UE2 - Conception

The following courses will be dedicated to the presentation and use of several types of designs, developed to answer different types of problems.

> Introduction
─ Objectives, technical and economical interest, investigation methodology.

> Constitutive elements
─ The factors : discrete, continuous, ... ; main factors, noise factors,...
─ Treatments, experimental units, ...
─ Observations, special case : quality (reduction of the signal to noise ratio).
─ The expected model, additivity hypotheses of the contributions, state vector, free or constrained effects.

> Searching for an optimal design of experiments
─ The sampling variance/co-variance matrix of the effects.
─ The a priori analysis of an experimentation, optimality criteria.
─ Execution of a designed experimental set (randomisation, error estimation, ...).
─ Reminder on the significance of statistical tests, risks, comparison of variance estimations (Fisher-Snedecor test), of mean estimations (Student test, Tuckey test) ...

> Presentation/use of some types of designs
─ Discrete factor designs : complete blocking, incomplete, latin squares, ...
─ Full factorial designs, 2p designs with interactions.
─ Fractional designs, Taguchi designs, Box designs ..., notion of aliases, resolution ...
─ Response surface designs, quadratic designs : Doehlert, composite, Box-Behnken.
─ Mixture designs.
─ Simplex design for optimum search.

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> Choice of the theoretical model to answer a molecular problem – 7.5h CM
─ Available theoretical methods and their limitations.
─ The problem of electronic correlation.
─ Choosing calculations parameters.
─ The potential energy surface of the excited states and the spectral modeling.
─ The importance of vibronic coupling.
─ Simple and advanced approaches to model reactivity

.> Setting up a strategy adapted to a problem – 7.5h CM and 10h TP
─ Study of an experimental problem (article).
─ Choice of a calculation strategy and its limits.
─ Choice of a problem to study and practice.
─ Simulation of the absorption and emission properties of complex molecules.

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