Monday, May 30, 2022
Time | Event | (+) |
14:00 - 17:30 | Registration | |
17:30 - 17:40 | Introduction - Boris Le Guennic | |
17:40 - 18:00 | Simple Models & Accurate Simulations - Ria Broer | |
18:00 - 19:00 | Some thoughts on the future of quantum chemical software development and recent progress in multi-reference methods - Frank Neese | |
19:00 - 20:30 | Dinner |
Tuesday, May 31, 2022
Time | Event | (+) |
09:00 - 10:00 | Disentangling ultrafast electronic and structural dynamics in photomagnetic materials - Eric Collet | |
10:00 - 10:20 | Organolanthanide complexes: ab initio electronic structure investigation and magnetic properties rationalization - Léo La Droitte | |
10:20 - 10:50 | Coffee break | |
10:50 - 11:30 | Magnetic properties of actinide complexes - Hélène Bolvin | |
11:30 - 12:10 | Towards a general and consistent evaluation of magnetic exchange couplings in KS-DFT - Grégoire David | |
12:10 - 14:20 | Lunch | |
14:20 - 15:00 | Physics of the Dzyaloshinskii-Moriya interaction - Nathalie Guihéry | |
15:00 - 15:20 | Impact of the electric field on magnetic parameters: disruptive Dzyaloshinskii-Moriya interaction - Barthélémy Pradines | |
15:20 - 15:40 | A photo-induced spin crossover based molecular switch and spin filter operating at room temperature - Nicolas Montenegro | |
15:40 - 16:00 | Many-Electron Tight Binding model applied to singlet fission - Aitor Sanchez | |
16:00 - 16:30 | Coffee break | |
16:30 - 17:30 | An experimental approach of the relaxation of the magnetic moments in lanthanide-based single-molecule magnets - Olivier Cador | |
17:30 - 17:50 | Including vibrational effects in MCD calculations - Nicolas Foglia | |
17:50 - 18:10 | Ab-Initio and ligand field analysis of structural variations of an air-stable single-ion magnet displaying magnetic blocking up to 4.0 K - Shashank Rao | |
19:30 - 20:30 | Dinner |
Wednesday, June 1, 2022
Time | Event | (+) |
09:00 - 10:00 | High-Pressure tuning of magnetism and ferroelectricity in multiferroic mixed-anion cuprates - Xavier Rocquefelte | |
10:00 - 10:20 | Solid-state effects on the singlet-triplet energy gaps of switchable biradicals - Jordi Ribas | |
10:20 - 10:50 | Coffee break | |
10:50 - 11:30 | Magnetic Exchange and Valence Delocalization in a Mixed Valence [FeIIFeIIITe2]+ Complex: Insights From Theory and Interpretations of Magnetic and Spectroscopic Data - Mihail Atanasov | |
11:30 - 12:10 | The difficult exploration of a chemical utopia - Jean-Paul Malrieu | |
12:10 - 15:00 | Lunch | |
15:00 - 19:00 | Excursion - Cap d'Erquy - Fort la Latte | |
19:30 - 20:30 | Dinner |
Thursday, June 2, 2022
Time | Event | (+) |
09:00 - 10:00 | Multireference Perturbation Theory: the n–electron valence state approach - Celestino Angeli | |
10:00 - 10:20 | Can one learn something from a Fully Contracted approach? - Jean-Paul Malrieu | |
10:20 - 10:50 | Coffee break | |
10:50 - 11:30 | Evidence for low-lying correlated gapped states in strained graphene and graphenic 2D-COFs - Ibério de P. R. Moreira | |
11:30 - 12:10 | Antiferromagnetic Exchange and Metal–Metal Bonding in Roussin's Black Sulfur and Selenium Salts - Daniel Santa Lucia | |
12:10 - 14:20 | Lunch | |
14:20 - 15:00 | In silico chiroptical properties of organo-lanthanide complexes - Maxime Grasser | |
15:00 - 15:20 | Magnetic behavior of encapsulated Single Molecules Magnets - Nelson David Arias Olivares | |
15:20 - 15:40 | Molecular Orbital Descriptor Approach (MODA): A Machine Learning descriptor based on first principles to predict magnetic couplings in organic magnets - Raul Santiago | |
15:40 - 16:00 | Using electronic structure methods to model Spin-Crossover processes in Inorganic Systems: From molecules to crystals - Jordi Cirera | |
16:00 - 16:30 | Coffee break | |
16:30 - 17:10 | Magnetic interactions with non-orthogonal configuration interaction - Coen de Graaf | |
17:10 - 18:10 | Roundtable | |
19:30 - 20:30 | Dinner |
Friday, June 3, 2022
Time | Event | (+) |
09:00 - 09:20 | Are the formal requirements of the many-body problem made obsolete by the fantastic progresses of our computational resources? - Jean-Paul Malrieu | |
09:20 - 10:00 | A pedagogical discussion of the size-consistency issue for selected configuration interaction methods - Vijay Gopal | |
10:00 - 10:20 | Building model Hamiltonians for solids - Léo Gaspard | |
10:20 - 11:00 | On the CAS explosion in polynuclear transition metal complexes - Rémi Maurice | |
11:00 - 11:10 | Concluding remarks - Boris Le Guennic | |
12:00 - 12:30 | Lunch box | |
13:00 - 16:00 | Participants departure |