{"id":18776,"date":"2023-06-09T20:35:00","date_gmt":"2023-06-09T18:35:00","guid":{"rendered":"https:\/\/www.ehu.eus\/chemistry\/theory\/?p=18776"},"modified":"2024-11-12T15:29:54","modified_gmt":"2024-11-12T14:29:54","slug":"2024-2","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/5_kt-seminars\/2024-2\/","title":{"rendered":"2024 (Total=31)"},"content":{"rendered":"<ul>\n<li>\nAuthors: <strong>Mario Piris<\/strong><br \/>\nTitle: Cutting-Edge Developments in Natural Orbital Functional Theory: Probing Molecular Dynamics and Beyond<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: XII International Meeting on Photodynamics and related aspects (Photodynamics XII)<br \/>\nLocation\/Venue: Santiago, Chile \/ MR Hotel<br \/>\nStart date: 11\/11\/2024<br \/>\nEnd date: 15\/11\/2024\n<\/li>\n<li>\nAuthors: <strong>Mario Piris<\/strong><br \/>\nTitle: Recent Advances in Natural Orbital Functional Theory: Insights into Molecular Dynamics and Beyond<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: Molecular Electronic Structure 2024 (MES 2024)<br \/>\nLocation\/Venue: Pescara, Italia \/ Villa Maria Hotel Spa<br \/>\nStart date: 21\/09\/2024<br \/>\nEnd date: 25\/09\/2024\n<\/li>\n<li>\nAuthors: <strong>Mario Piris<\/strong><br \/>\nTitle: Progress in Natural Orbital Functional Theory: Uncovering AIMD based on Global NOF<br \/>\nType of contribution: Talk<br \/>\nConference name: 24th European Conference on the Dynamics of Molecular Systems (MOLEC 2024)<br \/>\nLocation\/Venue: Aarhus, Denmark \/ Navitas<br \/>\nStart date: 30\/06\/2024<br \/>\nEnd date: 05\/07\/2024\n<\/li>\n<li>\nAuthors: <strong>Luis Soriano Agueda, Eduard Matito<\/strong><br \/>\nTitle: Should electronic delocalization be associated with aromaticity? The case of c-P6 T6^6+<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Guillem Vila Siles, Eduard Matito<\/strong>, Josep M. Luis<br \/>\nTitle: Spurious Oscillations in the electronic contributions to nonlinear optical properties<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Joan Gr\u00e8bol-Tom\u00e0s, Eduard Matito<\/strong>, Pedro Salvador<br \/>\nTitle: Evaluating Aromaticity in Large Conjugated Systems with Hilbert-Space-Based Atomic Partitions<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>R. R. Ferrad\u00e1s<\/strong>, M. Rodr\u00edguez-Mayorga, E. Ramos-Cordoba, J. Cioslowski, <strong>E. Matito<\/strong><br \/>\nTitle: DFA calibration from highly-accurate energies and densities at different correlation regimes<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Markel Ylla<\/strong>, Eloy Ramos Cordoba, <strong>Eduard Matito<\/strong><br \/>\nTitle: Development of electron correlation indicators<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Alicia Omist, David Casanova<\/strong><br \/>\nTitle: Electronicand magnetic propertiesof triangulene monomer and itsoligomers<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Mikel Irigoyen, Fernando Ruip\u00e9rez, Jon M. Matxain<\/strong><br \/>\nTitle: Theoretical study of the mechanical properties of PP-EPDM<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Roberto A. Boto, David Casanova<\/strong><br \/>\nTitle: Electron-spin relaxation in boron-doped graphene nanofragments<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>J. Dom\u00ednguez-Calvo, R. Ferradas<\/strong>, E. Ramos-Cordoba, <strong>E. Matito<\/strong><br \/>\nTitle: An unexpected problem of astrochemical significance and a healing strategy<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: J. M. Luis, S. P. Sitkiewicz, <strong>A. Paulau, G. Vila, R. R. Ferrad\u00e1s<\/strong>, E. Ramos-Cordoba, R. Zalesny, <strong>E. Matito<\/strong><br \/>\nTitle: Spurious Oscillations along the Nuclear Displacements Caused by Density Functional Approximations<br \/>\nType of contribution: Talk<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: V. Postils, Z. Bure\u0161ov\u00e1, <strong>D. Casanova<\/strong>, B. Champagne, F. Bure\u0161, V. Rodriguez, F. Castet<br \/>\nTitle: Tunning Second-order NonLinear Optical Properties through symmetry in Pyrazine Derivatives<br \/>\nType of contribution: Talk<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Julen Aduriz-Arrizabalaga, Xabier Lopez, David De Sancho<\/strong><br \/>\nTitle: Obtaining accurate A-Zn(II) ensembles from molecular modelling and Bayesian\/Maximum Entropy reweighting<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>R. Bergua, J. M. Mercero, E. Jimenez-Izal<\/strong><br \/>\nTitle: Ab-initio Molecular Dynamics of Pt8 in gas phase to address fluxionality in metal nanoclusters<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>R. Bergua, J. M. Mercero, E. Jimenez-Izal<\/strong><br \/>\nTitle: Study of Pt8 in gas phase. Ab-initio molecular dynamics to address