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10:00 - 12:00 (2h)
Introduction to theoretical chemistry methods
A. Monari & D. Lauvergnat
14:00 - 17:00 (3h)
Application of Hartree-Fock theory to core-level ionization process
S. Carniato
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9:00 - 12:00 (3h)
Basis in Density Functional Theory
C. Adamo
14:00 - 17:00 (3h)
Electronic Structure and Spectroscopies: ...
M. Hochlaf
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9:00 - 12:00 (3h)
Introduction to classical molecular simulations #1
A. Serva
14:00 - 17:00 (3h)
Introduction to classical molecular simulations #2
A. Serva
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9:00 - 12:00 (3h)
Modeling periodic systems at atomic scale with quantum chemical methods
M. Seydou
14:00 - 17:00 (3h)
Static Analysis of Potential Energy Surfaces
A. Moncomble
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9:00 - 12:00 (3h)
[MME] Multi-scale methods for molecular simulations of cellular environments
F. Sterpone, S. Sacquin Mora
9:00 - 12:00 (3h)
[SEDQA]TD-DFT in action
I. Ciofini
14:00 - 17:00 (3h)
[MME] Modeling photoactive systems with TDDFT
A. Perrier-Pineau
14:00 - 17:00 (3h)
[SEDQA] Topology : recovering classical concepts from quantum chemistry
J. Contreras Garcia, P. Reinhardt
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7:00 - 23:55 (16h55)
Break
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7:00 - 23:55 (16h55)
Break
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9:00 - 12:00 (3h)
[SEDQA] Quantum dynamic with Multiconfigurational Time-Dependent Hartree (MCTDH) Method
D. Peláez Ruiz
14:00 - 17:00 (3h)
[SEDQA] Quantum dynamic with Multiconfigurational Time-Dependent Hartree (MCTDH) Method
D. Peláez Ruiz
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9:00 - 12:00 (3h)
[MME] Advanced force fields for molecular simulations
E. Duboué-Dijon
9:00 - 12:00 (3h)
[SEDQA] Excited-state dynamics
F. Agostini
14:00 - 17:00 (3h)
[MME] Hybrid QM/QM’ or QM/MM methodologies
E. Derat
14:00 - 17:00 (3h)
[SEDQA] Theory of reaction kinetics and dynamics
R. Spezia
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9:00 - 12:00 (3h)
[MME] Modeling redox potentials of cations in proteins
A. de la Lande
10:00 - 12:00 (2h)
[SEDQA] Valence Bond Theory
B. Braïda
14:00 - 17:00 (3h)
[MME] Modeling interface reactivity
F. Labat
14:00 - 17:00 (3h)
[SEDQA] Valence Bond Theory
B. Braïda
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9:00 - 12:00 (3h)
Machine Learning Potentials in Chemistry
T. Plé
14:00 - 17:00 (3h)
[MME] The role and assessment of intermolecular interactions in systems derived from biomineralization and biomaterials
F. Tielens
14:00 - 17:00 (3h)
[SEDQA] Relativistic effects in quantum chemistry
V. Vallet
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9:00 - 12:00 (3h)
[MME] Topological graphs in MD simulations and LLM machine learning for vibrational spectroscopies
M.-P. Gaigeot
14:00 - 17:00 (3h)
Chimie Théorique et Centres de Calcul
T. Véry
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