11th Intensive Course
5th September 2016 to 1st October 2016
5th September 2016 to 1st October 2016
1. Advanced Electronic Structure Theory 1.1. Molecular Orbital Methods (course materials) 1.2. Wavefunction Analysis 1.3. Valence Bond Theory 1.4. Density Functional Theory (course materials) 1.5. Relativistic effects 1.6. Spectroscopy (course materials) 1.7. Excited states, photochemistry (course materials 1 , course materials 2 , course materials 3)
2.1. Classical MD 2.2. Accelerated sampling strategies 2.3. Free energy calculations 2.4. Molecular Quantum Dynamics
4. Ethics in Science (course materials)
6. Applied Computational Chemistry 6.1. Molecular Docking and Virtual Screening 6.2. Protein Dynamics and Energetics 6.3. Enzymatic Catalysis 6.4. Nanotechnology 6.5. Quantum Chemical Modeling of Enzymatic Catalysis
7.1. Parallel Computing 7.2. Grid Computing
9. Communication skills |
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© 2016 GQC-FCUP Home Top Maria João Ramos