fluxionality<br \/>\nin metal nanoclusters<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Mikel Loizate, Jon Zubelzu, Elena Formoso, Luca Salassa, Elixabete Rezabal<\/strong><br \/>\nTitle: Understanding the Molecular Structure of Choline Geranate (CAGE) in Water: Insights from Molecular Dynamics Simulations<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: Eloy Ramos-Cordoba, Xiang Xu, <strong>Luis Soriano-Argueda, Eduard Matito<\/strong><br \/>\nTitle: Measures of Electron Correlation for Multireference Diagnostics<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Andoni Ugartemendia<\/strong>, Abel de Cozar, <strong>Elisa Jimenez-Izal, Jose M. Mercero<\/strong><br \/>\nTitle: CO Poisoning Resistant Pt Catalysts Design through Ge Alloying<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Jon M. Matxain, Maria Zubiria<\/strong>, Miguel A. Huertos<\/strong><br \/>\nTitle: Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Xuban Gastearena, Jon M. Matxain Beraza, Fernando Ruip\u00e9rez<\/strong><br \/>\nTitle: Computational study of the Lewis acid and base-catalyzed zwitterionic ringexpansion polymerization (ZREP) of monosubstituted epoxides<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Elixabete Rezabal<\/strong><br \/>\nTitle: Choline-Based Deep Eutectic Solvents: one force field to rule them all?<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: Maria Fuertes, <strong>Elena Formoso<\/strong><br \/>\nTitle: Phosphorated indoquinoline derivatives as Topoisomerase I inhibitors<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>D. Silva-Brea, D. de Sancho, X. Lopez<\/strong><br \/>\nTitle: Influence of metal binding on the conformational landscape of neuro-filament peptides.<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>J. Aduriz-Arrizabalaga, J. M. Mercero, D. De Sancho, X. Lopez<\/strong><br \/>\nTitle: Rules governing metal coordination in A\u03b2-Zn(II) complex models from quantum mechanical calculations<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Juan Felipe Huan Lew-Yee, Mario Piris<\/strong><br \/>\nTitle: Exploring INVEST molecules with Piris natural orbital functionals and the extended random phase approximation<br \/>\nType of contribution: P\u00f3ster<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Mario Piris<\/strong><br \/>\nTitle:  Advancements in Natural Orbital Functional Theory: Unraveling Molecular Dynamics and Excited States<br \/>\nType of contribution: Talk<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>D. Silva-Brea, J. Aduriz-Arrizabalaga, A. Urriolabeitia, D. de Sancho, X. Lopez<\/strong><br \/>\nTitle: Relevance of the conformational ensemble of selected intrinsically disordered peptides revealed by classical molecular dynamics simulations.<br \/>\nType of contribution: Invited Talk<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>A. Ugartemendia, J. M. Ugalde, G. Frenking, E. Jimenez-Izal<\/strong><br \/>\nTitle: An exotic way for oxygen to dope graphene<br \/>\nType of contribution: Talk<br \/>\nConference name: Electronic Structure Principles and Applications (ESPA 2024)<br \/>\nLocation\/Venue: Tarragona, Spain \/ Palau de Congressos<br \/>\nStart date: 03\/06\/2024<br \/>\nEnd date: 07\/06\/2024\n<\/li>\n<li>\nAuthors: <strong>Jon Uranga<\/strong>, Jin Ye, Sophia Bazzi, Kai Tittmann and Ricardo A. Mata<br \/>\nTitle: A Lysine-Cysteine Redox Switch: The NOS Bridge<br \/>\nType of contribution: Contributed Lecture<br \/>\nConference name: The International Society of Quantum Biology and Pharmacology (ISQBP24)<br \/>\nLocation\/Venue: Athens, Greece<br \/>\nStart date: 19\/05\/2024<br \/>\nEnd date: 23\/05\/2024\n<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Authors: Mario Piris Title: Cutting-Edge Developments in Natural Orbital Functional Theory: Probing Molecular Dynamics and Beyond Type of contribution: Invited Talk Conference name: XII International Meeting on Photodynamics and related aspects (Photodynamics XII) Location\/Venue: Santiago, Chile \/ MR Hotel Start date: 11\/11\/2024 End date: 15\/11\/2024 Authors: Mario Piris Title: Recent Advances in Natural Orbital Functional [&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-18776","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\/18776","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=18776"}],"version-history":[{"count":62,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/18776\/revisions"}],"predecessor-version":[{"id":19147,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/18776\/revisions\/19147"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=18776"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=18776"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=18776"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}