynamic and Nondynamic Correlation<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: 18th International Conference on Density-Functional Theory and its applications<br \/>\nLocation\/Venue: Alicante, Spain \/ University of Alicante<br \/>\nStart date: 22\/07\/2019<br \/>\nEnd date: 26\/07\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Ra\u00fal Quintero-Monsebaiz<\/strong>, Alberto Vela, Ion Mitxelena, Mauricio Rodriguez-Mayorga, Mario Piris<br \/>\nTitle: Spin polarized natural orbital functional theory<br \/>\nType of contribution: Oral Communication<br \/>\nConference name: 4th Current Topics in Computational Chemistry<br \/>\nLocation\/Venue: Quito, Ecuador \/ Universidad San Francisco de Quito<br \/>\nStart date: 01\/07\/2019<br \/>\nEnd date: 05\/07\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>S.J. Grabowski<\/strong><br \/>\nTitle: What is unique for tetrel bonds compared to interactions involving 15-17 groups?<br \/>\nType of contribution: Keynote lecture<br \/>\nConference name: Royal Society of Chemistry International Workshop: Prospective Crystal Engineering<br \/>\nLocation\/Venue: Lecce, Italy \/ Royal Society of Chemistry<br \/>\nStart date: 06.06.2019<br \/>\nEnd date: 07.06.2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Mario Piris<\/strong><br \/>\nTitle: NOF-MP2: Global method for electron correlation<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: n\/a<br \/>\nLocation\/Venue: Munich, Germany \/ Theoretical Chemistry Chair, LMU<br \/>\nStart date: 17\/06\/19<br \/>\nEnd date: 21\/06\/19<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Mario Piris<\/strong><br \/>\nTitle: Natural Orbital Functional Theory<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: n\/a<br \/>\nLocation\/Venue: Munich, Germany \/ Theoretical Chemistry Chair, LMU<br \/>\nStart date: 17\/06\/19<br \/>\nEnd date: 21\/06\/19<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Xiang Xu<\/strong><br \/>\nTitle: Analysis of dynamic and non-dynamic correlation diagnotics<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)<br \/>\nLocation\/Venue: Vigo, Spain \/ Hotel Hesperia Vigo<br \/>\nStart date: 06\/06\/2019<br \/>\nEnd date: 07\/06\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Maria Zubiria Ulacia<\/strong><br \/>\nTitle: Characterization of the lowest triplet state in PDI agreggates<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)<br \/>\nLocation\/Venue: Vigo, Spain \/ Hotel Hesperia Vigo<br \/>\nStart date: 06\/06\/2019<br \/>\nEnd date: 07\/06\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Maialen Galdeano Fraile<\/strong><br \/>\nTitle: Frustrated Lewis pairs as dynamic cross links for responsive polymers<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)<br \/>\nLocation\/Venue: Vigo, Spain \/ Hotel Hesperia Vigo<br \/>\nStart date: 06\/06\/2019<br \/>\nEnd date: 07\/06\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Mikel Irigoyen Urtasun<\/strong><br \/>\nTitle: Diselenide bond as an alternative to disulfide bond in self-healing materials<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)<br \/>\nLocation\/Venue: Vigo, Spain \/ Hotel Hesperia Vigo<br \/>\nStart date: 06\/06\/2019<br \/>\nEnd date: 07\/06\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Jos\u00e9 Manuel Lanuza Delgado<\/strong><br \/>\nTitle: Aluminiun ion promoted DPPH: Scavenging reaction of the hydroquinone<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)<br \/>\nLocation\/Venue: Vigo, Spain \/ Hotel Hesperia Vigo<br \/>\nStart date: 06\/06\/2019<br \/>\nEnd date: 07\/06\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Xabier Lopez<\/strong><br \/>\nTitle: Mappin affinity of aluminium to biomolecules, using a computational approach<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)<br \/>\nLocation\/Venue: Vigo, Spain \/ Hotel Hesperia Vigo<br \/>\nStart date: 06\/06\/2019<br \/>\nEnd date: 07\/06\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Maria Eugenia Sandoval Salinas<\/strong><br \/>\nTitle: Triangular Graphene nano-fragments: tuning the radical character<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)<br \/>\nLocation\/Venue: Vigo, Spain \/ Hotel Hesperia Vigo<br \/>\nStart date: 06\/06\/2019<br \/>\nEnd date: 07\/06\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Ion Mitxelena Echeverria<\/strong><br \/>\nTitle: Multiplet calculation of strongly correlated electrons<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)<br \/>\nLocation\/Venue: Vigo, Spain \/ Hotel Hesperia Vigo<br \/>\nStart date: 06\/06\/2019<br \/>\nEnd date: 07\/06\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Mario