KT-Seminars
2026
A computational quantum study on a proton bound heavy noble gas cluster: the [Kr2H]⁺
David Ruiz Rodas
Theoretical Study of Frustrated Lewis Pairs (FLP) as Catalyst in Chemistry: from Cyclic Polymerizations to N$_2$ Activation
Xuban Gastearena
Localized Alternatives to Becke Weights for Molecular Quadrature
Peter Gill
Motivating and constructing correlation diagrams for molecular transformations using X-Ray spectroscopic signatures: “Think Orbitals”
Ambar Banerjee
Chiral light-matter interactions – Circular dichroism and the anisotropic dissymmetry factor
Jakob Kranich
Self-Assembly of the Tau Protein: Liquid-Liquid Phase Separation and Fibrillization
Joan-Emma Shea
Are dative and ionic bonds one-electron bonds?
Ángel Martín Pendás
Performance of the simplified TD-DFT family of methods for the description of nonlinear optical properties: a benchmarking study
Verònica Postils
Pt Cluster Nucleation on Graphene/Ir(111): Role of Defects, Diffusion, and Pathways toward Single-Atom Catalysts
Ramon Bergua
Quasiparticles in van der Waals bonded hexagonal Boron Nitride structures
Raúl Amaury Quintero Monsebaiz
Can Aromaticity be Evaluated Using Atomic Partitions based on the Hilbert-space?
Joan Grèbol
SET-driven radical formation in nitroaromatics
Lisa Ebo
Theoretical simulation of metal complexes.
Julen Aduriz
An introduction to quantum computing for quantum chemistry
Nonia Vaquero
Materials Engineering from Atomistic Simulations: Estimating Material Properties via MD
Unai Calvo
2025
Modelling Photoluminescence in Organic Systems: Exploring the impact of aggregation and mechanical effects on the molecular, electronic and optical properties
Josianne Owona
Thermochemical and electrochemical stability of ruthenium oxides: A DFT perspective
Iratxe Aguado Ruiz
Integrative computational microscopy: Bridging cellular 3D imaging with physics-based simulations for biological discovery
Sergio Cruz
Nonadiabatic Dynamics: Method Development and Applications.
Edison Salazar
Correcting DFT-based energies to enhance computational catalysis predictions
Ricardo Urrego Ortiz
Optimizing the oxidation potential of perylenes in the singlet and triplet states
Francisca Benítez
Number of Bonds in Diatomic Molecules from Excited State Potential Energy Curves
Ishita Bhattacharjee
Trick-tracking proteins with molecular modelling
Dulce Guzman
Mechanistic Insights into Ligand Photodissociation in Ru(II) Complexes for PACT Applications
Stefano Scoditti
Proton Transfer in CAGE 1:2 via Neural Network-based Force Field Simulations
Mikel Loizate
POL-KT – Applying Theoretical Chemistry in Polymer Science
Mikel Irigoien
Addressing chemical effects in Surface-Enhanced Raman Scattering
Roberto Álvarez Boto
Analysis of Local Descriptors of Dynamic and Nondynamic Correlation
Javier Dominguez
Redefining the dielectric response of nanoconfined liquids: insights from water
Jon Zubeltzu
Modelling of the elec. structure and spin conversion processes in triangular-shaped organic systems
Gaetano Ricci
Simulation of Ionic Liquids for Energy Applications
Hadrián Montes Campos
2024
Concepts of Orbital Entanglement and Correlation in Quantum Chemistry
Lexin Ding
Quantum Anamorphosis: A Novel Quantum Chemical Route for Predicting Magnetic Interactions in Polynuclear Transition Metal Clusters
Giovanni Li Manni
Understanding Physicochemical properties of the Biomolecules/Biomimetics through Molecular Modeling
Nicholus Bhattacharjee
Understanding crystallization in solution and at interfaces from first principles
Pablo Piaggi
Projection technique for the g-matrix calculation
Antonio Cebreiro
Interactions between electron-deficient systems. Interesting peculiarities
Manuel Yanez
Exploring the PEMFC Triple Phase Boundary: A Theoretical-Experimental Analysis
Juan Carlos Jiménez
Quadruple bonding between main-group atoms and the peculiar bonding of fluorine anion F-
Gernot Frenking
Asymmetric dilanthanide clusters as platforms for addressable qubits
Hanae Bouhlejour
Computational protein design and engineering
Francesca Peccati
Excited states by coupling PNOFs with the ERPA ( 2311.05504 )
Juan Felipe Huan Lew Yee
Time evolution of natural orbitals in ab initio molecular dynamics ( 2311.04802 , 2312.07163 )
Mario Piris
2023
Electron spin relaxation in boron-doped graphene nanofragments
Roberto Alvarez Boto
Rules governing metal coordination in clusters from Aβ-Zn(II) complexes from quantum mechanical calculations
Julen Aduriz
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
Charlotte Bouquiaux
Computational characterization of the reaction mechanisms for the polymerization of glycidol with B(C6F5)3 and Lewis bases.
