OPTION 2

An overview of the most commonly used computational and modeling methods in the field of solid-state chemistry, categorized by the spatial and temporal scales that can be studied using these methods:

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

(2) Force-field-based modeling (atomistic and coarse-grained),

(3) Hybrid QMMM and AACG modeling.

Overview of various computational techniques: static and optimization calculations, molecular dynamics, and Monte Carlo simulations.

The EU will include lectures and lab sessions. Two modeling lab assignments will be offered: modeling techniques in classical mechanics and quantum calculations.

            CM: 11:00 a.m.

            TD: 9:00 a.m.

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"Hybrid" materials constitute a new class of materials that combine organic ligands linking inorganic units; they are being studied more and more, both from a fundamental and an applied perspective.

In this course unit, two main categories of hybrid materials will be covered:

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

CM: 10 a.m.

TD: 10 a.m.

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This course unit is dedicated to introducing inorganic materials and nanomaterials intended for use in the biomedical field (imaging, therapy, implants). This course unit builds upon the knowledge acquired in course unit HAC930C (Development of Materials for Health). The course aims to explore health-related issues and the role of inorganic materials and nanomaterials in diagnosis, therapy, and well-being. Strategies for developing future inorganic materials and nanomaterials based on theragnostics, multifunctionality, and smart materials will also be addressed.

The EU program includes lectures and tutorials. Students will be assigned a group project on the (theoretical) study of a material or inorganic nanomaterials for health applications.    

CM: 11

 TD: 9

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