Piris<\/strong><br \/>\nTitle: Natural Orbital Functional for Multiplets<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)<br \/>\nLocation\/Venue: Vigo, Spain \/ Hotel Hesperia Vigo<br \/>\nStart date: 06\/06\/2019<br \/>\nEnd date: 07\/06\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Irene Casademont-Reig<\/strong><br \/>\nType of contribution: Attendant<br \/>\nConference name: 3rd HORTON-ChemTools Workshop<br \/>\nLocation\/Venue: Paris \/ Pierre-and-Marie Campus of Sorbonne University<br \/>\nStart date: 20\/05\/2019<br \/>\nEnd date: 24\/05\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Irene Casademont-Reig<\/strong>, Miquel Torrent-Sucarrat and Eduard Matito<br \/>\nTitle: Applicability of Baird&#8217;s Rule on Expanded Porphyrins<br \/>\nType of contribution: Poster<br \/>\nConference name: XXXVII Reuni\u00f3n Bienal de la Real Sociedad de Qu\u00edmica<br \/>\nLocation\/Venue: Donostia \/ Palacio de congresos Kursaal<br \/>\nStart date: 26\/05\/2019<br \/>\nEnd date: 30\/05\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Irene Casademont-Reig<\/strong>, Miquel Torrent-Sucarrat and Eduard Matito<br \/>\nTitle: Applicability of Baird&#8217;s Rule on Expanded Porphyrins<br \/>\nType of contribution: Poster<br \/>\nConference name: Theoretical Chemistry and Computational Modeling: 20 years promoting Excellence in Science<br \/>\nLocation\/Venue: Donostia \/ Palacio Miramar<br \/>\nStart date: 30\/05\/2019<br \/>\nEnd date: 01\/06\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Mireia Via-Nadal<\/strong>, Mauricio Rodr\u00edguez-Mayorga, Eloy Ramos-Cordoba and Eduard Matito<br \/>\nTitle: A Novel Signature of Dispersion Interactions<br \/>\nType of contribution: Oral Communication<br \/>\nConference name: XXXVII Bienal de la Real Sociedad Espa\u00f1ola de Qu\u00edmica (RSEQ) 2019<br \/>\nLocation\/Venue: Donostia &#8211; San Sebasti\u00e1n \/ Auditorio Kursaal<br \/>\nStart date: 26\/05\/2019<br \/>\nEnd date: 30\/05\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Mario Piris<\/strong><br \/>\nTitle: Approximate Natural Orbital Functional Theory<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: n\/a<br \/>\nLocation\/Venue: Oxford, United Kingdom \/ Clarendon Laboratory, University of Oxford<br \/>\nStart date: 06\/05\/19<br \/>\nEnd date: 10\/05\/19<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Olatz Uranga-Barandiaran<\/strong>, Abel Carreras, Fr\u00e9d\u00e9ric Castet and David Casanova<br \/>\nTitle: Photophysics of Molecular Aggregates from Excited State Diabatization<br \/>\nType of contribution: Oral Communication<br \/>\nConference name: Symposyum on Computing pi-Conjugated Compounds<br \/>\nLocation\/Venue: Valencia, Spain<br \/>\nStart date: 01\/02\/2019<br \/>\nEnd date: 02\/02\/2019<\/li>\n<\/ul>\n<ul>\n<li>\nAuthors: <strong>Irene Casademont-Reig<\/strong>, Miquel Torrent-Sucarrat, Eduard Matito<br \/>\nTitle: Aplicability of the Baird\u2019s Rule on Expanded Porphyrins<br \/>\nType of contribution: Oral Communication<br \/>\nConference name: 10th Symposium on Computing \u03c0 -Conjugated Compounds (C\u03c0C-10)<br \/>\nLocation\/Venue:  Sala de la Muralla, Valencia, Spain \/ Colegio Mayor Rector Peset<br \/>\nStart date: 01\/02\/2019<br \/>\nEnd date: 02\/02\/2019<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Authors: Elisa Jimenez-Izal Title: Computational design of Pt-based nanocatalysts Type of contribution: Oral presentation Conference name: XXXVII Bienal de la Real Sociedad Espa\u00f1ola de Qu\u00edmica (RSEQ) Location\/Venue: Donostia Start date: 26\/05\/2019 End date: 30\/05\/2019 Authors: Elisa Jimenez-Izal, Anastassia Alexandrova Title: Novel 2D materials: computational prediction Type of contribution: poster Conference name: Theoretical Chemistry and Computational [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[78],"tags":[],"class_list":["post-13259","post","type-post","status-publish","format-standard","hentry","category-5_kt-seminars"],"blocksy_meta":[],"acf":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/13259","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/comments?post=13259"}],"version-history":[{"count":44,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/13259\/revisions"}],"predecessor-version":[{"id":16044,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/13259\/revisions\/16044"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=13259"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=13259"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=13259"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}