Author University P# Title
Fernando Jiménez Grabalos UNIOVI 1 Assessing Atomic and Group Electrostatic Solvation Energies Following the Interacting Quantum Atoms Approach
Xabier Telleria UPV/EHU-DIPC 2 Aufbau principle and triplet-singlet gap in spherical
quantum dots
Elisa Jimenez UPV/EHU-DIPC 3 Novel 2D materials: computational prediction
Mikel Irigoyen UPV/EHU-Polymat 4 Diselenide bond as an alternative to disulfide bond in Self-Healing Materials
David Silva UPV/EHU 5  

Study of aluminum oxidation states in dierent environments.

Maria Zubiria UPV/EHU-DIPC 6 Characterization of the Lowest Triplet State in PDI  Aggregates
Alejandro Diaz-Marquez CNRS Paris 7 Molecular basis for thermophoresis in aqueous solutions
Enrique Arpa UAM 8 Photophysics and photodegradation of pterin chromophore and derivatives
Rafael Ramis UIB 9 The effects of α-synuclein glycation on its structure and dynamics revealed by coarse-grained replica-exchange molecular dynamics simulations
Fernando Romeo UAM 11 Deciphering the photophysics of canonical nucleobases ancestors: excited state potential energy surfaces of Barbituric Acid
Jose Lanuza UPV/EHU-DIPC 12 Aluminium Ion Promoted DPPH· Scavenging
N/A N/A 13 N/A
Asier Urrolabeitia UNIZAR 14 On the origin of olefin hydroarylation selectivity mediated by a Rh-NHC catalyst
Irene Casademont UPV/EHU-DIPC 15 Aplicability of the Baird’s Rule on Expanded Porphyrins
Eloy Ramos UPV/EHU-DIPC 16 Molecular properties for orbital-optimized second-order perturbation theory
Enrique Ortí UV 17 Self-assembly of N-heterotriangulenes to form helical supramolecularpolymers: A theoretical approach
Pedro Salvador UDG 18 On the erratic behaviour of conventional Mulliken-type analysis of two-electron density functions.    
Ruben Laplaza UNIZAR/Sorbonne U. 19 Density Error Localization in Density Functional Theory
Riccardo Alessandri RUG(NL) 20  Computation of the dielectric constant and its importance for organic photovoltaics 
Luis Enrique Aguilar Suarez RUG(NL) 21 Singlet fission materials for enhancing solar cell efficiency: a theoretical study theoretical study
Maialen Galdeano UPV/EHU-POLYMAT 22 Frustrated Lewis pairs as dynamic cross-links for responsive polymers  


 Jesus Cerdá UV 23  An Ab Initio Frenkel-Dayvidov Exciton Model for Dissecting Short- and Long-Range effects in Excitonic Couplings.
 Jon Iñaki Mujika DIPC 24 In Silico Design of Mimosine Containing Peptides as New Efficient Chelators of Aluminum  


 Sebastian P. Sitkiewicz UPV/EHU-DIPC 25 Theoretical Design of New Transition MetalMolecular Electrides
 Xiang Xu UPV/EHU-DIPC 26 Analysis of Dynamic and Nondynamic Correlation Diagnostic Tests  


 Jinggang Lan University of Zurich 27  Water-Metal Interfaces from Ab-initio Molecular Dynamics
 Angelo Giussani UV 28 Study the chemiluminescence mechanism of luminol  


Iker Ortiz De luzuriaga  UPV/EHU-nanoGUNE 29 Computational studies on the interaction of [Mo(μ-C3H5)Br (CO)2(phen)] with G-quadruplexes
 Martin Calvelo Souto USC 30 Molecular Dynamics study of self-assembling peptide nanotubes in a membrane environmet  


Ramon Sayos  UB 31  Bifunctional catalysts at work: unravelling synergic effects by kinetic Monte Carlo simulations         
Andoni Ugartemendia  UPV/EHU  32  Doping of Pt nanocatalysts to decrease CO deactivation