Past Group Seminars

Place: Salon de Actos of the Faculty of Chemistry

    2024

    • Date: October 4, 12:00 pm
      Title: Concepts of Orbital Entanglement and Correlation in Quantum Chemistry
      Speaker: Lexin Ding
    • Date: October 3, 12:00 pm
      Title: Quantum Anamorphosis: A Novel Quantum Chemical Route for Predicting Magnetic Interactions in Polynuclear Transition Metal Clusters
      Speaker: Giovanni Li Manni
    • Date: September 13, 12:00 pm
      Title: Understanding Physicochemical properties of the Biomolecules/Biomimetics through Molecular Modeling
      Speaker: Nicholus Bhattacharjee
    • Date: June 14, 12:00 pm
      Title: Understanding crystallization in solution and at interfaces from first principles
      Speaker: Pablo Piaggi
    • Date: May 31, 12:00 pm
      Title: Projection technique for the g-matrix calculation
      Speaker: Antonio Cebreiro
    • Date: May 10, 12:00 pm
      Title: Interactions between electron-deficient systems. Interesting peculiarities
      Speaker: Manuel Yanez
    • Date: May 3, 12:00 pm
      Title: Exploring the PEMFC Triple Phase Boundary: A Theoretical-Experimental Analysis
      Speaker: Juan Carlos Jiménez
    • Date: April 26, 12:00 pm
      Title: Quadruple bonding between main-group atoms and the peculiar bonding of fluorine anion F-
      Speaker: Gernot Frenking
    • Date: March 8, 12:00 pm
      Title: Asymmetric dilanthanide clusters as platforms for addressable qubits
      Speaker: Hanae Bouhlejour
    • Date: February 23, 12:00 pm
      Title: Computational protein design and engineering
      Speaker: Francesca Peccati
    • Date: February 8, 12:00 pm
      Title: Excited states by coupling PNOFs with the ERPA (2311.05504)
      Speaker: Juan Felipe Huan Lew Yee
    • Date: January 26, 12:00 pm
      Title: Time evolution of natural orbitals in ab initio molecular dynamics (2311.04802, 2312.07163)
      Speaker: Mario Piris
    2023

    • Date: December 15, 12:00 pm
      Title: Electron spin relaxation in boron-doped graphene nanofragments
      Speaker: Roberto Alvarez Boto
    • Date: November 24, 12:00 pm
      Title: Rules governing metal coordination in clusters from Aβ-Zn(II) complexes from quantum mechanical calculations
      Speaker: Julen Aduriz
    • Date: November 10, 12:00 pm
      Title: 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
      Speaker: Charlotte Bouquiaux
    • Date: October 27, 12:00 pm
      Title: Computational characterization of the reaction mechanisms for the polymerization of glycidol with B(C6F5)3 and Lewis bases.
      Speaker: Xuban Gastearena
    • Date: October 20, 12:00 pm
      Title: Electron Correlation: Measures & Diagnostics
      Speaker: Eduard Matito
    • Date: June 15, 12:00 pm
      Title: Unveiling electron correlation from approximate Coulomb Holes
      Speaker: Markel Gonzalez de Txabarri
    • Date: June 2, 11:00 am
      Title: Unraveling Entropy: From origins to protein folding
      Speaker: David Silva
    • Date: May 18, 12:00 pm
      Title: Ground and Excited State Aromaticity as a Strategy to Design Singlet Fission
      Speaker: Juan Carlos Roldao
    • Date: May 5, 12:00 pm
      Title: Electronic structure method development
      Speaker: Andrei Palau
    • Date: April 21, 12:00 pm
      Title: Redox photoactivation of metal-complexes bearing flavins
      Speaker: Juan Sanchez
    • Date: April 5, 12:00 pm
      Title: Development of new density functional approximations
      Speaker: Javier Dominguez
    • Date: March 10, 12:00 pm
      Title: Graphene nanofragments for quantum computation
      Speaker: Roberto Alvarez Boto
    • Date: February 24, 12:00 pm
      Title: Hydrongen Tunneling in Catalytic Hydrolysis and Alchoholysis of Silane
      Speaker: Jon Mattin Matxain
    • Date: February 10, 12:00 pm
      Title: Metal-based prodrugs for cancer chemotherapy
      Speaker: Maria Jesus Moran
    • Date: January 27, 12:00 pm
      Title: How reliable are modern density functionals to simulate vibrational spectroscopies?
      Speaker: Eduard Matito
    • Date: January 13, 12:00 pm
      Title: Current developments: mingled methods for the treatment of electron correlation
      Speaker: José Aarón Rodríguez Jiménez
      Title: An Alternative Approach to the g-Matrix: Theory and Applications
      Speaker: Antonio Cebreiro

