Place: Salon de Actos of the Faculty of Chemistry
-
2024
-
- 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
- Date: April 26, 12:00 pm
-
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
- Date: December 15, 12:00 pm
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
- Date: December 16, 12:00 pm.
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
- Date: December 15, 12:00 pm. (Zoom Meeting)
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
- Date: December 16, 12:00 pm. (Zoom Meeting)
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
- Date: December 18, 12:00 pm.
