{"id":13818,"date":"2026-02-17T16:27:44","date_gmt":"2026-02-17T15:27:44","guid":{"rendered":"http:\/\/www.ehu.eus\/chemistry\/theory\/?p=13818"},"modified":"2026-04-11T19:20:12","modified_gmt":"2026-04-11T17:20:12","slug":"past-group-seminars","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/5_kt-seminars\/past-group-seminars\/","title":{"rendered":"KT Seminars"},"content":{"rendered":"\n<li>Date: April 17th, 10:00 am<br \/>\nPlace: Kimika Fakultatea (Sal\u00f3n de Actos)<br \/>\nTitle: Quasiparticles in van der Waals bonded hexagonal Boron Nitride structures<br \/>\nSpeaker:\u00a0<strong>Ra\u00fal Amaury Quintero Monsebaiz<\/strong><\/li>\n<p><strong>2026<\/strong><\/p>\n<ul>\n<li style=\"list-style-type: none;\">\n<ul>\n<li>Date: March 6th, 10:10 am<br \/>\nPlace: DIPC (Josebe Olarra Auditorium)<br \/>\nTitle: Can Aromaticity be Evaluated Using Atomic Partitions based on the Hilbert-space?<br \/>\nSpeaker:\u00a0<strong>Joan Gr\u00e8bol<\/strong><\/li>\n<li>Date: February 20th, 10:00 am<br \/>\nPlace: DIPC (Josebe Olarra Auditorium)<br \/>\nTitle: SET-driven radical formation in nitroaromatics<br \/>\nSpeaker:\u00a0<strong>Lisa Ebo<\/strong><\/li>\n<li>Date: February 6th, 10:00 am<br \/>\nPlace: Kimika Fakultatea (Sal\u00f3n de Actos)<br \/>\nTitle: Theoretical simulation of metal complexes.<br \/>\nSpeaker:\u00a0<strong>Julen Aduriz<\/strong><\/li>\n<li>Date: January 23th, 10:00 am<br \/>\nPlace: DIPC (Josebe Olarra Auditorium)<br \/>\nTitle: An introduction to quantum computing for quantum chemistry<br \/>\nSpeaker:\u00a0<strong>Nonia Vaquero<\/strong><\/li>\n<li>Date: January 9th, 10:00 am<br \/>\nPlace: Kimika Fakultatea (Sal\u00f3n de Actos)<br \/>\nTitle: Materials Engineering from Atomistic Simulations: Estimating Material Properties via MD<br \/>\nSpeaker:\u00a0<strong>Unai Calvo<\/strong><\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p><strong>2025<\/strong><\/p>\n<ul>\n<li style=\"list-style-type: none;\">\n<ul>\n<li>Date: December 3rd, 11:00 am<br \/>\nPlace: DIPC (Josebe Olarra Seminar Room)<br \/>\nTitle: Modelling Photoluminescence in Organic Systems: Exploring the impact of aggregation and mechanical effects on the molecular, electronic and optical properties<br \/>\nSpeaker:\u00a0<strong>Josianne Owona<\/strong><\/li>\n<li>Date: November 28th, 10:00 am<br \/>\nPlace: DIPC (Josebe Olarra Seminar Room)<br \/>\nTitle: Thermochemical and electrochemical stability of ruthenium oxides: A DFT perspective<br \/>\nSpeaker:\u00a0<strong>Iratxe Aguado Ruiz<\/strong><\/li>\n<li>Date: November 20th, 12:00<br \/>\nPlace: DIPC (Josebe Olarra Seminar Room)<br \/>\nTitle: Integrative computational microscopy: Bridging cellular 3D imaging with physics-based simulations for biological discovery<br \/>\nSpeaker:\u00a0<strong>Sergio Cruz<\/strong><\/li>\n<li>Date: November 13th (Thursday), 10:00 am<br \/>\nPlace: Kimika Fakultatea (Sal\u00f3n de Actos)<br \/>\nTitle: Nonadiabatic Dynamics: Method Development and Applications.