2022
Place: Sala de Conferencias Josebe Olarra Lizarralde, DIPC1 (ground floor)

    • Date: December 16, 12:00 pm.
      Title: Ligand binding free energies for drug discovery: A Bayesian network-wide analysis
      Speaker: Mario Fernandez Pendas
    • Date: November 25, 12:00 pm.
      Title: An alternative approach to the g-matrix: theory and applications
      Speaker: Antonio Cebreiro
      Title: Pt:Ge ratio as a lever of activity and selectivity control of PtGe clusters
      Speaker: Elisa Jimenez
    • Date: November 2, 12:00 pm.
      Title: Performance of PNOF on the charge delocalization error (JCP154.064102)
      Speaker: Juan Felipe Huan Lew Yee
      Title: Gold compounds for the bio orthogonal chemical modification of proteins
      Speaker: Raphael De Paiva
    • Date: October 14, 12:00 pm.
      Title: DFT study on amyloid beta-zinc coordination
      Speaker: Julen Aduriz
      Title: Global Natural Orbital Functional (PRL127.233001, JCP156.214102)
      Speaker: Mario Piris
    • Date: September 30, 12:00 pm.
      Title: Entropy Production and Quantum Effects in Nanothermodynamics
      Speaker: Vladimiro Mujica
    • Date: May 20, 10:00 am.
      Title: Ge as a promoter for the catalytic oxidation of CO by Pt clusters
      Speaker: Andoni Ugartemendia
      Title: Chirality transfer phenomena mediated by plasmonic electromagnetic fields
      Speaker: Jesus M. Ugalde
    • Date: May 6, 12:00 pm. (Zoom Meeting)
      Title: Electronic couplings and interactions in rubrene crystal
      Speaker: Aitor Díaz-Andrés
      Title: Floating functions method to correct the out-of-plane bending frequencies issue
      Speaker: Rubén Ferradás
    • Date: April 8, 12:00 pm. (Zoom Meeting)
      Title: Natural-orbital based multireference diagnostic for wavefunction methods
      Speaker: Xiang Xu
      Title: The strength of a chemical bond
      Speaker: Gernot Frenking
    • Date: March 24, 12:00 pm. (Zoom Meeting)
      Title: Spurious oscillations Affecting the Nuclear Derivatives in KS-DFT
      Speaker: Sebastian P. Sitkiewicz
      Title: Flavin-photocatalyzed activation of metal-based anticancer complexes: a brief summary of the last 5 years
      Speaker: Luca Salassa
    • Date: March 18, 11:00 am. (Zoom Meeting)
      Title: Lowest lying states of X-3 triangles. (X=Al,Ga,In,Tl) Can we determine the origin of their Aromaticity?
      Speaker: Txema Mercero
      Title: Aluminum compounds & Entropy
      Speaker: David Silva Brea
    • Date: February 25, 12:00 pm. (Zoom Meeting)
      Title: Liquid-liquid phase separation from composition alone
      Speaker: David de Sancho
    • Date: February 11, 12:00 pm. (Zoom Meeting)
      Title: Triplet Excitonic States Character Description in Perylenebismide Dimers
      Speaker: María Zubiria
      Title: Molecular dynamics simulations of solid-state electrolytes for batteries
      Speaker: Javier Carrasco (CIC EnergiGUNE)
    • Date: January 28, 12:00 pm. (Zoom Meeting)
      Title: A perspective of the KT group: Map of the Group, Research Lines and Overlaps, and Dissemination/Transference Strategies
      Speakers: Xabier Lopez; Jon Mattin Matxain

