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Introduction to theoretical chemistry methods

Application of Hartree-Fock theory to core-level ionization process

Basis in Density Functional Theory

Electronic Structure and Spectroscopies: ...

Introduction to classical molecular simulations #1

Introduction to classical molecular simulations #2

Modeling periodic systems at atomic scale with quantum chemical methods

Static Analysis of Potential Energy Surfaces

[MME] Multi-scale methods for molecular simulations of cellular environments
[SEDQA]TD-DFT in action

[MME] Modeling photoactive systems with TDDFT
[SEDQA] Topology : recovering classical concepts from quantum chemistry

Break

[SEDQA] Quantum dynamic with Multiconfigurational Time-Dependent Hartree (MCTDH) Method

[MME] Advanced force fields for molecular simulations
[SEDQA] Theory of reaction kinetics and dynamics

[SEDQA] Excited-state dynamics
[MME] Hybrid QM/QM’ or QM/MM methodologies

[MME] Modeling redox potentials of cations in proteins
[SEDQA] Valence Bond Theory

[MME] Modeling interface reactivity
[SEDQA] Valence Bond Theory

Machine Learning Potentials in Chemistry

[MME] The role and assessment of intermolecular interactions in systems derived from biomineralization and biomaterials
[SEDQA] Relativistic effects in quantum chemistry

[MME] Topological graphs in MD simulations and LLM machine learning for vibrational spectroscopies

Chimie Théorique et Centres de Calcul

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