1

Mira Kim

Analytical gradients and non-adiabatic couplings, within algebraic diagrammatic construction scheme

Heinrich Heine University, Düsseldorf

2

Kors Doedens

Vibronic coupling potential energy surface generator

Heinrich Heine University, Düsseldorf

3

Laura Hernandez

Organometallic Anticancer Drug Delivery and Activation through Ionic Liquids

EHU & DIPC

4

Unai Calvo

Multiscale Computational Study of Metal (Per)Oxides in Thermoplastic Vulcanizates

EHU & DIPC

5

Esteban M. di Mauro

Enhancing Fixed-Node Approximation in FCI-QMC for Many-Body Systems

Max Planck Institute For Solid State Research, Stuttgart

6

Al Mokhtar Lamsabhi

 Thermodynamic Insights into Amino Acid Interference with Canonical and Hachimoji DNA Base Pairing 

UAM

7

Marlene Bosquez

 Rovibrational quantum dynamics of simple van der Waals complexes 

Hevesy György PhD School of Chemistry, Budapest

8

Maria Florez

Through-Bond vs. Through-Space Conjugation in Phenyl-Based Polymers

IMDEA NANOSCIENCE & UV

9

Ramon Sayos

Study of CO₂ hydrogenation over Ni(111) usingmicrokinetic modelling and kinetic Monte Carlo methods

UB

10

Miquel Torrent

 Do Aprotic Solvents Modulate the Conformational Equilibria of Expanded Porphyrins?

EHU & DIPC

11

Antonio Cebreiro

State-Interaction Approach for molecular magnetism: beyond First-Order Spin-Orbit Effects

EHU & DIPC

12

J. Grèbol-Tomàs

Can Aromaticity be Evaluated Using Atomic Partitions based on the Hilbert-space?

EHU & DIPC

13

Janaarthana Babu

Enhancing RASCI Excitation Energy Accuracy with Second-Order Perturbation Theory

EHU & DIPC

14

 Non-covalent interaction analysis in protein folding trajectories

EHU & DIPC

15

Idoia Camara

Evaluating GePt surface as a Catalyst for Hydrogen Evolution: calculations of Voltage-Dependent Activation Energy

EHU & DIPC

16

Exploring N2 activation using novel Lewis acid/base pairs: computational insight into frustrated Lewis pair reactivity

Aromaticity in Large Macrocycles : A “Mirror, Mirror on the Wall” story