<br \/>\nSpeaker:\u00a0<strong>Edison Salazar<\/strong><\/li>\n<li>Date: October 31st, 10:00 am<br \/>\nPlace: DIPC (Josebe Olarra Auditorium)<br \/>\nTitle: Correcting DFT-based energies to enhance computational catalysis predictions<br \/>\nSpeaker:\u00a0<strong>Ricardo Urrego Ortiz<\/strong><\/li>\n<li>Date: October 17th, 10:00 am<br \/>\nPlace: Room #1, Faculty of Chemistry<br \/>\nTitle: Optimizing the oxidation potential of perylenes in the singlet and triplet states<br \/>\nSpeaker:\u00a0<strong>Francisca Ben\u00edtez<\/strong><\/li>\n<li>Date: September 19, 10:00 am<br \/>\nPlace: DIPC (Josebe Olarra Auditorium)<br \/>\nTitle: Number of Bonds in Diatomic Molecules from Excited State Potential Energy Curves<br \/>\nSpeaker:\u00a0<strong>Ishita Bhattacharjee<\/strong><\/li>\n<li>Date: July 4, 10:00 am<br \/>\nPlace: DIPC (Josebe Olarra Auditorium)<br \/>\nTitle: Trick-tracking proteins with molecular modelling<br \/>\nSpeaker:\u00a0<strong>Dulce Guzman<\/strong><\/li>\n<li>Date: June 13, 10:00 am<br \/>\nPlace: Kimika Fakultatea (Salon de Actos)<br \/>\nTitle: Mechanistic Insights into Ligand Photodissociation in Ru(II) Complexes for PACT Applications<br \/>\nSpeaker:\u00a0<strong>Stefano Scoditti<\/strong><\/li>\n<li>Date:\u00a0June 6, 10:00 am<br \/>\nPlace: Kimika Fakultatea (Salon de Actos)<br \/>\nTitle: Proton Transfer in CAGE 1:2 via Neural Network-based Force Field Simulations<br \/>\nSpeaker:\u00a0<strong>Mikel Loizate<\/strong><\/li>\n<li>Date: May 16, 10:00 am<br \/>\nPlace: DIPC (Josebe Olarra Auditorium)<br \/>\nTitle: POL-KT &#8211; Applying Theoretical Chemistry in Polymer Science<br \/>\nSpeaker: <strong>Mikel Irigoien<\/strong><\/li>\n<li>Date: April 30, 12:00 am<br \/>\nPlace: DIPC (Josebe Olarra Auditorium)<br \/>\nTitle: Addressing chemical effects in Surface-Enhanced Raman Scattering<br \/>\nSpeaker: <strong>Roberto \u00c1lvarez Boto<\/strong><\/li>\n<li>Date: April 16, 12:00 am<br \/>\nPlace: DIPC (Josebe Olarra Auditorium)<br \/>\nTitle: Analysis of Local Descriptors of Dynamic and Nondynamic Correlation<br \/>\nSpeaker: <strong>Javier Dominguez<\/strong><\/li>\n<li>Date: April 4, 11:00 am<br \/>\nPlace: Kimika Fakultatea (Sala de Actos)<br \/>\nTitle: Redefining the dielectric response of nanoconfined liquids: insights from water<br \/>\nSpeaker: <strong>Jon Zubeltzu<\/strong><\/li>\n<li>Date: March 21, 10:00 am<br \/>\nPlace: DIPC1 (Sala de Conferencias Josebe Olarra Lizarralde)<br \/>\nTitle: Modelling of the elec. structure and spin conversion processes in triangular-shaped organic systems<br \/>\nSpeaker: <strong>Gaetano Ricci<\/strong><\/li>\n<li>Date: March 7, 11:00 am<br \/>\nPlace: DIPC1 (Sala de Conferencias Josebe Olarra Lizarralde)<br \/>\nTitle: Simulation of Ionic Liquids for Energy Applications<br \/>\nSpeaker: <strong>Hadri\u00e1n Montes Campos<\/strong><\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p><strong>2024<\/strong><\/p>\n<ul>\n<li style=\"list-style-type: none;\">\n<ul>\n<li>Date:\u00a0October 4, 12:00 pm<br \/>\nTitle: Concepts of Orbital Entanglement and Correlation in Quantum Chemistry<br \/>\nSpeaker: <strong>Lexin Ding<\/strong><\/li>\n<li>Date:\u00a0October 3, 12:00 pm<br \/>\nTitle: Quantum Anamorphosis: A Novel Quantum Chemical Route for Predicting Magnetic Interactions in Polynuclear Transition Metal Clusters<br \/>\nSpeaker: <strong>Giovanni Li Manni<\/strong><\/li>\n<li>Date:\u00a0September 13, 12:00 pm<br \/>\nTitle: Understanding Physicochemical properties of the Biomolecules\/Biomimetics through Molecular Modeling<br \/>\nSpeaker: <strong>Nicholus Bhattacharjee<\/strong><\/li>\n<li>Date:\u00a0June 