Kimika Teorikoa

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