2021

    • Date: December 15, 12:00 pm. (Zoom Meeting)
      Title: Gallium Arsenide Clusters: On the Doping of Ga12As12
      Speaker: Aarón Rodríguez Jiménez
      Title: Metalloenzyme Design by Directed Evolution and Computation
      Speaker: Gonzalo Jiménez-Osés (CIC BioGUNE)
    • Date: November 17, 12:00 pm. (Zoom Meeting)
      Title: The Intriguing Aromaticity of (Sub)Phthalocyanines
      Speaker: Silvia Escayola
      Title: Delocalization Errors in Density Functional Approximations
      Speaker: Eloy Ramos-Córdoba
    • Date: November 3, 12:00 pm. (Zoom Meeting)
      Title: Time-resolved spin-orbit effects in hydrogen halides
      Speaker: Antonio Cebreiro
    • Date: October 20, 12:00 pm. (Zoom Meeting)
      Title: Anticancer and Photophysical properties of a N^C^N-coordinated Pt(II) complex
      Speaker: Stefano Scoditti
      Title: Ab initio spin dynamics in single molecule magnets
      Speaker: Daniel Reta
    • Date: October 6, 12:00 pm. (Zoom Meeting)
      Title: Effect of molecular structure in the chain mobility of dichalcogenide-based polymers with self-healing capacity
      Speaker: Mikel Irigoyen
      Title: X-rays to probe the biological life of inorganic systems
      Speaker: Carlos Sánchez
    • Date: June 9, 12:00 pm. (Zoom Meeting)
      Title: Chemical tuning of supramolecular excited states in a thiophene cage geometry
      Speaker: Claire Tonnelé
      Title: New insights on the interaction of phenanthroline based ligands and metal complexes and polyoxometalates with dna targets
      Speaker: Adriá Gil-Mestres
    • Date: May 26, 12:00 pm. (Zoom Meeting)
      Title: Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches
      Speaker: Carmelo Naim
      Title: Where’s the spin? A DFT Study of Mixed-Valence Cyanide-Bridged Ruthenium Polypyridines
      Speaker: German Pieslinger
    • Date: May 12, 12:00 pm. (Zoom Meeting)
      Title: Al-induced conformational changes in neuropeptide fragments: enthalpy-entropy compensation
      Speaker: David Silva
      Title: Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations
      Speaker: Pedro B. Coto
    • Date: April 28, 12:00 pm. (Zoom Meeting)
      Title: Few electron systems confined in Gaussian potential wells: connection to Hooke atoms
      Speaker: Xabier Telleria
      Title: NCIPLOT4 – A new step toward the quantitative analysis of noncovalent interactions
      Speaker: Roberto Álvarez Boto
    • Date: April 14, 12:00 pm. (Zoom Meeting)
      Title: Recent developments for the study of molecular photophysics
      Speaker: David Casanova
      Title: TBA
      Speaker: José Lanuza
    • Date: March 31, 12:00 pm. (Zoom Meeting)
      Title: LS-DFT method to study duplex- and G-Quadruplex-DNA interacting Mo-based ligand
      Speaker: Iker Ortiz de Luzuriaga
      Title: Computational approach to the synthesis of phosphaphenalenes
      Speaker: Abel De Cózar
    • Date: February 24, 12:00 pm. (Zoom Meeting)
      Title: Computational Study of pincer-metal interactions for self-healing polymers
      Speaker: Maialen Galdeano
      Title: Introduction to PyQchem: a python interface for Q-Chem
      Speaker: Abel Carreras
    • Date: February 10, 12:00 pm. (EHU Blackboard Collaborate)
      Title: Structural and conformational study of FMN-containing miniSOG
      Speaker: Oksana Azpitarte
      Title: Deciphering Electron Correlation: Range Separation of the Coulomb Hole
      Speaker: Eduard Matito
    • Date: January 27, 12:00 pm. (Zoom Meeting)
      Title: Conjugated organic diradicals and polyradicals: electronic structure and photophysics
      Speaker: María E. Sandoval-Salinas