14, 12:00 pm<br \/>\nTitle: Understanding crystallization in solution and at interfaces from first principles<br \/>\nSpeaker: <strong>Pablo Piaggi<\/strong><\/li>\n<li>Date:\u00a0May 31, 12:00 pm<br \/>\nTitle: Projection technique for the g-matrix calculation<br \/>\nSpeaker: <strong>Antonio Cebreiro<\/strong><\/li>\n<li>Date:\u00a0May 10, 12:00 pm<br \/>\nTitle: Interactions between electron-deficient systems. Interesting peculiarities<br \/>\nSpeaker: <strong>Manuel Yanez<\/strong><\/li>\n<li>Date:\u00a0May 3, 12:00 pm<br \/>\nTitle: Exploring the PEMFC Triple Phase Boundary: A Theoretical-Experimental Analysis<br \/>\nSpeaker: <strong>Juan Carlos Jim\u00e9nez<\/strong><\/li>\n<li>Date:\u00a0April 26, 12:00 pm<br \/>\nTitle: Quadruple bonding between main-group atoms and the peculiar bonding of fluorine anion F-<br \/>\nSpeaker: <strong>Gernot Frenking<\/strong><\/li>\n<li>Date:\u00a0March 8, 12:00 pm<br \/>\nTitle: Asymmetric dilanthanide clusters as platforms for addressable qubits<br \/>\nSpeaker: <strong>Hanae Bouhlejour<\/strong><\/li>\n<li>Date:\u00a0February 23, 12:00 pm<br \/>\nTitle: Computational protein design and engineering<br \/>\nSpeaker: <strong>Francesca Peccati<\/strong><\/li>\n<li>Date:\u00a0February 8, 12:00 pm<br \/>\nTitle: Excited states by coupling PNOFs with the ERPA (<a style=\"color: slateblue;\" href=\"https:\/\/arxiv.org\/abs\/2311.05504\" target=\"_blank\" rel=\"noopener\">2311.05504<\/a>)<br \/>\nSpeaker: <strong>Juan Felipe Huan Lew Yee<\/strong><\/li>\n<li>Date:\u00a0January 26, 12:00 pm<br \/>\nTitle: Time evolution of natural orbitals in ab initio molecular dynamics (<a style=\"color: slateblue;\" href=\"https:\/\/arxiv.org\/abs\/2311.04802\" target=\"_blank\" rel=\"noopener\">2311.04802<\/a>, <a style=\"color: mediumslateblue;\" href=\"https:\/\/arxiv.org\/abs\/2312.07163\" target=\"_blank\" rel=\"noopener\"> 2312.07163<\/a>)<br \/>\nSpeaker: <strong>Mario Piris<\/strong><\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p><strong>2023<\/strong><\/p>\n<ul>\n<li style=\"list-style-type: none;\">\n<ul>\n<li>Date:\u00a0December 15, 12:00 pm<br \/>\nTitle: Electron spin relaxation in boron-doped graphene nanofragments<br \/>\nSpeaker: <strong>Roberto Alvarez Boto<\/strong><\/li>\n<li>Date:\u00a0November 24, 12:00 pm<br \/>\nTitle: Rules governing metal coordination in clusters from A\u03b2-Zn(II) complexes from quantum mechanical calculations<br \/>\nSpeaker: <strong>Julen Aduriz<\/strong><\/li>\n<li>Date:\u00a0November 10, 12:00 pm<br \/>\nTitle: Multi-Scale Theoretical Investigation of the Linear and Nonlinear Optical Responses of Di-8-ANEPPS Embedded in Complex Environments: on the Way to Explore the Complexity of Cell Membranes<br \/>\nSpeaker: <strong>Charlotte Bouquiaux<\/strong><\/li>\n<li>Date:\u00a0October 27, 12:00 pm<br \/>\nTitle: Computational characterization of the reaction mechanisms for the polymerization of glycidol with B(C6F5)3 and Lewis bases.