Projet PHYMOL (Horizon Europe, appel à projets 2021)
Action : Doctoral Networks
Panel : Physics
Statut du projet : SIGNED

Weak intermolecular interactions are the driving force of relevant processes including protein folding, charge transfer through solid state junctions in solar cells and collisions in interstellar gas clouds. Understanding the nature of these forces is essential to achieve better control and optimization of these processes. Nowadays, modelling has become an essential tool for unravelling experiments and aiding materials design. However, the accurate description of weak interactions is plenty of challenges for many theoretical approaches. Atomistic simulations can help decipher the mechanisms underlying complex processes nonetheless precise molecular potentials are required to achieve a quantitative and qualitative description of these physical-chemical processes. Despite the importance of this field, there is, at present, no systematic and comprehensive training in this subject, particularly in the fundamentals of the theory, method development, techniques to rigorously test the theory using experimental data, and the creation of new models using detailed physical understanding combined with machine-learning. The PHYMOL network aims to fill in this fill this gap by bringing together a group of experts in the field of chemical physics, intermolecular interactions, simulation and machine-learning with several industrial and academic partners. This program will exploit the synergies between an accurate description of intermolecular interactions and the use of machine learning techniques towards the generation of new molecular potentials. Combining scientific investigation with an intensive training program PHYMOL will help shape a new generation of researchers with the capability of developing accurate molecular potentials impacting a broad range of applications.

Mots clés : electronic structure methods, force fields, molecular dynamics, molecular crystals, empirical models

Participants :
- Université de Bâle (Suisse) — Partner, associated partner, Enseignement supérieur ou secondaire, subvention : 0.0 €
- Université de Saint-Jacques-de-Compostelle (Espagne) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 251971.2 €
- Université autonome de Madrid (Espagne) — Partner, associated partner, Enseignement supérieur ou secondaire, subvention : 0.0 €
- Fundacja candela (Pologne) — Partner, associated partner, Autres, subvention : 0.0 €
- Université Nicolas-Copernic (Pologne) — Coordinator, beneficiary, Enseignement supérieur ou secondaire, subvention : 453024.0 €
- University of California System (Etats-Unis) — Partner, associated partner, Enseignement supérieur ou secondaire, subvention : 0.0 €
- Institute of Organic Chemistry and Biochemistry (Rép. Tchèque) — Partner, associated partner, Recherche, subvention : 0.0 €
- Université Harvard (Etats-Unis) — Partner, associated partner, Organismes publics (hors enseignement & recherche), subvention : 0.0 €
- Conseil supérieur de la recherche scientifique (Espagne) — Partner, beneficiary, Recherche, subvention : 251971.2 €
- Avant-garde materials simulation deutschland gmbh (Allemagne) — Partner, beneficiary, Organismes privés (hors enseignement), subvention : 260539.2 €
- Kido dynamics espana sl (Espagne) — Partner, associated partner, Organismes privés (hors enseignement), subvention : 0.0 €
- Sorbonne Université (France) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 282693.6 €
- University College de Londres (Royaume-Uni) — Partner, associated partner, Enseignement supérieur ou secondaire, subvention : 0.0 €
- Université de la Colombie-Britannique (Canada) — Partner, associated partner, Enseignement supérieur ou secondaire, subvention : 0.0 €
- The Supercomputing Center of Galicia (Espagne) — Partner, associated partner, Autres, subvention : 0.0 €
- Nanogap Sub-NM-Powder (Spain) (Espagne) — Partner, associated partner, Organismes privés (hors enseignement), subvention : 0.0 €
- Université Radboud de Nimègue (Pays-Bas) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 274370.4 €
- Université du Luxembourg (Luxembourg) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 525240.0 €
- Soldrevet chemistry by thomas preston (Norvège) — Partner, associated partner, Organismes privés (hors enseignement), subvention : 0.0 €
- Queen Mary University of London (Royaume-Uni) — Partner, associated partner, Enseignement supérieur ou secondaire, subvention : 0.0 €
- Université Loránd Eötvös (Hongrie) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 228348.0 €
- Université d'Auburn (Etats-Unis) — Partner, associated partner, Enseignement supérieur ou secondaire, subvention : 0.0 €