Xuban Gastearena
Electron Correlation: Measures & Diagnostics
Eduard Matito
Unveiling electron correlation from approximate Coulomb Holes
Markel Gonzalez de Txabarri
Unraveling Entropy: From origins to protein folding
David Silva
Ground and Excited State Aromaticity as a Strategy to Design Singlet Fission
Juan Carlos Roldao
Electronic structure method development
Andrei Palau
Redox photoactivation of metal-complexes bearing flavins
Juan Sanchez
Development of new density functional approximations
Javier Dominguez
Graphene nanofragments for quantum computation
Roberto Alvarez Boto
Hydrongen Tunneling in Catalytic Hydrolysis and Alchoholysis of Silane
Jon Mattin Matxain
Metal-based prodrugs for cancer chemotherapy
Maria Jesus Moran
How reliable are modern density functionals to simulate vibrational spectroscopies?
Eduard Matito
Current developments: mingled methods for the treatment of electron correlation
José Aarón Rodríguez Jiménez
An Alternative Approach to the g-Matrix: Theory and Applications
Antonio Cebreiro
2022
Ligand binding free energies for drug discovery: A Bayesian network-wide analysis
Mario Fernandez Pendas
An alternative approach to the g-matrix: theory and applications
Antonio Cebreiro
Pt:Ge ratio as a lever of activity and selectivity control of PtGe clusters
Elisa Jimenez
Performance of PNOF on the charge delocalization error ( JCP154.064102 )
Juan Felipe Huan Lew Yee
Gold compounds for the bio orthogonal chemical modification of proteins
Raphael De Paiva
DFT study on amyloid beta-zinc coordination
Julen Aduriz
Global Natural Orbital Functional ( PRL127.233001 , JCP156.214102 )
Mario Piris
Global Natural Orbital Functional PRL127.233001 JCP156.214102
Entropy Production and Quantum Effects in Nanothermodynamics
Vladimiro Mujica
Ge as a promoter for the catalytic oxidation of CO by Pt clusters
Andoni Ugartemendia
Chirality transfer phenomena mediated by plasmonic electromagnetic fields
Jesus M. Ugalde
Electronic couplings and interactions in rubrene crystal
Aitor Díaz-Andrés
Floating functions method to correct the out-of-plane bending frequencies issue
Rubén Ferradás
Natural-orbital based multireference diagnostic for wavefunction methods
Xiang Xu
The strength of a chemical bond
Gernot Frenking
Spurious oscillations Affecting the Nuclear Derivatives in KS-DFT
Sebastian P. Sitkiewicz
Flavin-photocatalyzed activation of metal-based anticancer complexes: a brief summary of the last 5 years
Luca Salassa
Lowest lying states of X-3 triangles. (X=Al,Ga,In,Tl) Can we determine the origin of their Aromaticity?