2020

    • Date: December 16, 12:00 pm. (Zoom Meeting)
      Title: Doping platinum with germanium: a novel way to mitigate the CO poisoning
      Speaker: Andoni Ugartemendia
      Title: Double excitations in BODIPY and their impact on low-lying excited states
      Speaker: Verònica Postils Ribó
    • Date: December 2, 12:00 pm. (Zoom Meeting)
      Title: Formation of one-dimensional coordination polymers in molecular junctions
      Speaker: Rubén Ferradás
    • Date: November 18, 12:00 pm. (Zoom Meeting)
      Title: The Role of CT States in Molecular excimers
      Speaker: Maria Zubiria
      Title: Understanding the mol. basis of anion selectivity in ClC-ec1 ion channels using MD
      Speaker: Gabriele dalla Torre
    • Date: November 4, 12:00 pm. (Zoom Meeting)
      Title: Kinetic and thermodynamic hysteresis in thermal clustering of gold nanoparticles.
      Speaker: Joscha Kruse
      Title: AdaptiveMasterMSM, a Python package for adaptive sampling simulations
      Speaker: Ion Mitxelena
    • Date: October 21, 12:00 pm. (Zoom Meeting)
      Title: Computer simulations of intrinsically disordered proteins in the hypoxic response
      Speaker: Irene Ruiz
      Title: Surprising insights on Protein aggregation and Protein absorption
      Speaker: Ivan Coluzza
    • Date: October 7, 12:00 pm (Zoom Meeting).
      Title: A minimal dispersion model based on molecular hydrogen
      Speaker: Xiang Xu
      Title: Determinants of reversibility in amyloid formation from molecular simulations
      Speaker: Mario Fernandez Pendás
    • Date: March 11, 12:00 pm.
      Title: Adsorption of CO2 and Alcohols on Graphene
      Speaker: Ronen Zangi
    • Date: March 4, 12:00 pm.
      Title: Development and applications of natural orbital functional theory
      Speaker: Ion Mitxelena
    • Date: February 12, 12:00 pm.
      Title: Flavin catalysis for nanozymes
      Speaker: Álvaro Martínez
    • Date: January 15, 12pm.
      Title: A computational mechanistic study of non-classical platinum anticancer drugs
      Speaker: Eslam Moustafa

2019

    • Date: December 18, 12:00 pm.
      Title: Phosphate Hydrolysis Catalyzed by Molybdenum(VI) Species
      Speaker: Jose Lanuza
    • Date: December 4, 12:00 pm.
      Title: Theoretical approach to II-VI nanoclusters in ionic liquids
      Speaker: Jon Zubeltzu
    • Date: November 20, 12:00 pm.
      Title: Diselenide bond as an alternative to disulfide bond in self-healing materials
      Speaker: Mikel Irigoyen
    • Date: November 5, 12:00 pm.
      Title: Magnetic phase diagrams for few-electron-systems confined in gaussian potentials
      Speaker: Xabier Telleria
    • Date: October 23, 12:00 pm.
      Title: DFT and semi-empirical methods to study duplex- and G-quadruplex-DNA interacting Mo-based drug
      Speaker: Iker Ortiz de Luzuriaga
    • Date: September 25, 12:00 pm
      Title: Interactions and ordering of Imidazolium-Based Ionic Liquids around Metal Nanoparticles
      Speaker: Mohamed Ahmed Nosir
    • Date: September 11, 12:00 pm.
      Title: Natural Orbital Functional for Multiplets (PRA100.032508)
      Speaker: Mario Piris