CHOICE 2

General presentation of the most commonly used computational and modeling methods in the field of solid state chemistry according to the spatial and temporal scales that can be studied with them:

(1) Quantum calculations (Hartree Fock, Post-Hartree Fock methods, DFT),

(2) Force field based modeling (atomistic and coarse grain),

(3) Hybrid QMM and AACG modeling.

Presentation of the different calculation techniques: static and optimization calculations, molecular dynamics and Monte Carlo.

The UE will have courses of type CM and TP. Two practical modeling works will be proposed: modeling techniques in classical mechanics and quantum calculations.

            CM : 11H

            TD : 9H

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Hybrid" materials are a new family of materials, associating organic ligands with inorganic entities, and are increasingly studied at both fundamental and application levels.

In this EU, two main categories of hybrid materials will be discussed:

• Coordination Networks and Metal-Organic Frameworks
• Organosilicon/carbon materials

CM : 10 h

TD : 10 h

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This teaching unit is dedicated to the presentation of inorganic materials and nanomaterials for use in the biomedical field (imaging, therapy, implants). This UE is the deepening of the knowledge acquired in the UE HAC930C (Development of materials for health). The aim is to develop health issues and inorganic materials and nanomaterials in diagnosis, therapy and well-being. Strategies for the development of future inorganic materials and nanomaterials based on therapeutics and multifunctionality, and smart materials will also be addressed.

The UE includes lectures and tutorials. A group project on the (theoretical) study of an inorganic material or nanomaterials for health will be proposed to the students.    

CM : 11

 TD : 9

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