Txema Mercero
Aluminum compounds & Entropy
David Silva Brea
Liquid-liquid phase separation from composition alone
David de Sancho
Triplet Excitonic States Character Description in Perylenebismide Dimers
María Zubiria
Molecular dynamics simulations of solid-state electrolytes for batteries
Javier Carrasco (CIC EnergiGUNE)
A perspective of the KT group: Map of the Group, Research Lines and Overlaps, and Dissemination/Transference Strategies
Xabier Lopez; Jon Mattin Matxain
2021
Gallium Arsenide Clusters: On the Doping of Ga12As12
Aarón Rodríguez Jiménez
Metalloenzyme Design by Directed Evolution and Computation
Gonzalo Jiménez-Osés (CIC BioGUNE)
The Intriguing Aromaticity of (Sub)Phthalocyanines
Silvia Escayola
Delocalization Errors in Density Functional Approximations
Eloy Ramos-Córdoba
Time-resolved spin-orbit effects in hydrogen halides
Antonio Cebreiro
Anticancer and Photophysical properties of a N^C^N-coordinated Pt(II) complex
Stefano Scoditti
Ab initio spin dynamics in single molecule magnets
Daniel Reta
Effect of molecular structure in the chain mobility of dichalcogenide-based polymers with self-healing capacity
Mikel Irigoyen
X-rays to probe the biological life of inorganic systems
Carlos Sánchez
Chemical tuning of supramolecular excited states in a thiophene cage geometry
Claire Tonnelé
New insights on the interaction of phenanthroline based ligands and metal complexes and polyoxometalates with dna targets
Adriá Gil-Mestres
Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches
Carmelo Naim
Where's the spin? A DFT Study of Mixed-Valence Cyanide-Bridged Ruthenium Polypyridines
German Pieslinger
Al-induced conformational changes in neuropeptide fragments: enthalpy-entropy compensation
David Silva
Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations
Pedro B. Coto
Few electron systems confined in Gaussian potential wells: connection to Hooke atoms
Xabier Telleria
NCIPLOT4 – A new step toward the quantitative analysis of noncovalent interactions
Roberto Álvarez Boto
Recent developments for the study of molecular photophysics
David Casanova
TBA
José Lanuza
LS-DFT method to study duplex- and G-Quadruplex-DNA interacting Mo-based ligand
Iker Ortiz de Luzuriaga
Computational approach to the synthesis of phosphaphenalenes
Abel De Cózar
Computational Study of pincer-metal interactions for self-healing polymers
Maialen Galdeano
Introduction to PyQchem: a python interface for Q-Chem
Abel Carreras
Structural and conformational study of FMN-containing miniSOG
Oksana Azpitarte
Deciphering Electron Correlation: Range Separation of the Coulomb Hole
Eduard Matito
Conjugated organic diradicals and polyradicals: electronic structure and photophysics
María E. Sandoval-Salinas
2020
Doping platinum with germanium: a novel way to mitigate the CO poisoning
Andoni Ugartemendia
Double excitations in BODIPY and their impact on low-lying excited states
Verònica Postils Ribó
Formation of one-dimensional coordination polymers in molecular junctions
Rubén Ferradás
The Role of CT States in Molecular excimers
Maria Zubiria
Understanding the mol. basis of anion selectivity in ClC-ec1 ion channels using MD
Gabriele dalla Torre
Kinetic and thermodynamic hysteresis in thermal clustering of gold nanoparticles.
Joscha Kruse
AdaptiveMasterMSM, a Python package for adaptive sampling simulations
Ion Mitxelena
Computer simulations of intrinsically disordered proteins in the hypoxic response
Irene Ruiz
Surprising insights on Protein aggregation and Protein absorption
Ivan Coluzza
A minimal dispersion model based on molecular hydrogen
Xiang Xu
Determinants of reversibility in amyloid formation from molecular simulations
Mario Fernandez Pendás
Adsorption of CO2 and Alcohols on Graphene
Ronen Zangi
Development and applications of natural orbital functional theory
Ion Mitxelena
Flavin catalysis for nanozymes
Álvaro Martínez
A computational mechanistic study of non-classical platinum anticancer drugs
Eslam Moustafa
2019
Phosphate Hydrolysis Catalyzed by Molybdenum(VI) Species
Jose Lanuza
Theoretical approach to II-VI nanoclusters in ionic liquids
Jon Zubeltzu
Diselenide bond as an alternative to disulfide bond in self-healing materials
Mikel Irigoyen
Magnetic phase diagrams for few-electron-systems confined in gaussian potentials
Xabier Telleria
DFT and semi-empirical methods to study duplex- and G-quadruplex-DNA interacting Mo-based drug
Iker Ortiz de Luzuriaga
Interactions and ordering of Imidazolium-Based Ionic Liquids around Metal Nanoparticles
Mohamed Ahmed Nosir
Natural Orbital Functional for Multiplets ( PRA100.032508 )
Mario Piris