This is a novel and unique seminar. Specifically designed to provide a general introduction to computational chemistry tools and present the theoretical approaches (theories) involved. It aims at presenting all capabilities of state of the art computational chemistry packages. Specifically designed for chemists, chemical engineers, physicists and biologists.
- Introduction to theoretical chemistry
- Ab Initio, DFT, Semi Empirical, Monte Carlo, Molecular Dynamics
- Advantages and applications
- Energy surfaces
- Force fields
- Programming Theoretical Chemistry
Modeling of 3D chemical structures
- Periodic table
- Auto build
- Graphical User Interfaces [GUI]
- 3D models
- Structural characteristics
- Chemical Characteristics
- Electronic properties
- New substances creation
Process simulation/ case studies:
- ideal gases
- real fluids
- protein folding
- steric hindrances
- polymeric behavior
- chemical equilibrium
- examples of applications
- case studies published
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