<br \/>\nSpeaker: <strong>Xuban Gastearena<\/strong><\/li>\n<li>Date:\u00a0October 20, 12:00 pm<br \/>\nTitle: Electron Correlation: Measures &amp; Diagnostics<br \/>\nSpeaker: <strong>Eduard Matito<\/strong><\/li>\n<li>Date:\u00a0June 15, 12:00 pm<br \/>\nTitle: Unveiling electron correlation from approximate Coulomb Holes<br \/>\nSpeaker: <strong>Markel Gonzalez de Txabarri<\/strong><\/li>\n<li>Date:\u00a0June 2, 11:00 am<br \/>\nTitle: Unraveling Entropy: From origins to protein folding<br \/>\nSpeaker: <strong>David Silva<\/strong><\/li>\n<li>Date:\u00a0May 18, 12:00 pm<br \/>\nTitle: Ground and Excited State Aromaticity as a Strategy to Design Singlet Fission<br \/>\nSpeaker: <strong>Juan Carlos Roldao<\/strong><\/li>\n<li>Date:\u00a0May 5, 12:00 pm<br \/>\nTitle: Electronic structure method development<br \/>\nSpeaker: <strong>Andrei Palau<\/strong><\/li>\n<li>Date:\u00a0April 21, 12:00 pm<br \/>\nTitle: Redox photoactivation of metal-complexes bearing flavins<br \/>\nSpeaker: <strong>Juan Sanchez<\/strong><\/li>\n<li>Date:\u00a0April 5, 12:00 pm<br \/>\nTitle: Development of new density functional approximations<br \/>\nSpeaker: <strong>Javier Dominguez<\/strong><\/li>\n<li>Date:\u00a0March 10, 12:00 pm<br \/>\nTitle: Graphene nanofragments for quantum computation<br \/>\nSpeaker: <strong>Roberto Alvarez Boto<\/strong><\/li>\n<li>Date:\u00a0February 24, 12:00 pm<br \/>\nTitle: Hydrongen Tunneling in Catalytic Hydrolysis and Alchoholysis of Silane<br \/>\nSpeaker: <strong>Jon Mattin Matxain<\/strong><\/li>\n<li>Date:\u00a0February 10, 12:00 pm<br \/>\nTitle: Metal-based prodrugs for cancer chemotherapy<br \/>\nSpeaker: <strong>Maria Jesus Moran<\/strong><\/li>\n<li>Date:\u00a0January 27, 12:00 pm<br \/>\nTitle: How reliable are modern density functionals to simulate vibrational spectroscopies?<br \/>\nSpeaker: <strong>Eduard Matito<\/strong><\/li>\n<li>Date:\u00a0January 13, 12:00 pm<br \/>\nTitle: Current developments: mingled methods for the treatment of electron correlation<br \/>\nSpeaker: <strong>Jos\u00e9 Aar\u00f3n Rodr\u00edguez Jim\u00e9nez<\/strong><br \/>\nTitle: An Alternative Approach to the g-Matrix: Theory and Applications<br \/>\nSpeaker: <strong>Antonio Cebreiro<\/strong><\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p><strong>2022<\/strong><\/p>\n<ul>\n<li style=\"list-style-type: none;\">\n<ul>\n<li>Date:\u00a0December 16, 12:00 pm.<br \/>\nTitle: Ligand binding free energies for drug discovery: A Bayesian network-wide analysis<br \/>\nSpeaker: <strong>Mario Fernandez Pendas<\/strong><\/li>\n<li>Date:\u00a0November 25, 12:00 pm.<br \/>\nTitle: An alternative approach to the g-matrix: theory and applications<br \/>\nSpeaker: <strong>Antonio Cebreiro<\/strong><br \/>\nTitle: Pt:Ge ratio as a lever of activity and selectivity control of PtGe clusters<br \/>\nSpeaker: <strong>Elisa Jimenez<\/strong><\/li>\n<li>Date:\u00a0November 2, 12:00 pm.<br \/>\nTitle: Performance of PNOF on the charge delocalization error (<a style=\"color: slateblue;\" href=\"https:\/\/arxiv.org\/abs\/2012.15662\" target=\"_blank\" rel=\"noopener\">JCP154.064102<\/a>)<br \/>\nSpeaker: <strong>Juan Felipe Huan Lew Yee<\/strong><br \/>\nTitle: Gold compounds for the bio orthogonal chemical modification of proteins<br \/>\nSpeaker: <strong>Raphael De Paiva<\/strong><\/li>\n<li>Date:\u00a0October 14, 12:00 pm.