Planning
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
Introduction to theoretical chemistry methods (Paris Cité 357E Halles aux Farines ) - R. Vuilleumier Paris Cité Salle 357E Halles Aux Farines |
|
|
14:00 - 17:00
|
Static Analysis of Potential Energy Surfaces (Paris Cité 357E Halles aux Farines ) - A. Moncomble Paris Cité Salle 357 E Halles aux Farines |
|
Tuesday, January 23, 2024
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
Application of Hartree-Fock theory to core-level ionization process (Paris Cité 270F Halle) - S. Carniato Salle 270F Halles Aux Farines |
|
|
14:00 - 17:00
|
Basis in Density Functional Theory (Paris Cité 270F Halle) - C. Adamo Salle 270F Halles aux Farines |
|
Wednesday, January 24, 2024
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
Introduction to classical molecular simulations #1 (Paris Cité Lavoisier 774 ) - A. Serva Paris Cité Lavoisier 774 |
|
|
14:00 - 17:00
|
Introduction to classical molecular simulations #2 (Paris Cité Lavoisier 774 ) - A. Serva Paris Cité Lavoisier 774 |
|
Thursday, January 25, 2024
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
Electronic Structure and Spectroscopies: methods, problems an madd some solutions (Paris Cité Lavoisier 774 ) - M. Hochlaf Paris Cité Lavoisier 774 |
|
|
14:00 - 17:00
|
CANCELED. Design and application of machine-learning potentials for accurate and efficient molecular dynamics simulations (Paris Cité Lavoisier 774 ) - T. Plé Paris Cité Lavoisier 774 |
|
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
[MME] Dynamique moléculaire ab initio : méthodes et applications dans divers domaines (phase gazeuse, phase liquide, interfaces solide/liquide et liquide/air) (ParisSaclay-ICP-Magat) - M.-P. Gaigeot |
|
|
09:00 - 12:00
|
[SEDQA] TDDFT in action (ChimieParisTech-205) - I. Ciofini |
|
|
14:00 - 17:00
|
Chimie Théorique et Centres de Calcul (ParisSaclay-IDRIS) - Thibaut Véry |
|
Saturday, January 27, 2024
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
Modeling periodic systems at atomic scale with quantum chemical methods. (Paris Cité 281F Halle) - Mahamadou Seydou |
|
|
14:00 - 17:00
|
[MME] Dynamique moléculaire et champs de forces polarisables (Paris Cité 1007 Germain) - J.-P. Piquemal |
|
|
14:00 - 17:00
|
[SEDQA] Excited-state dynamics (Paris Cité 357E Halles aux Farines ) - L. M. Ibele |
|
Tuesday, January 30, 2024
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
[MME] Modélisation de la réactivité aux interfaces (ChimieParisTech-4) - F. Labat |
|
|
09:00 - 12:00
|
[SEDQA] Topology : recovering classical concepts from quantum chemistry (Paris Cité Lavoisier 774 ) - J. Contreras, P. Reinhardt |
|
|
14:00 - 17:00
|
[MME] Modeling photoactive systems with TDDFT (ChimieParisTech-4) - A. Perrier-Pineau |
|
|
14:00 - 17:00
|
[SEDQA] Dynamique quantique avec la méthode Multiconfigurational Time-Dependent Hartree (MCTDH) (Paris Cité Lavoisier 774 ) - D. Pelaez Ruiz |
|
Wednesday, January 31, 2024
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
[MME] Hybrid QM/QM’ or QM/MM methodologies (zoom) - E. Derat |
|
|
09:00 - 12:00
|
[SEDQA] Relativistic effects in quantum chemistry (Paris Cité 1007 Germain) - V. Vallet |
|
|
14:00 - 17:00
|
[MME] Multi-scale methods for molecular simulations of cellular environments (Paris Cité 115 Gouges) - S. Sacquin-Mora, F. Sterpone |
|
|
14:00 - 17:00
|
[SEDQA] Réactivité uni-moléculaire : cinétique et dynamique (Paris Cité 390A Condorcet) - R. Spezia |
|
Thursday, February 1, 2024
| Time |
Event |
(+)
|
|
09:00 - 12:00
|
[MME] VASP workshop (Paris Cité 270F Halle) - A. Gouveia, M. Calatayud |
|
|
09:00 - 12:00
|
CANCELED[SEDQA] Théorie Valence Bond pour la structure électronique et la réactivité (Paris Cité 270F Halle) - B. Braïda |
|
|
14:00 - 17:00
|
[MME] Comment estimer les potentiels redox de cations dans les protéines par simulation numérique ? (Paris Cité 266 Gouges) - A. de la Lande |
|
|
14:00 - 17:00
|
[SEDQA] The role and assessment of intermolecular interactions in systems derived from biomineralization and biomaterials (Paris Cité 480F Halle) - F. Tielens |
|
| Time |
Event |
(+)
|
|
09:30 - 12:00
|
Présentation d’industriels, échanges (Paris Cité Lavoisier 227) - P. Ghesquiere |
|
|
