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Computational Chemistry 4

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Group Leader : Dr. Noelia Faginas-Lago, University of Perugia, IT
Public : This test has been designed to evaluate a level of competence in chemistry equivalent at the end of a Master degree in computational chemistry of the specialized chemistry area in agreement with the Chemistry Euromaster® requirement.
Duration : You may answer the questions in any order during 60 minutes.
Structure : The test consists of 30 questions covering the 12 topics given below (2 of each topics from 1-4 and 6-12, and 8 of topic 5).

Application field: Application of computational chemistry research

1. Advanced electronic structures: Electronic structure and correlation (Hartree-Fock method, electron correlation) - Density Functional Theory- Relativistic theory (Introduction to relativistic quantum chemistry, introduction to linear scaling methods in quantum chemistry).
2. Molecular Virtual reality: Virtual reality in molecular sciences (introduction, world wide web technologies, the modelling languages: VRML and XRD).
3. Advances computational techniques: sequential parallel algorithms (parallel programming models, eigen values and eigenvectors problem, object oriented approach to parallel programming) - Grid platforms and services (grid tools and technologies, web services and tools).
4. Atmosphere and Space: Born-Oppenheimer approximation on aerothermodynamics - chemical reactions rates - theoretical estimates of reaction observables - molecular dynamics simulations of surface processes (catalytic process in aerospace).
5. Molecular and collision dynamics: Scattering theory (two body collisions: room classical models to exact dynamical treatments, semi classical approaches) - Molecular dynamics ( a parallel view, cluster dynamics) - The Car-Parrinello method (first principle molecular dynamics).
6. Excited states dynamics and spectroscopy: theoretical calculation of dense molecular spectra (Green’s functions, the ADC methods, interpretation of spectra, computating excited state lifetimes) - Excited states dynamics (electronic transitions and nuclear motion).
7. Computer Modelling and simulations: Solvation and free energy (Monte Carlo computer simulations), use of QM/MM methods in modelling and simulations.
8. Reactivity, Catalysis and Kinetics: Reactivity and catalysis (the principle of catalysis, the non linear molecular approach) - thermodynamics and kinectics.
9. Condensed matter: Solid state - Liquid state (statistical mechanics, phase transition, molecular dynamics, Monte Carlo method).
10. Molecular Biological systems: Modelling approaches (conformational analysis, molecular docking).
11. Materials by design: Electron correlation (Local orbitals for quasi classical degenerated systems).
12. Statistical mechanics: regression analysis, statistical mechanics.
     

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