| 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 |
| Oksana Azpitarte |
UPV/EHU |
10 |
COMPUTATIONAL STUDY OF PHOTOACTIVATABLE ARENE-RUTHENIUM COMPLEXES |
| 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. |
|
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| 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 |
|
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| 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 |
|
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| 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 |
|
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| Jinggang Lan |
University of Zurich |
27 |
Water-Metal Interfaces from Ab-initio Molecular Dynamics |
| Angelo Giussani |
UV |
28 |
Study the chemiluminescence mechanism of luminol |
|
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| 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 |
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| Ramon Sayos |
UB |
31 |
Bifunctional catalysts at work: unravelling synergic effects by kinetic Monte Carlo simulations |
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| Andoni Ugartemendia |
UPV/EHU |
32 |
Doping of Pt nanocatalysts to decrease CO deactivation |
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