<br \/>\nTitle: DFT study on amyloid beta-zinc coordination<br \/>\nSpeaker: <strong>Julen Aduriz<\/strong><br \/>\nTitle: <a href=\"https:\/\/www.ehu.eus\/chemistry\/theory\/wordpress\/wp-content\/uploads\/talk-Piris.pdf\" target=\"_blank\" rel=\"noopener\">Global Natural Orbital Functional <\/a> (<a style=\"color: slateblue;\" href=\"https:\/\/arxiv.org\/abs\/2112.02119\" target=\"_blank\" rel=\"noopener\">PRL127.233001<\/a>, <a style=\"color: mediumslateblue;\" href=\"https:\/\/arxiv.org\/abs\/2203.12447\" target=\"_blank\" rel=\"noopener\"> JCP156.214102<\/a>)<br \/>\nSpeaker: <strong>Mario Piris<\/strong><\/li>\n<li>Date:\u00a0September 30, 12:00 pm.<br \/>\nTitle: Entropy Production and Quantum Effects in Nanothermodynamics<br \/>\nSpeaker: <strong>Vladimiro Mujica<\/strong><\/li>\n<li>Date:\u00a0May 20, 10:00 am.<br \/>\nTitle: Ge as a promoter for the catalytic oxidation of CO by Pt clusters<br \/>\nSpeaker: <strong>Andoni Ugartemendia<\/strong><br \/>\nTitle: Chirality transfer phenomena mediated by plasmonic electromagnetic fields<br \/>\nSpeaker: <strong>Jesus M. Ugalde<\/strong><\/li>\n<li>Date:\u00a0May 6, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Electronic couplings and interactions in rubrene crystal<br \/>\nSpeaker: <strong>Aitor D\u00edaz-Andr\u00e9s<\/strong><br \/>\nTitle: Floating functions method to correct the out-of-plane bending frequencies issue<br \/>\nSpeaker: <strong>Rub\u00e9n Ferrad\u00e1s<\/strong><\/li>\n<li>Date:\u00a0April 8, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Natural-orbital based multireference diagnostic for wavefunction methods<br \/>\nSpeaker: <strong>Xiang Xu<\/strong><br \/>\nTitle: The strength of a chemical bond<br \/>\nSpeaker: <strong>Gernot Frenking<\/strong><\/li>\n<li>Date:\u00a0March 24, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Spurious oscillations Affecting the Nuclear Derivatives in KS-DFT<br \/>\nSpeaker: <strong>Sebastian P. Sitkiewicz<\/strong><br \/>\nTitle: Flavin-photocatalyzed activation of metal-based anticancer complexes: a brief summary of the last 5 years<br \/>\nSpeaker: <strong>Luca Salassa<\/strong><\/li>\n<li>Date:\u00a0March 18, 11:00 am. (Zoom Meeting)<br \/>\nTitle: Lowest lying states of X-3 triangles. (X=Al,Ga,In,Tl) Can we determine the origin of their Aromaticity?<br \/>\nSpeaker: <strong>Txema Mercero<\/strong><br \/>\nTitle: Aluminum compounds &amp; Entropy<br \/>\nSpeaker: <strong>David Silva Brea<\/strong><\/li>\n<li>Date:\u00a0February 25, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Liquid-liquid phase separation from composition alone<br \/>\nSpeaker: <strong>David de Sancho<\/strong><\/li>\n<li>Date:\u00a0February 11, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Triplet Excitonic States Character Description in Perylenebismide Dimers<br \/>\nSpeaker: <strong>Mar\u00eda Zubiria<\/strong><br \/>\nTitle: Molecular dynamics simulations of solid-state electrolytes for batteries<br \/>\nSpeaker: <strong>Javier Carrasco (CIC EnergiGUNE)<\/strong><\/li>\n<li>Date:\u00a0January 28, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: A perspective of the KT group: Map of the Group, Research Lines and Overlaps, and Dissemination\/Transference Strategies<br \/>\nSpeakers: <strong>Xabier Lopez; Jon Mattin Matxain<\/strong><\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p><strong>2021<\/strong><\/p>\n<ul>\n<li style=\"list-style-type: none;\">\n<ul>\n<li>Date:\u00a0December 15, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Gallium Arsenide Clusters: On the Doping of Ga12As12<br \/>\nSpeaker: <strong>Aar\u00f3n Rodr\u00edguez Jim\u00e9nez<\/strong><br \/>\nTitle: Metalloenzyme Design by Directed Evolution and Computation<br \/>\nSpeaker: <strong>Gonzalo Jim\u00e9nez-Os\u00e9s (CIC BioGUNE)<\/strong><\/li>\n<li>Date:\u00a0November 17, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: The Intriguing Aromaticity of (Sub)Phthalocyanines<br \/>\nSpeaker: <strong>Silvia Escayola<\/strong><br \/>\nTitle: Delocalization Errors in Density Functional Approximations<br \/>\nSpeaker: <strong>Eloy Ramos-C\u00f3rdoba<\/strong><\/li>\n<li>Date:\u00a0November 3, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Time-resolved spin-orbit effects in hydrogen halides<br \/>\nSpeaker: <strong>Antonio Cebreiro<\/strong><\/li>\n<li>Date:\u00a0October 20, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Anticancer and Photophysical properties of a N^C^N-coordinated Pt(II) complex<br \/>\nSpeaker: <strong>Stefano Scoditti<\/strong><br \/>\nTitle: Ab initio spin dynamics in single molecule magnets<br \/>\nSpeaker: <strong>Daniel Reta<\/strong><\/li>\n<li>Date:\u00a0October 6, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Effect of molecular structure in the chain mobility of dichalcogenide-based polymers with self-healing capacity<br \/>\nSpeaker: <strong>Mikel Irigoyen<\/strong><br \/>\nTitle: X-rays to probe the biological life of inorganic systems<br \/>\nSpeaker: <strong>Carlos S\u00e1nchez<\/strong><\/li>\n<li>Date:\u00a0June 9, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Chemical tuning of supramolecular excited states in a thiophene cage geometry<br \/>\nSpeaker: <strong>Claire Tonnel\u00e9<\/strong><br \/>\nTitle: New insights on the interaction of phenanthroline based ligands and metal complexes and polyoxometalates with dna targets<br \/>\nSpeaker: <strong>Adri\u00e1 Gil-Mestres<\/strong><\/li>\n<li>Date:\u00a0May 26, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches<br \/>\nSpeaker: <strong>Carmelo Naim<\/strong><br \/>\nTitle: Where\u2019s the spin? A DFT Study of Mixed-Valence Cyanide-Bridged Ruthenium Polypyridines<br \/>\nSpeaker: <strong>German Pieslinger<\/strong><\/li>\n<li>Date:\u00a0May 12, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Al-induced conformational changes in neuropeptide fragments: enthalpy-entropy compensation<br \/>\nSpeaker: <strong>David Silva<\/strong><br \/>\nTitle: Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations<br \/>\nSpeaker: <strong>Pedro B. Coto<\/strong><\/li>\n<li>Date:\u00a0April 28, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Few electron systems confined in Gaussian potential wells: connection to Hooke atoms<br \/>\nSpeaker: <strong> Xabier Telleria <\/strong><br \/>\nTitle: NCIPLOT4 &#8211; A new step toward the quantitative analysis of noncovalent interactions<br \/>\nSpeaker: <strong> Roberto \u00c1lvarez Boto <\/strong><\/li>\n<li>Date:\u00a0April 14, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Recent developments for the study of molecular photophysics<br \/>\nSpeaker: <strong> David Casanova <\/strong><br \/>\nTitle: TBA<br \/>\nSpeaker: <strong> Jos\u00e9 Lanuza <\/strong><\/li>\n<li>Date:\u00a0March 31, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: LS-DFT method to study duplex- and G-Quadruplex-DNA interacting Mo-based ligand<br \/>\nSpeaker: <strong>Iker Ortiz de Luzuriaga<\/strong><br \/>\nTitle: Computational approach to the synthesis of phosphaphenalenes<br \/>\nSpeaker: <strong>Abel De C\u00f3zar<\/strong><\/li>\n<li>Date:\u00a0February 24, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Computational Study of pincer-metal interactions for self-healing polymers<br \/>\nSpeaker: <strong>Maialen Galdeano<\/strong><br \/>\nTitle: Introduction to PyQchem: a python interface for Q-Chem<br \/>\nSpeaker: <strong>Abel Carreras<\/strong><\/li>\n<li>Date:\u00a0February 10, 12:00 pm. (EHU Blackboard Collaborate)<br \/>\nTitle: Structural and conformational study of FMN-containing miniSOG<br \/>\nSpeaker: <strong>Oksana Azpitarte<\/strong><br \/>\nTitle: Deciphering Electron Correlation: Range Separation of the Coulomb Hole<br \/>\nSpeaker: <strong>Eduard Matito<\/strong><\/li>\n<li>Date:\u00a0January 27, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Conjugated organic diradicals and polyradicals: electronic structure and photophysics<br \/>\nSpeaker: <strong>Mar\u00eda E. Sandoval-Salinas<\/strong><\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p><strong>2020<\/strong><\/p>\n<ul>\n<li style=\"list-style-type: none;\">\n<ul>\n<li>Date:\u00a0December 16, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Doping platinum with germanium: a novel way to mitigate the CO poisoning<br \/>\nSpeaker: <strong>Andoni Ugartemendia<\/strong><br \/>\nTitle: Double excitations in BODIPY and their impact on low-lying excited states<br \/>\nSpeaker: <strong>Ver\u00f2nica Postils Rib\u00f3<\/strong><\/li>\n<li>Date:\u00a0December 2, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Formation of one-dimensional coordination polymers in molecular junctions<br \/>\nSpeaker: <strong>Rub\u00e9n Ferrad\u00e1s<\/strong><\/li>\n<li>Date:\u00a0November 18, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: The Role of CT States in Molecular excimers<br \/>\nSpeaker: <strong>Maria Zubiria<\/strong><br \/>\nTitle: Understanding the mol. basis of anion selectivity in ClC-ec1 ion channels using MD<br \/>\nSpeaker: <strong>Gabriele dalla Torre<\/strong><\/li>\n<li>Date:\u00a0November 4, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Kinetic and thermodynamic hysteresis in thermal clustering of gold nanoparticles.<br \/>\nSpeaker: <strong>Joscha Kruse<\/strong><br \/>\nTitle: AdaptiveMasterMSM, a Python package for adaptive sampling simulations<br \/>\nSpeaker: <strong>Ion Mitxelena<\/strong><\/li>\n<li>Date:\u00a0October 21, 12:00 pm. (Zoom Meeting)<br \/>\nTitle: Computer simulations of intrinsically disordered proteins in the hypoxic response<br \/>\nSpeaker: <strong>Irene Ruiz<\/strong><br \/>\nTitle: Surprising insights on Protein aggregation and Protein absorption<br \/>\nSpeaker: <strong>Ivan Coluzza<\/strong><\/li>\n<li>Date: October 7, 12:00 pm (Zoom Meeting).<br \/>\nTitle: A minimal dispersion model based on molecular hydrogen<br \/>\nSpeaker: <strong>Xiang Xu<\/strong><br \/>\nTitle: Determinants of reversibility in amyloid formation from molecular simulations<br \/>\nSpeaker: <strong>Mario Fernandez Pend\u00e1s<\/strong><\/li>\n<li>Date:\u00a0March 11, 12:00 pm.<br \/>\nTitle:\u00a0Adsorption of CO2 and Alcohols on Graphene<br \/>\nSpeaker:\u00a0<strong>Ronen Zangi<\/strong><\/li>\n<li>Date:\u00a0March 4, 12:00 pm.