Planning
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
Introduction to theoretical chemistry methods (Paris Cité 357E Halles aux Farines ) - R. Vuilleumier |
|
|
14:00 - 17:00
|
Basis in Density Functional Theory - C. Adamo |
|
Tuesday, January 28, 2025
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
Static Analysis of Potential Energy Surfaces - A. Moncomble |
|
|
14:00 - 17:00
|
Application of Hartree-Fock theory to core-level ionization process - S. Carniato |
|
Wednesday, January 29, 2025
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
Introduction to classical molecular simulations #1 - A. Serva |
|
|
14:00 - 17:00
|
Introduction to classical molecular simulations #2 - A. Serva |
|
Thursday, January 30, 2025
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
Electronic Structure and Spectroscopies: methods, problems and some solutions - M. Hochlaf |
|
|
14:00 - 17:00
|
Design and application of machine-learning potentials for accurate and efficient molecular dynamics simulations - T. Plé |
|
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
[MME] Topological graphs in MD simulations and LLM machine learning for vibrational spectroscopies. (ParisSaclay-ICP-Magat) - M.-P. Gaigeot |
|
|
09:00 - 12:00
|
[SEDQA] Théorie Valence Bond pour la structure électronique et la réactivité - B. Braida |
|
|
14:00 - 17:00
|
Chimie Théorique et Centres de Calcul (ParisSaclay-IDRIS) - Thibaut Véry |
|
Saturday, February 1, 2025
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
[SEDQA] Excited-state dynamics - F. Agostini |
|
|
09:00 - 12:00
|
[MME] Molecular dynamics with advanced force fields - C. Clavaguerra |
|
|
14:00 - 17:00
|
[MME] Modeling photoactive systems with TDDFT (Paris Cité Lavoisier 210) - A. Perrier-Pineau |
|
|
14:00 - 17:00
|
[SEDQA] Topology : recovering classical concepts from quantum chemistry - J. Contreras Garcia, P. Reinhardt |
|
Tuesday, February 4, 2025
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
Modeling periodic systems at atomic scale with quantum chemical methods - M. Seydou |
|
|
14:00 - 17:00
|
[MME] Modeling redox potentials of cations in proteins - A. de la Lande |
|
|
14:00 - 17:00
|
[SEDQA] TDDFT in action - I. Ciofini |
|
Wednesday, February 5, 2025
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
[MME] Multi-scale methods for molecular simulations of cellular environments - F. Sterpone, S. sacquin Mora |
|
|
09:00 - 12:00
|
[SEDQA]Unimolecular Reactivity: Kinetics and dynamics - R. Spezia |
|
|
14:00 - 17:00
|
[MME] Modeling interface reactivity - F. Labat |
|
|
14:00 - 17:00
|
[SEDQA] Relativistic effects in quantum chemistry - V. Vallet |
|
Thursday, February 6, 2025
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
[MME] Hybrid QM/QM’ or QM/MM methodologies - E. Derat |
|
|
09:00 - 12:00
|
[SEDQA] Quantum dynamic with Multiconfigurational Time-Dependent Hartree (MCTDH) Method - D. Pelaez Ruiz |
|
|
14:00 - 17:00
|
[SEDQA] The role and assessment of intermolecular interactions in systems derived from biomineralization and biomaterials - F. Tiellens |
|
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
Meeting with Industrials |
|
|
14:00 - 17:00
|
xxx |
|
|
