Molecular modeling

This module takes the knowledge and skills acquired in Quantum Chemistry and applies them to the use of molecular modeling software. Various applications of this software will be explored in the fields of chemical reactivity, calculation of molecular properties, spectroscopy and analysis of reaction mechanisms.
This module will be useful for students wishing to become engineers in Research and Development, and who are particularly interested in developing tools for modeling and simulating the physico-chemical properties of matter. Completion of this module is a prerequisite for the CHPAN module in S7.
At the end of this course, students should be able to:
- Master the use of modern quantum chemistry software for current applications in molecular modeling.
- Know how to calculate and analyze the electronic properties of a molecular system.
- Know how to determine reaction paths by calculating the thermochemical and kinetic parameters associated with a given reaction.
- Know how to make a relevant choice of molecular modeling and calculation level when faced with a given problem.

Quantum Chemistry, Thermodynamics/Kinetics courses.

Part I: Quantum Chemistry for Molecular Modeling (MM)

Hartree-Fock (HF) and post-HF calculation methods
Semi-empirical methods, Huckel, Boundary Orbitals
Electron density and molecular properties
Developing an MM calculation

Part II: TD Machines in Molecular Modeling (MM)

General information on MM codes / Learning AMPAC software (Semichem)
Calculation of electronic properties on conjugated molecules (mesomeric and inductive effects)
Reactivity analysis using "Boundary Orbitals" or "Huckel" type models
Exploration of potential energy surfaces (search for transition states for a series of typical reactions) / Reaction mechanisms
Calculation of thermochemical, kinetic and spectroscopic properties, kinetic and spectroscopic properties.

L. RIVAIL - "Eléments de Chimie Quantique à l'usage des chimistes" (Editions du CNRS)
W. ATKINS and R.S. FRIEDMAN "Molecular Quantum Mechanics" (Oxford University Press)
N. LEVINE, "Quantum Chemistry" (Prentice Hall)