<br \/>\nTitle:\u00a0Development and applications of natural orbital functional theory<br \/>\nSpeaker:\u00a0<strong>Ion Mitxelena<\/strong><\/li>\n<li>Date:\u00a0February 12, 12:00 pm.<br \/>\nTitle:\u00a0Flavin catalysis for nanozymes<br \/>\nSpeaker:\u00a0<strong>\u00c1lvaro Mart\u00ednez<\/strong><\/li>\n<li>Date: January 15, 12pm.<br \/>\nTitle: A computational mechanistic study of non-classical platinum anticancer drugs<br \/>\nSpeaker: <strong>Eslam Moustafa<\/strong><\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p><strong>2019<\/strong><\/p>\n<ul>\n<li style=\"list-style-type: none;\">\n<ul>\n<li>Date: December 18, 12:00 pm.<br \/>\nTitle:\u00a0Phosphate Hydrolysis Catalyzed by Molybdenum(VI) Species<br \/>\nSpeaker: <strong>Jose Lanuza<\/strong><\/li>\n<li>Date: December 4, 12:00 pm.<br \/>\nTitle: Theoretical approach to II-VI nanoclusters in ionic liquids<br \/>\nSpeaker: <strong>Jon Zubeltzu<\/strong><\/li>\n<li>Date: November 20, 12:00 pm.<br \/>\nTitle:\u00a0Diselenide bond as an alternative to disulfide bond in self-healing materials<br \/>\nSpeaker: <strong>Mikel Irigoyen<\/strong><\/li>\n<li>Date: November 5, 12:00 pm.<br \/>\nTitle: Magnetic phase diagrams for few-electron-systems confined in gaussian potentials<br \/>\nSpeaker: <strong>Xabier Telleria<\/strong><\/li>\n<li>Date: October 23, 12:00 pm.<br \/>\nTitle: DFT and semi-empirical methods to study duplex- and G-quadruplex-DNA interacting Mo-based drug<br \/>\nSpeaker: <strong>Iker Ortiz de Luzuriaga<\/strong><\/li>\n<li>Date: September 25, 12:00 pm<br \/>\nTitle:\u00a0Interactions and ordering of Imidazolium-Based Ionic Liquids around Metal Nanoparticles<br \/>\nSpeaker: <strong>Mohamed Ahmed Nosir<\/strong><\/li>\n<li>Date: September 11, 12:00 pm.<br \/>\nTitle: <a href=\"https:\/\/www.ehu.eus\/chemistry\/theory\/wordpress\/wp-content\/uploads\/lecture_11.09.19.pdf\" target=\"_blank\" rel=\"noopener\">Natural Orbital Functional for Multiplets <\/a> (<a style=\"color: slateblue;\" href=\"https:\/\/arxiv.org\/abs\/1908.05501\" target=\"_blank\" rel=\"noopener\">PRA100.032508<\/a>)<br \/>\nSpeaker: <strong>Mario Piris<\/strong><\/li>\n<\/ul>\n<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Date: April 17th, 10:00 am Place: Kimika Fakultatea (Sal\u00f3n de Actos) Title: Quasiparticles in van der Waals bonded hexagonal Boron Nitride structures Speaker:\u00a0Ra\u00fal Amaury Quintero Monsebaiz 2026 Date: March 6th, 10:10 am Place: DIPC (Josebe Olarra Auditorium) Title: Can Aromaticity be Evaluated Using Atomic Partitions based on the Hilbert-space? Speaker:\u00a0Joan Gr\u00e8bol Date: February 20th, 10:00 [&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-13818","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\/13818","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=13818"}],"version-history":[{"count":262,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/13818\/revisions"}],"predecessor-version":[{"id":22337,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/13818\/revisions\/22337"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=13818"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=13818"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=13818"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}